B-IncStrDB

Crystal chemistry of transition metal diarsenates M₂As₂O₇ (M = Mn, Co, Ni, Zn): variants of the thortveitite structure

Authors:

Weil, Matthias; Stoger, Berthold

Journal:

Acta Crystallographica, Section B 66 603-614 (2010)

DOI:

https://doi.org/10.1107/S0108768110040802

B-IncStrDB ID: OZhgWzDctpQ Entry date: 2022-01-21 Last revision: 2023-07-26

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Mn2As2O7

Chemical data

Full Name: Dimanganese(II) diarsenate(V) [ Help ]

Structural Formula Sum: As2 Mn2 O7 [ Help ]

Structural Formula: Mn2 As2 O7 [ Help ]

Formula weight: 371.7 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): C 2/m [ Help ]

Space group name (Hall): -C 2y [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,y,-z
3	-x,-y,-z
4	x,-y,z
5	x+1/2,y+1/2,z
6	-x+1/2,y+1/2,-z
7	-x+1/2,-y+1/2,-z
8	x+1/2,-y+1/2,z

a: 6.7454(8) Å [ Help ]

b: 8.7561(10) Å [ Help ]

c: 4.8004(7) Å [ Help ]

α: 90.00 ° [ Help ]

β: 102.723(12) ° [ Help ]

γ: 90.00 ° [ Help ]

Volume: 276.57(6) Å³ [ Help ]

Z: 2 [ Help ]

Cell determination reflection Nb.: 25 [ Help ]

θ(min) for cell determination: 10.161 ° [ Help ]

θ(max) for cell determination: 16.563 ° [ Help ]

Cell measurement temperature: 295 K [ Help ]

μ: 16.421 mm^-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: HABITUS (Herrendorf, 1997) [ Help ]

Minimum transmission factor: 0.0613 [ Help ]

Maximum transmission factor: 0.2223 [ Help ]

Refinement details

Total nb. of reflections: 1012 [ Help ]

Nb. of observed reflections: 937 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.0388 [ Help ]

R(obs): 0.0365 [ Help ]

wR(obs): 0.0446 [ Help ]

wR(all): 0.0447 [ Help ]

S(all): 3.26 [ Help ]

Nb. of reflections: 1012 [ Help ]

Nb. of parameters: 32 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0006 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 3.39 e_Å^-3 [ Help ]

Δρ(min): -3.00 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 85E2(3) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom symbol	Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
As	As	0.77188(4)	0	0.59340(6)	0.00737(9)	Uani	d	.	1	.	.
Mn	Mn	0.5	0.19269(5)	0	0.00933(11)	Uani	d	.	1	.	.
O	O1	0.6069(4)	0	0.2792(5)	0.0115(5)	Uani	d	.	1	.	.
O	O2	1	0	0.5	0.063(3)	Uani	d	.	1	.	.
O	O3	0.7673(3)	-0.1587(2)	0.7836(4)	0.0135(4)	Uani	d	.	1	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
As	0.00475(14)	0.01204(15)	0.00509(14)	0	0.00062(8)	0	As
Mn	0.00768(18)	0.01120(18)	0.00854(19)	0	0.00056(13)	0	Mn
O1	0.0126(9)	0.0133(8)	0.0062(7)	0	-0.0034(6)	0	O
O2	0.013(2)	0.114(8)	0.069(6)	0	0.026(3)	0	O
O3	0.0152(7)	0.0139(6)	0.0109(6)	0.0046(5)	0.0017(5)	0.0042(5)	O

alpha-Co2As2O7

Chemical data

Full Name: Dicobalt(II) diarsenate(V) [ Help ]

Structural Formula Sum: As2 Co2 O7 [ Help ]

Structural Formula: Co2 As2 O7 [ Help ]

Formula weight: 379.7 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): P -1 [ Help ]

Space group name (Hall): -P 1 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,-z

a: 32.9920(16) Å [ Help ]

b: 5.3332(4) Å [ Help ]

c: 8.9775(6) Å [ Help ]

α: 58.4720(10) ° [ Help ]

β: 149.0110(10) ° [ Help ]

γ: 126.9760(10) ° [ Help ]

Volume: 649.64(9) Å³ [ Help ]

Z: 5 [ Help ]

Cell determination reflection Nb.: 4217 [ Help ]

θ(min) for cell determination: 2.682 ° [ Help ]

θ(max) for cell determination: 30.484 ° [ Help ]

Cell measurement temperature: 295 K [ Help ]

μ: 19.001 mm^-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: Habitus (Herrendorf, 1997) [ Help ]

Minimum transmission factor: 0.1088 [ Help ]

Maximum transmission factor: 0.5898 [ Help ]

Refinement details

Total nb. of reflections: 3866 [ Help ]

Nb. of observed reflections: 3229 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.0334 [ Help ]

R(obs): 0.0289 [ Help ]

wR(obs): 0.0338 [ Help ]

wR(all): 0.0342 [ Help ]

S(all): 1.63 [ Help ]

Nb. of reflections: 3866 [ Help ]

Nb. of parameters: 251 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0185 [ Help ]

Δ/σ(mean): 0.0012 [ Help ]

Δρ(max): 1.60 e_Å^-3 [ Help ]

Δρ(min): -1.51 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 744E1(10) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom symbol	Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
As	As-1	0.27563(2)	0.03232(9)	0.56295(8)	0.0079(5)	Uani	d	.	1	.	.
As	As-2	0.47399(2)	0.00583(8)	0.59727(8)	0.0068(5)	Uani	d	.	1	.	.
As	As-3	0.67185(2)	-0.05706(9)	0.62346(8)	0.0076(5)	Uani	d	.	1	.	.
As	As-4	0.86954(2)	0.01986(9)	0.57451(8)	0.0075(5)	Uani	d	.	1	.	.
As	As-5	1.07605(2)	-0.00107(8)	0.60689(8)	0.0072(5)	Uani	d	.	1	.	.
Co	Co-1	0.06274(3)	-0.37766(12)	0.00903(11)	0.0091(7)	Uani	d	.	1	.	.
Co	Co-2	0.26180(3)	-0.40089(12)	0.04059(11)	0.0094(7)	Uani	d	.	1	.	.
Co	Co-3	0.46174(3)	-0.37253(12)	-0.00686(11)	0.0092(7)	Uani	d	.	1	.	.
Co	Co-4	0.66162(3)	-0.36786(12)	0.01759(10)	0.0084(7)	Uani	d	.	1	.	.
Co	Co-5	0.86573(3)	-0.37974(12)	0.00489(11)	0.0106(8)	Uani	d	.	1	.	.
O	O1-1	0.17566(15)	0.0155(6)	0.2690(5)	0.010(4)	Uani	d	.	1	.	.
O	O1-2	0.37450(16)	-0.0054(6)	0.2803(5)	0.013(4)	Uani	d	.	1	.	.
O	O1-3	0.57949(16)	-0.0203(6)	0.2798(5)	0.010(4)	Uani	d	.	1	.	.
O	O1-4	0.77240(15)	0.0383(6)	0.2694(5)	0.009(4)	Uani	d	.	1	.	.
O	O1-5	0.97981(15)	0.0013(6)	0.2713(5)	0.011(4)	Uani	d	.	1	.	.
O	O2-1	0.29463(17)	0.1850(6)	0.3946(6)	0.012(4)	Uani	d	.	1	.	.
O	O2-2	0.5	0	0.5	0.043(12)	Uani	d	.	1	.	.
O	O2-4	0.8777(2)	0.0154(8)	0.4099(7)	0.027(5)	Uani	d	.	1	.	.
O	O3-1	0.07553(17)	-0.3309(6)	-0.2078(5)	0.011(4)	Uani	d	.	1	.	.
O	O3-2	0.28454(18)	-0.3095(7)	-0.2960(6)	0.021(5)	Uani	d	.	1	.	.
O	O3-3	0.47856(17)	-0.3219(6)	-0.2100(5)	0.012(4)	Uani	d	.	1	.	.
O	O3-4	0.67558(16)	-0.3741(6)	-0.1717(5)	0.010(4)	Uani	d	.	1	.	.
O	O3-5	0.88238(17)	-0.3044(6)	-0.2202(6)	0.014(4)	Uani	d	.	1	.	.
O	O3b-1	-0.14025(16)	-0.3239(6)	0.2087(5)	0.011(4)	Uani	d	.	1	.	.
O	O3b-2	0.05849(16)	-0.3418(6)	0.2281(6)	0.012(4)	Uani	d	.	1	.	.
O	O3b-3	0.25466(16)	-0.2855(6)	0.2053(5)	0.010(4)	Uani	d	.	1	.	.
O	O3b-4	0.46118(16)	-0.3325(6)	0.2223(6)	0.012(4)	Uani	d	.	1	.	.
O	O3b-5	0.65334(16)	-0.3196(6)	0.2078(6)	0.012(4)	Uani	d	.	1	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
As-1	0.00633(18)	0.00675(17)	0.00749(17)	0.00243(14)	0.00476(16)	-0.00076(13)	As
As-2	0.00616(17)	0.00639(17)	0.00662(17)	0.00235(13)	0.00477(16)	-0.00031(13)	As
As-3	0.00682(18)	0.00631(17)	0.00732(17)	0.00229(13)	0.00508(16)	-0.00068(13)	As
As-4	0.00626(18)	0.00705(17)	0.00681(17)	0.00247(14)	0.00466(16)	-0.00055(13)	As
As-5	0.00632(18)	0.00694(17)	0.00655(17)	0.00267(14)	0.00466(16)	-0.00030(13)	As
Co-1	0.0081(2)	0.0072(2)	0.0097(2)	0.00271(19)	0.0067(2)	-0.00016(19)	Co
Co-2	0.0081(2)	0.0076(2)	0.0105(2)	0.00224(19)	0.0068(2)	-0.00163(19)	Co
Co-3	0.0080(2)	0.0074(2)	0.0101(2)	0.00222(19)	0.0069(2)	-0.00089(19)	Co
Co-4	0.0082(2)	0.0073(2)	0.0085(2)	0.00300(19)	0.0065(2)	0.00030(18)	Co
Co-5	0.0088(2)	0.0074(2)	0.0112(2)	0.00354(19)	0.0071(2)	-0.00007(19)	Co
O1-1	0.0043(12)	0.0084(12)	0.0084(12)	0.0011(10)	0.0041(11)	-0.0013(10)	O
O1-2	0.0053(12)	0.0085(12)	0.0085(12)	0.0011(10)	0.0028(11)	-0.0025(10)	O
O1-3	0.0066(12)	0.0100(12)	0.0071(12)	0.0045(10)	0.0037(11)	0.0000(10)	O
O1-4	0.0056(12)	0.0079(12)	0.0067(11)	0.0025(10)	0.0038(11)	0.0000(9)	O
O1-5	0.0049(12)	0.0075(12)	0.0072(12)	0.0017(10)	0.0027(11)	-0.0016(10)	O
O2-1	0.0174(14)	0.0133(13)	0.0156(13)	0.0081(11)	0.0143(13)	0.0026(11)	O
O2-2	0.070(4)	0.042(3)	0.075(4)	0.013(3)	0.069(4)	-0.002(3)	O
O2-4	0.0264(17)	0.051(2)	0.0222(15)	0.0225(17)	0.0195(15)	0.0034(15)	O
O3-1	0.0155(14)	0.0077(12)	0.0123(12)	0.0071(11)	0.0114(12)	0.0041(10)	O
O3-2	0.0208(16)	0.0116(14)	0.0216(15)	0.0107(12)	0.0157(15)	0.0060(12)	O
O3-3	0.0161(14)	0.0084(12)	0.0125(12)	0.0083(11)	0.0118(12)	0.0051(10)	O
O3-4	0.0147(13)	0.0075(12)	0.0121(12)	0.0061(10)	0.0115(12)	0.0035(10)	O
O3-5	0.0165(14)	0.0090(13)	0.0152(13)	0.0090(11)	0.0125(13)	0.0051(11)	O
O3b-1	0.0087(13)	0.0081(12)	0.0109(12)	0.0004(10)	0.0072(12)	-0.0033(10)	O
O3b-2	0.0106(13)	0.0102(13)	0.0143(13)	-0.0007(10)	0.0098(12)	-0.0051(10)	O
O3b-3	0.0083(13)	0.0073(12)	0.0127(12)	-0.0017(10)	0.0080(12)	-0.0053(10)	O
O3b-4	0.0097(13)	0.0088(12)	0.0131(12)	0.0001(10)	0.0086(12)	-0.0042(10)	O
O3b-5	0.0087(13)	0.0135(13)	0.0133(13)	-0.0019(10)	0.0082(12)	-0.0084(11)	O

alpha-Ni2As2O7

Chemical data

Full Name: Dinickel(II) diarsenate(V) [ Help ]

Structural Formula Sum: As2 Ni2 O7 [ Help ]

Structural Formula: Ni2 As2 O7 [ Help ]

Formula weight: 379.2 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Space group name (H-M): P 1 [ Help ]

Space group name (Hall): P 1 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z

a: 19.497(4) Å [ Help ]

b: 5.2970(10) Å [ Help ]

c: 8.868(2) Å [ Help ]

α: 58.32(2) ° [ Help ]

β: 148.78(2) ° [ Help ]

γ: 127.30(2) ° [ Help ]

Volume: 377.5(3) Å³ [ Help ]

Z: 3 [ Help ]

Cell determination reflection Nb.: 2877 [ Help ]

θ(min) for cell determination: 2.820 ° [ Help ]

θ(max) for cell determination: 30.5024 ° [ Help ]

Cell measurement temperature: 295 K [ Help ]

μ: 20.508 mm^-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: HABITUS (Herrendorf, 1997) [ Help ]

Minimum transmission factor: 0.1087 [ Help ]

Maximum transmission factor: 0.5542 [ Help ]

Refinement details

Total nb. of reflections: 5394 [ Help ]

Nb. of observed reflections: 5331 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.0271 [ Help ]

R(obs): 0.0269 [ Help ]

wR(obs): 0.0316 [ Help ]

wR(all): 0.0317 [ Help ]

S(all): 1.76 [ Help ]

Nb. of reflections: 5394 [ Help ]

Nb. of parameters: 297 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 3 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0096 [ Help ]

Δ/σ(mean): 0.0009 [ Help ]

Δρ(max): 1.40 e_Å^-3 [ Help ]

Δρ(min): -0.71 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 970E1(11) [ Help ]

Absolute structure remarks: refine [ Help ]

Flack parameter: 0.020(10) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom symbol	Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
As	Asa-1	0.54807	0.007024	0.399531	0.0033(4)	Uani	d	.	1	.	.
As	Asa-2	0.87341(4)	0.97840(11)	0.43318(10)	0.0034(4)	Uani	d	.	1	.	.
As	Asa-3	0.21129(4)	0.01567(11)	0.38482(10)	0.0034(4)	Uani	d	.	1	.	.
As	Asb-1	0.11668(5)	0.03636(11)	0.56138(10)	0.0035(4)	Uani	d	.	1	.	.
As	Asb-2	0.46283(5)	0.01797(11)	0.59537(9)	0.0031(4)	Uani	d	.	1	.	.
As	Asb-3	0.78772(5)	0.94458(13)	0.62573(11)	0.0035(4)	Uani	d	.	1	.	.
Ni	Nia-1	0.90034(5)	0.42113(13)	0.93690(13)	0.0047(6)	Uani	d	.	1	.	.
Ni	Nia-2	0.22986(5)	0.38572(12)	0.97991(11)	0.0047(6)	Uani	d	.	1	.	.
Ni	Nia-3	0.56287(6)	0.37955(13)	0.99322(12)	0.0048(6)	Uani	d	.	1	.	.
Ni	Nib-1	0.77376(5)	0.64895(13)	0.01614(11)	0.0043(6)	Uani	d	.	1	.	.
Ni	Nib-2	0.11473(6)	0.64033(13)	0.98747(13)	0.0052(6)	Uani	d	.	1	.	.
Ni	Nib-3	0.43943(5)	0.64117(13)	0.98719(11)	0.0048(6)	Uani	d	.	1	.	.
O	O1a-1	0.7173(3)	0.0194(6)	0.7007(5)	0.005(3)	Uani	d	.	1	.	.
O	O1a-2	0.0431(3)	0.0021(6)	0.7230(5)	0.005(3)	Uani	d	.	1	.	.
O	O1a-3	0.3735(3)	0.0129(6)	0.7265(5)	0.006(3)	Uani	d	.	1	.	.
O	O1b-1	0.9536(3)	0.0562(6)	0.2529(5)	0.007(3)	Uani	d	.	1	.	.
O	O1b-2	0.3010(3)	0.0150(6)	0.2508(5)	0.007(3)	Uani	d	.	1	.	.
O	O1b-3	0.6351(3)	0.9876(6)	0.2705(5)	0.005(3)	Uani	d	.	1	.	.
O	O2-1	0.5444(3)	0.0119(8)	0.5822(6)	0.016(4)	Uani	d	.	1	.	.
O	O2-2	0.8394(3)	0.7920(6)	0.6049(5)	0.006(3)	Uani	d	.	1	.	.
O	O2-3	0.1330(3)	0.0239(8)	0.4026(6)	0.019(4)	Uani	d	.	1	.	.
O	O3a-1	0.8576(3)	0.3220(7)	0.3101(6)	0.014(4)	Uani	d	.	1	.	.
O	O3a-2	0.2165(3)	0.3519(6)	0.2033(5)	0.006(3)	Uani	d	.	1	.	.
O	O3a-3	0.5356(3)	0.3355(6)	0.2010(6)	0.008(3)	Uani	d	.	1	.	.
O	O3b-1	0.8004(3)	0.6258(6)	0.8445(5)	0.006(3)	Uani	d	.	1	.	.
O	O3b-2	0.1398(3)	0.7093(6)	0.7724(6)	0.008(3)	Uani	d	.	1	.	.
O	O3b-3	0.4591(3)	0.6790(6)	0.7741(6)	0.007(3)	Uani	d	.	1	.	.
O	O3c-1	0.7530(3)	0.7022(7)	0.1893(6)	0.007(3)	Uani	d	.	1	.	.
O	O3c-2	0.1061(3)	0.6858(6)	0.2045(6)	0.007(3)	Uani	d	.	1	.	.
O	O3c-3	0.4310(3)	0.6776(6)	0.2101(6)	0.008(3)	Uani	d	.	1	.	.
O	O3d-1	0.9205(3)	0.2907(6)	0.7978(6)	0.007(3)	Uani	d	.	1	.	.
O	O3d-2	0.2397(3)	0.3629(6)	0.7626(6)	0.007(3)	Uani	d	.	1	.	.
O	O3d-3	0.5669(3)	0.3525(6)	0.7704(6)	0.008(3)	Uani	d	.	1	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
Asa-1	0.00297(14)	0.00395(16)	0.00315(15)	0.00153(12)	0.00251(13)	0.00044(12)	As
Asa-2	0.00293(13)	0.00387(15)	0.00303(14)	0.00147(11)	0.00226(13)	0.00009(11)	As
Asa-3	0.00323(13)	0.00435(16)	0.00296(14)	0.00176(11)	0.00250(13)	0.00045(11)	As
Asb-1	0.00265(14)	0.00406(16)	0.00274(15)	0.00134(11)	0.00201(13)	0.00018(11)	As
Asb-2	0.00299(14)	0.00390(16)	0.00298(14)	0.00134(12)	0.00250(13)	0.00019(11)	As
Asb-3	0.00310(13)	0.00359(15)	0.00306(14)	0.00141(11)	0.00241(13)	0.00046(11)	As
Nia-1	0.00500(18)	0.00476(19)	0.00568(18)	0.00156(15)	0.00448(16)	-0.000110(10)	Ni
Nia-2	0.00468(18)	0.0044(2)	0.0051(2)	0.00178(16)	0.00401(17)	0.00045(15)	Ni
Nia-3	0.00443(19)	0.0048(2)	0.0056(2)	0.00128(15)	0.00415(18)	-0.00021(15)	Ni
Nib-1	0.00476(19)	0.0051(2)	0.0048(2)	0.00195(15)	0.00411(18)	0.00034(15)	Ni
Nib-2	0.00464(18)	0.0047(2)	0.00548(19)	0.00216(15)	0.00394(17)	0.00064(15)	Ni
Nib-3	0.00422(18)	0.0049(2)	0.00498(19)	0.00187(15)	0.00366(17)	0.00044(15)	Ni
O1a-1	0.0024(9)	0.0049(11)	0.0026(10)	0.0006(8)	0.0013(9)	-0.0009(8)	O
O1a-2	0.0031(10)	0.0068(11)	0.0033(10)	0.0025(8)	0.0019(9)	0.0001(8)	O
O1a-3	0.0026(10)	0.0059(11)	0.0022(10)	0.0011(8)	0.0008(9)	-0.0009(8)	O
O1b-1	0.0046(10)	0.0071(11)	0.0064(10)	0.0031(8)	0.0039(9)	0.0010(8)	O
O1b-2	0.0033(10)	0.0046(11)	0.0040(10)	0.0023(8)	0.0015(9)	0.0006(8)	O
O1b-3	0.0052(10)	0.0057(11)	0.0033(10)	0.0047(8)	0.0027(9)	0.0022(8)	O
O2-1	0.0173(13)	0.0290(16)	0.0161(13)	0.0102(12)	0.0143(12)	-0.0007(12)	O
O2-2	0.0103(10)	0.0074(11)	0.0087(10)	0.0049(9)	0.0087(9)	0.0025(8)	O
O2-3	0.0191(14)	0.038(2)	0.0153(13)	0.0168(14)	0.0140(12)	0.0025(13)	O
O3a-1	0.0188(13)	0.0098(12)	0.0142(13)	0.0109(10)	0.0129(12)	0.0064(9)	O
O3a-2	0.0110(11)	0.0052(11)	0.0083(11)	0.0053(9)	0.0087(10)	0.0034(8)	O
O3a-3	0.0123(11)	0.0046(11)	0.0100(11)	0.0042(9)	0.0101(10)	0.0031(8)	O
O3b-1	0.0119(11)	0.0058(11)	0.0095(11)	0.0054(9)	0.0100(10)	0.0038(8)	O
O3b-2	0.0125(11)	0.0069(11)	0.0101(11)	0.0079(9)	0.0100(10)	0.0057(9)	O
O3b-3	0.0113(11)	0.0044(11)	0.0104(12)	0.0051(9)	0.0101(11)	0.0050(9)	O
O3c-1	0.0042(10)	0.0090(12)	0.0075(11)	-0.0018(9)	0.0045(10)	-0.0053(9)	O
O3c-2	0.0051(10)	0.0055(11)	0.0080(11)	-0.0014(9)	0.0053(10)	-0.0030(8)	O
O3c-3	0.0054(10)	0.0055(11)	0.0079(11)	-0.0019(9)	0.0049(10)	-0.0040(9)	O
O3d-1	0.0066(10)	0.0057(11)	0.0109(11)	-0.0022(8)	0.0078(10)	-0.0041(8)	O
O3d-2	0.0048(10)	0.0062(11)	0.0076(11)	-0.0014(9)	0.0047(9)	-0.0037(9)	O
O3d-3	0.0062(10)	0.0090(12)	0.0083(11)	0.0007(9)	0.0056(10)	-0.0033(9)	O

alpha-Zn2As2O7

Chemical data

Full Name: Dizinc(II) diarsenate(V) [ Help ]

Structural Formula Sum: As2 O7 Zn2 [ Help ]

Structural Formula: Zn2 As2 O7 [ Help ]

Formula weight: 392.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): I 2/c [ Help ]

Space group name (Hall): -I 2yc [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,y,-z+1/2
3	-x,-y,-z
4	x,-y,z+1/2
5	x+1/2,y+1/2,z+1/2
6	-x+1/2,y+1/2,-z
7	-x+1/2,-y+1/2,-z+1/2
8	x+1/2,-y+1/2,z

a: 20.5802(3) Å [ Help ]

b: 8.43600(10) Å [ Help ]

c: 9.61800(10) Å [ Help ]

α: 90 ° [ Help ]

β: 106.5640(7) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1600.53(3) Å³ [ Help ]

Z: 12 [ Help ]

Cell determination reflection Nb.: 10939 [ Help ]

θ(min) for cell determination: 3.5013 ° [ Help ]

θ(max) for cell determination: 44.911 ° [ Help ]

Cell measurement temperature: 240 K [ Help ]

μ: 21.284 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS (Bruker, 2008) [ Help ]

Minimum transmission factor: 0.3614 [ Help ]

Maximum transmission factor: 0.7489 [ Help ]

Refinement details

Total nb. of reflections: 6626 [ Help ]

Nb. of observed reflections: 4899 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.0391 [ Help ]

R(obs): 0.0234 [ Help ]

wR(obs): 0.0295 [ Help ]

wR(all): 0.0322 [ Help ]

S(all): 1.23 [ Help ]

Nb. of reflections: 6626 [ Help ]

Nb. of parameters: 151 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0023 [ Help ]

Δ/σ(mean): 0.0003 [ Help ]

Δρ(max): 1.01 e_Å^-3 [ Help ]

Δρ(min): -0.90 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 191E1(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom symbol	Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
As	As-1	0.258447(7)	-0.016048(17)	0.297700(15)	0.00454(3)	Uani	d	.	1	.	.
As	As-2	0.596944(7)	-0.000579(18)	0.287254(16)	0.00519(3)	Uani	d	.	1	.	.
As	As-3	0.930450(7)	-0.014497(18)	0.799505(15)	0.00486(4)	Uani	d	.	1	.	.
Zn	Zn-1	0.181506(9)	-0.18777(2)	-0.01985(2)	0.00741(4)	Uani	d	.	1	.	.
Zn	Zn-2	0.486477(9)	-0.18695(2)	0.018840(19)	0.00698(4)	Uani	d	.	1	.	.
Zn	Zn-3	0.835592(8)	-0.18678(2)	0.001230(19)	0.00661(4)	Uani	d	.	1	.	.
O	O1-1	0.20546(6)	-0.00848(13)	0.13002(11)	0.0078(3)	Uani	d	.	1	.	.
O	O1-2	0.53133(6)	0.01142(13)	0.13653(12)	0.0070(2)	Uani	d	.	1	.	.
O	O1-3	0.86895(6)	0.00046(13)	0.14238(12)	0.0074(2)	Uani	d	.	1	.	.
O	O2-1	0.33871(6)	-0.05413(17)	0.28695(15)	0.0154(3)	Uani	d	.	1	.	.
O	O2-2	1	-0.0844(2)	0.75	0.0136(5)	Uani	d	.	1	.	.
O	O3-1	0.24586(6)	-0.17238(13)	0.39308(12)	0.0079(3)	Uani	d	.	1	.	.
O	O3-2	0.59151(6)	-0.15981(13)	0.38681(12)	0.0078(3)	Uani	d	.	1	.	.
O	O3-3	0.94481(6)	-0.15382(14)	0.39066(13)	0.0130(3)	Uani	d	.	1	.	.
O	O3-4	0.26127(6)	-0.15497(13)	0.88728(12)	0.0081(3)	Uani	d	.	1	.	.
O	O3-5	0.61163(6)	-0.16112(14)	0.88652(14)	0.0136(3)	Uani	d	.	1	.	.
O	O3-6	0.91458(6)	-0.16593(13)	0.89733(12)	0.0082(3)	Uani	d	.	1	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
As-1	0.00491(5)	0.00483(6)	0.00373(5)	0.00005(4)	0.00097(4)	0.00006(4)	As
As-2	0.00513(5)	0.00531(5)	0.00443(5)	-0.00086(4)	0.00021(4)	0.00072(4)	As
As-3	0.00452(6)	0.00519(6)	0.00444(6)	-0.00044(4)	0.00059(4)	0.00060(4)	As
Zn-1	0.00796(7)	0.00556(7)	0.00729(7)	0.00006(5)	-0.00011(5)	-0.00006(5)	Zn
Zn-2	0.00738(7)	0.00545(7)	0.00721(7)	-0.00028(5)	0.00064(5)	0.00013(5)	Zn
Zn-3	0.00653(7)	0.00555(7)	0.00732(7)	0.00035(5)	0.00124(5)	-0.00010(5)	Zn
O1-1	0.0111(4)	0.0060(4)	0.0045(4)	0.0009(3)	-0.0008(3)	-0.0003(3)	O
O1-2	0.0070(4)	0.0067(4)	0.0054(4)	-0.0014(3)	-0.0012(3)	0.0001(3)	O
O1-3	0.0076(4)	0.0065(4)	0.0059(4)	0.0001(3)	-0.0018(3)	-0.0005(3)	O
O2-1	0.0077(4)	0.0219(6)	0.0191(6)	0.0025(4)	0.0077(4)	0.0021(5)	O
O2-2	0.0075(6)	0.0144(7)	0.0218(8)	0	0.0089(6)	0	O
O3-1	0.0083(4)	0.0069(4)	0.0091(4)	0.0012(3)	0.0033(3)	0.0039(3)	O
O3-2	0.0080(4)	0.0075(4)	0.0086(4)	0.0017(3)	0.0034(3)	0.0039(3)	O
O3-3	0.0146(5)	0.0089(5)	0.0135(5)	0.0037(4)	0.0004(4)	0.0051(4)	O
O3-4	0.0093(4)	0.0066(4)	0.0089(4)	0.0021(3)	0.0034(3)	0.0036(3)	O
O3-5	0.0161(5)	0.0085(5)	0.0132(5)	0.0034(4)	-0.0007(4)	0.0036(4)	O
O3-6	0.0088(4)	0.0082(4)	0.0088(4)	0.0019(3)	0.0045(3)	0.0035(3)	O

beta-Zn2As2O7-superspace

Chemical data

Full Name: Zinc(II) diarsenate(V) [ Help ]

Structural Formula Sum: As2 O7 Zn2 [ Help ]

Structural Formula: Zn2 As2 O7 [ Help ]

Formula weight: 392.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2/m(α0γ)0s [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,x2,-x3,-x4+1/2
3	-x1,-x2,-x3,-x4
4	x1,-x2,x3,x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,x2+1/2,-x3,-x4+1/2
7	-x1+1/2,-x2+1/2,-x3,-x4
8	x1+1/2,-x2+1/2,x3,x4+1/2

a: 6.72480(10) Å [ Help ]

b: 8.4605(2) Å [ Help ]

c: 4.77910(10) Å [ Help ]

α: 90 ° [ Help ]

β: 105.3190(10) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 262.216(3) Å³ [ Help ]

Z: 2 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.31900(10)	0.00000	0.37170(10)

μ: 21.652 mm^-1 [ Help ]

Absorption correction type: none [ Help ]

Absorption correction remarks: SADABS (Bruker, 2008) [ Help ]

Minimum transmission factor: 0.2120 [ Help ]

Maximum transmission factor: 0.7898 [ Help ]

Refinement details

Total nb. of reflections: 8539 [ Help ]

Nb. of observed reflections: 3694 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.0922 [ Help ]

R(obs): 0.0292 [ Help ]

wR(obs): 0.0381 [ Help ]

wR(all): 0.0462 [ Help ]

S(all): 0.92 [ Help ]

Nb. of reflections: 8539 [ Help ]

Nb. of parameters: 135 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 1 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0004F²) [ Help ]

Δ/σ(max): 0.0307 [ Help ]

Δ/σ(mean): 0.0022 [ Help ]

Δρ(max): 1.22 e_Å^-3 [ Help ]

Δρ(min): -1.28 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 88E1(4) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom symbol	Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
As	As	0.778336(16)	0	0.59371(2)	0.00733(2)	Uani	d	.	1	.	.
Zn	Zn	0.5	0.189961(17)	0	0.01183(3)	Uani	d	.	1	.	.
O	O1	0.60159(13)	0	0.27379(17)	0.00955(15)	Uani	d	.	1	.	.
O	O2	1	-0.0555(3)	0.5	0.0320(6)	Uani	d	.	0.5	.	.
O	O3	0.77638(11)	-0.16236(8)	0.78521(14)	0.01460(16)	Uani	d	.	1	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
As	0.00722(4)	0.00790(4)	0.00575(4)	0	-0.00025(2)	0	As
Zn	0.01428(6)	0.00676(5)	0.01090(5)	0	-0.00292(4)	0	Zn
O1	0.0107(2)	0.0090(2)	0.0068(2)	0	-0.00145(19)	0	O
O2	0.0133(6)	0.0439(12)	0.0440(11)	0	0.0168(7)	0	O
O3	0.0189(3)	0.0106(2)	0.0128(2)	0.0046(2)	0.0016(2)	0.00398(17)	O

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_x	q_z
1	0.31904	0.37169
2	0.63808	0.74338
3	0.95712	1.11507

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Asx1	As	x	1
Asy1	As	y	1
Asz1	As	z	1
Asx2	As	x	2
Asy2	As	y	2
Asz2	As	z	2
Znx1	Zn	x	1
Zny1	Zn	y	1
Znz1	Zn	z	1
Znx2	Zn	x	2
Zny2	Zn	y	2
Znz2	Zn	z	2
Znx3	Zn	x	3
Zny3	Zn	y	3
Znz3	Zn	z	3
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O3x2	O3	x	2
O3y2	O3	y	2
O3z2	O3	z	2

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Asx1	0	0
Asy1	0.007880(18)	0.009791(18)
Asz1	0	0
Asx2	-0.00183(3)	-0.00012(3)
Asy2	0	0
Asz2	0.00175(4)	0.00301(4)
Znx1	0	0.03255(5)
Zny1	0.00456(5)	0
Znz1	0	-0.02492(6)
Znx2	0	-0.00876(10)
Zny2	0.00097(18)	0
Znz2	0	-0.00123(13)
Znx3	0	0.00325(15)
Zny3	0.0029(3)	0
Znz3	0	-0.0049(2)
O1x1	0	0
O1y1	0.00254(12)	-0.01011(12)
O1z1	0	0
O1x2	0.0033(2)	-0.0052(2)
O1y2	0	0
O1z2	-0.0006(3)	0.0023(3)
O2x1	0	-0.0148(4)
O2y1	0.0194(7)	0
O2z1	0	-0.0576(8)
O3x1	0.0108(3)	0.0393(2)
O3y1	-0.00301(17)	0.00701(19)
O3z1	0.0142(3)	-0.0057(3)
O3x2	-0.0020(4)	-0.0193(4)
O3y2	-0.0006(3)	-0.0073(3)
O3z2	-0.0028(6)	0.0027(6)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
AsU111	As	U11	1
AsU221	As	U22	1
AsU331	As	U33	1
AsU121	As	U12	1
AsU131	As	U13	1
AsU231	As	U23	1
AsU112	As	U11	2
AsU222	As	U22	2
AsU332	As	U33	2
AsU122	As	U12	2
AsU132	As	U13	2
AsU232	As	U23	2
ZnU111	Zn	U11	1
ZnU221	Zn	U22	1
ZnU331	Zn	U33	1
ZnU121	Zn	U12	1
ZnU131	Zn	U13	1
ZnU231	Zn	U23	1
ZnU112	Zn	U11	2
ZnU222	Zn	U22	2
ZnU332	Zn	U33	2
ZnU122	Zn	U12	2
ZnU132	Zn	U13	2
ZnU232	Zn	U23	2
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O1U112	O1	U11	2
O1U222	O1	U22	2
O1U332	O1	U33	2
O1U122	O1	U12	2
O1U132	O1	U13	2
O1U232	O1	U23	2
O2U111	O2	U11	1
O2U221	O2	U22	1
O2U331	O2	U33	1
O2U121	O2	U12	1
O2U131	O2	U13	1
O2U231	O2	U23	1
O3U111	O3	U11	1
O3U221	O3	U22	1
O3U331	O3	U33	1
O3U121	O3	U12	1
O3U131	O3	U13	1
O3U231	O3	U23	1
O3U112	O3	U11	2
O3U222	O3	U22	2
O3U332	O3	U33	2
O3U122	O3	U12	2
O3U132	O3	U13	2
O3U232	O3	U23	2

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
AsU111	0	0
AsU221	0	0
AsU331	0	0
AsU121	-0.00181(4)	0.00137(4)
AsU131	0	0
AsU231	0.00140(4)	-0.00088(4)
AsU112	0.00059(8)	-0.00093(7)
AsU222	0.00103(8)	-0.00098(7)
AsU332	0.00032(7)	-0.00042(7)
AsU122	0	0
AsU132	-0.00097(6)	0.00109(6)
AsU232	0	0
ZnU111	0.00503(17)	0
ZnU221	-0.00038(12)	0
ZnU331	0.00030(15)	0
ZnU121	0	-0.00122(7)
ZnU131	-0.00273(10)	0
ZnU231	0	0.00057(7)
ZnU112	-0.0129(3)	0
ZnU222	-0.0004(2)	0
ZnU332	-0.0068(3)	0
ZnU122	0	-0.00104(14)
ZnU132	0.0102(2)	0
ZnU232	0	-0.00096(13)
O1U111	0	0
O1U221	0	0
O1U331	0	0
O1U121	0.0004(3)	0.0013(3)
O1U131	0	0
O1U231	-0.0008(3)	-0.0006(3)
O1U112	0.0003(6)	0.0003(5)
O1U222	-0.0001(6)	0.0000(6)
O1U332	-0.0003(5)	0.0002(5)
O1U122	0	0
O1U132	-0.0003(4)	0.0003(5)
O1U232	0	0
O2U111	-0.0098(17)	0
O2U221	0.003(4)	0
O2U331	-0.026(3)	0
O2U121	0	-0.0070(12)
O2U131	-0.0145(19)	0
O2U231	0	-0.0015(16)
O3U111	0.0128(10)	0.0077(6)
O3U221	0.0019(5)	0.0027(5)
O3U331	0.0016(6)	0.0016(5)
O3U121	0.0040(7)	0.0030(4)
O3U131	-0.0064(6)	-0.0046(4)
O3U231	-0.0018(4)	-0.0002(4)
O3U112	-0.0048(14)	-0.0023(9)
O3U222	-0.0030(11)	0.0022(10)
O3U332	-0.0022(11)	-0.0004(10)
O3U122	0.0012(10)	0.0012(7)
O3U132	-0.0051(10)	-0.0013(8)
O3U232	-0.0018(9)	0.0009(8)

Occupation crenel coefficients: (Show/hide table) [ Help ]

Atom site label	Center (x0)	Width
Zn	0.25	1
O2	0.75	0.5
O3	0.03466(6)	1

alpha-Co2As2O7-superspace

Chemical data

Full Name: Dicobalt(II) diarsenate(V) [ Help ]

Structural Formula Sum: As2 Co2 O7 [ Help ]

Structural Formula: Co2 As2 O7 [ Help ]

Formula weight: 379.7 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: C-1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,-x3,-x4
3	x1+1/2,x2+1/2,x3,x4
4	-x1+1/2,-x2+1/2,-x3,-x4

a: 6.5980(10) Å [ Help ]

b: 8.5230(10) Å [ Help ]

c: 4.7510(10) Å [ Help ]

α: 89.300(10) ° [ Help ]

β: 103.359(5) ° [ Help ]

γ: 88.771(3) ° [ Help ]

Volume: 259.85(7) Å³ [ Help ]

Z: 2 [ Help ]

Cell determination reflection Nb.: 4217 [ Help ]

θ(min) for cell determination: 2.682 ° [ Help ]

θ(max) for cell determination: 30.484 ° [ Help ]

Cell measurement temperature: 295 K [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.20000	0.20000	0.20000

μ: 19.001 mm^-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: Habitus (Herrendorf, 1997) [ Help ]

Minimum transmission factor: 0.1088 [ Help ]

Maximum transmission factor: 0.5898 [ Help ]

Refinement details

Refinement remarks: The modulation wave vectors have been corrected as they lack the y-components [ Help ]

Total nb. of reflections: 3866 [ Help ]

Nb. of observed reflections: 3229 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.0334 [ Help ]

R(obs): 0.0289 [ Help ]

wR(obs): 0.0338 [ Help ]

wR(all): 0.0342 [ Help ]

S(all): 1.63 [ Help ]

Nb. of reflections: 3866 [ Help ]

Nb. of parameters: 251 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0186 [ Help ]

Δ/σ(mean): 0.0017 [ Help ]

Δρ(max): -1.50 e_Å^-3 [ Help ]

Δρ(min): 1.61 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 744E1(10) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom symbol	Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
As	As	0.77406(3)	-0.00001(2)	0.59301(4)	0.00739(6)	Uani	d	.	1	.	.
Co	Co	0.49045(4)	-0.18987(3)	0.01305(6)	0.00934(8)	Uani	d	.	1	.	.
O	O1	0.6050(2)	0.00294(16)	0.2739(3)	0.0105(4)	Uani	d	.	1	.	.
O	O2	1	0	0.5	0.0244(7)	Uani	d	.	1	.	.
O	O3	0.7818(2)	-0.16407(15)	-0.2212(3)	0.0136(4)	Uani	d	.	1	.	.
O	O3b	-0.7667(2)	-0.16032(17)	0.2144(3)	0.0114(4)	Uani	d	.	1	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
As	0.00785(10)	0.00669(10)	0.00696(10)	0.00061(6)	0.00037(7)	-0.00052(7)	As
Co	0.00960(13)	0.00740(13)	0.00999(13)	0.00064(9)	0.00020(10)	-0.00049(9)	Co
O1	0.0131(6)	0.0084(6)	0.0076(6)	-0.0005(5)	-0.0028(5)	-0.0011(5)	O
O2	0.0121(10)	0.0342(13)	0.0300(11)	0.0014(8)	0.0116(9)	0.0021(10)	O
O3	0.0160(7)	0.0088(6)	0.0147(6)	0.0034(5)	0.0013(5)	0.0047(5)	O
O3b	0.0121(6)	0.0096(6)	0.0129(6)	-0.0014(5)	0.0029(5)	-0.0053(5)	O

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_x	q_y	q_z
1	0.20000	0.20000	0.20000
2	0.40000	0.40000	0.40000

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Asx1	As	x	1
Asy1	As	y	1
Asz1	As	z	1
Asx2	As	x	2
Asy2	As	y	2
Asz2	As	z	2
Cox1	Co	x	1
Coy1	Co	y	1
Coz1	Co	z	1
Cox2	Co	x	2
Coy2	Co	y	2
Coz2	Co	z	2
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O2x2	O2	x	2
O2y2	O2	y	2
O2z2	O2	z	2
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O3x2	O3	x	2
O3y2	O3	y	2
O3z2	O3	z	2
O3bx1	O3b	x	1
O3by1	O3b	y	1
O3bz1	O3b	z	1
O3bx2	O3b	x	2
O3by2	O3b	y	2
O3bz2	O3b	z	2

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Asx1	-0.00105(3)	0.01609(4)
Asy1	0.00577(3)	0.01377(3)
Asz1	-0.00576(5)	-0.01465(5)
Asx2	-0.00892(4)	-0.00126(4)
Asy2	0.00123(3)	-0.01576(3)
Asz2	0.00966(5)	0.02475(5)
Cox1	0.00676(5)	-0.00866(5)
Coy1	-0.00192(3)	-0.00575(4)
Coz1	0.00231(6)	0.00944(7)
Cox2	0.01495(5)	-0.01469(5)
Coy2	0.00467(4)	0.00243(4)
Coz2	-0.01944(7)	0.00555(6)
O1x1	0.0009(2)	0.0029(2)
O1y1	0.00728(18)	-0.00370(17)
O1z1	-0.0061(3)	0.0009(3)
O1x2	0.0264(3)	0.0119(3)
O1y2	-0.01120(18)	-0.00234(18)
O1z2	0.0033(3)	-0.0013(3)
O2x1	0	0.0032(4)
O2y1	0	0.0667(3)
O2z1	0	-0.0378(5)
O2x2	0	0.0289(4)
O2y2	0	-0.0493(3)
O2z2	0	0.1181(6)
O3x1	-0.0019(2)	0.0448(3)
O3y1	0.00499(18)	0.00860(19)
O3z1	-0.0025(3)	-0.0444(3)
O3x2	-0.0365(3)	-0.0367(3)
O3y2	0.00349(19)	-0.01400(19)
O3z2	0.0227(4)	0.0291(3)
O3bx1	0.0027(2)	-0.0079(2)
O3by1	-0.00253(18)	0.00523(18)
O3bz1	0.0023(3)	0.0031(3)
O3bx2	0.0160(3)	-0.0146(2)
O3by2	-0.01216(18)	-0.00143(19)
O3bz2	0.0120(3)	0.0021(3)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
AsU111	As	U11	1
AsU221	As	U22	1
AsU331	As	U33	1
AsU121	As	U12	1
AsU131	As	U13	1
AsU231	As	U23	1
AsU112	As	U11	2
AsU222	As	U22	2
AsU332	As	U33	2
AsU122	As	U12	2
AsU132	As	U13	2
AsU232	As	U23	2
CoU111	Co	U11	1
CoU221	Co	U22	1
CoU331	Co	U33	1
CoU121	Co	U12	1
CoU131	Co	U13	1
CoU231	Co	U23	1
CoU112	Co	U11	2
CoU222	Co	U22	2
CoU332	Co	U33	2
CoU122	Co	U12	2
CoU132	Co	U13	2
CoU232	Co	U23	2
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O1U112	O1	U11	2
O1U222	O1	U22	2
O1U332	O1	U33	2
O1U122	O1	U12	2
O1U132	O1	U13	2
O1U232	O1	U23	2
O2U111	O2	U11	1
O2U221	O2	U22	1
O2U331	O2	U33	1
O2U121	O2	U12	1
O2U131	O2	U13	1
O2U231	O2	U23	1
O2U112	O2	U11	2
O2U222	O2	U22	2
O2U332	O2	U33	2
O2U122	O2	U12	2
O2U132	O2	U13	2
O2U232	O2	U23	2
O3U111	O3	U11	1
O3U221	O3	U22	1
O3U331	O3	U33	1
O3U121	O3	U12	1
O3U131	O3	U13	1
O3U231	O3	U23	1
O3U112	O3	U11	2
O3U222	O3	U22	2
O3U332	O3	U33	2
O3U122	O3	U12	2
O3U132	O3	U13	2
O3U232	O3	U23	2
O3bU111	O3b	U11	1
O3bU221	O3b	U22	1
O3bU331	O3b	U33	1
O3bU121	O3b	U12	1
O3bU131	O3b	U13	1
O3bU231	O3b	U23	1
O3bU112	O3b	U11	2
O3bU222	O3b	U22	2
O3bU332	O3b	U33	2
O3bU122	O3b	U12	2
O3bU132	O3b	U13	2
O3bU232	O3b	U23	2

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
AsU111	0.00003(10)	-0.00019(10)
AsU221	0.00038(10)	0.00008(10)
AsU331	-0.00015(10)	0.00003(10)
AsU121	-0.00001(8)	0.00007(8)
AsU131	-0.00006(8)	-0.00027(9)
AsU231	0.00003(8)	0.00002(8)
AsU112	-0.00084(10)	0.00018(10)
AsU222	0.00000(10)	-0.00016(10)
AsU332	-0.00051(9)	0.00003(10)
AsU122	-0.00024(8)	0.00013(8)
AsU132	0.00033(8)	0.00016(8)
AsU232	0.00026(8)	0.00003(8)
CoU111	0.00071(14)	-0.00045(14)
CoU221	-0.00006(13)	0.00008(13)
CoU331	0.00046(14)	0.00029(14)
CoU121	0.00042(11)	-0.00007(11)
CoU131	-0.00067(12)	0.00020(12)
CoU231	0.00026(11)	-0.00083(11)
CoU112	-0.00001(14)	-0.00073(14)
CoU222	-0.00011(14)	-0.00013(14)
CoU332	-0.00003(14)	-0.00118(14)
CoU122	-0.00043(11)	-0.00061(11)
CoU132	-0.00001(11)	0.00086(11)
CoU232	0.00023(12)	0.00035(11)
O1U111	-0.0011(8)	0.0012(8)
O1U221	-0.0010(7)	0.0000(7)
O1U331	-0.0001(7)	0.0010(7)
O1U121	-0.0008(6)	-0.0009(6)
O1U131	0.0001(6)	-0.0008(6)
O1U231	-0.0001(6)	-0.0011(6)
O1U112	0.0018(8)	-0.0037(8)
O1U222	0.0002(8)	0.0007(8)
O1U332	-0.0001(7)	-0.0001(7)
O1U122	0.0012(6)	0.0001(6)
O1U132	-0.0007(6)	0.0007(6)
O1U232	-0.0003(6)	0.0008(6)
O2U111	-0.0061(14)	0
O2U221	0.0132(18)	0
O2U331	-0.0194(19)	0
O2U121	0.0016(12)	0
O2U131	-0.0117(14)	0
O2U231	0.0022(15)	0
O2U112	0.0057(14)	0
O2U222	0.0207(17)	0
O2U332	0.0252(19)	0
O2U122	-0.0022(12)	0
O2U132	0.0124(14)	0
O2U232	-0.0015(14)	0
O3U111	0.0001(8)	0.0048(9)
O3U221	-0.0002(7)	0.0013(8)
O3U331	0.0001(8)	0.0029(8)
O3U121	0.0002(6)	0.0007(7)
O3U131	-0.0004(7)	-0.0018(7)
O3U231	-0.0002(6)	0.0007(7)
O3U112	-0.0035(9)	-0.0028(8)
O3U222	-0.0011(8)	-0.0012(8)
O3U332	-0.0032(8)	-0.0026(8)
O3U122	-0.0001(7)	-0.0012(6)
O3U132	0.0017(7)	0.0023(6)
O3U232	-0.0002(7)	-0.0010(6)
O3bU111	0.0007(8)	0.0003(8)
O3bU221	-0.0007(7)	-0.0017(7)
O3bU331	-0.0001(8)	0.0006(8)
O3bU121	-0.0001(6)	0.0000(6)
O3bU131	-0.0001(6)	-0.0002(6)
O3bU231	0.0008(6)	0.0006(6)
O3bU112	0.0009(8)	-0.0006(8)
O3bU222	0.0003(8)	0.0024(8)
O3bU332	0.0007(8)	0.0013(8)
O3bU122	0.0002(6)	-0.0008(6)
O3bU132	0.0000(6)	0.0014(6)
O3bU232	0.0008(6)	-0.0021(6)

alpha-Ni2As2O7-superspace

Chemical data

Full Name: Dinickel(II) diarsenate(V) [ Help ]

Structural Formula Sum: As2 Ni2 O7 [ Help ]

Structural Formula: Ni2 As2 O7 [ Help ]

Formula weight: 379.2 Da [ Help ]

Crystallographic data and experimental details

Crystal system: triclinic [ Help ]

Superspace group name: C1(αβγ)0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	x1+1/2,x2+1/2,x3,x4

a: 6.499 Å [ Help ]

b: 8.4276 Å [ Help ]

c: 4.7223 Å [ Help ]

α: 89.19(7) ° [ Help ]

β: 103.28(5) ° [ Help ]

γ: 89.46(3) ° [ Help ]

Volume: 251.7(3) Å³ [ Help ]

Z: 2 [ Help ]

Cell determination reflection Nb.: 2877 [ Help ]

θ(min) for cell determination: 2.820 ° [ Help ]

θ(max) for cell determination: 30.5024 ° [ Help ]

Cell measurement temperature: 295 K [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.33333	0.33333	0.33333

μ: 20.508 mm^-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: HABITUS (Herrendorf, 1997) [ Help ]

Minimum transmission factor: 0.1087 [ Help ]

Maximum transmission factor: 0.5542 [ Help ]

Refinement details

Refinement remarks: The modulation wave vectors have been corrected as they lack the y-components [ Help ]

Total nb. of reflections: 5394 [ Help ]

Nb. of observed reflections: 5331 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.0271 [ Help ]

R(obs): 0.0269 [ Help ]

wR(obs): 0.0316 [ Help ]

wR(all): 0.0317 [ Help ]

S(all): 1.76 [ Help ]

Nb. of reflections: 5394 [ Help ]

Nb. of parameters: 296 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 3 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0119 [ Help ]

Δ/σ(mean): 0.0015 [ Help ]

Δρ(max): 1.40 e_Å^-3 [ Help ]

Δρ(min): -0.71 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 970E1(11) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom symbol	Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
As	Asa	0.226744	1.000183	0.405842	0.00335(6)	Uani	d	.	1	.	.
As	Asb	0.77326(5)	-1.00018(4)	0.59416(6)	0.00337(6)	Uani	d	.	1	.	.
Ni	Nia	0.52533(5)	1.19773(4)	0.97000(7)	0.00477(8)	Uani	d	.	1	.	.
Ni	Nib	0.50925(5)	0.82174(4)	0.99693(7)	0.00477(8)	Uani	d	.	1	.	.
O	O1a	0.4114(3)	1.0057(2)	0.7167(4)	0.0053(4)	Uani	d	.	1	.	.
O	O1b	0.6218(3)	1.0098(2)	1.2580(4)	0.0063(4)	Uani	d	.	1	.	.
O	O2	0.0157(3)	0.9713(2)	0.5299(4)	0.0138(4)	Uani	d	.	1	.	.
O	O3a	0.2033(3)	1.16825(19)	1.2381(4)	0.0094(4)	Uani	d	.	1	.	.
O	O3b	0.7666(3)	0.8357(2)	0.7970(4)	0.0072(4)	Uani	d	.	1	.	.
O	O3c	0.2445(3)	0.8443(2)	1.2013(4)	0.0073(4)	Uani	d	.	1	.	.
O	O3d	0.7825(3)	1.1677(2)	0.7769(4)	0.0073(4)	Uani	d	.	1	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
Asa	0.00282(9)	0.00406(10)	0.00305(10)	-0.00031(7)	0.00043(7)	0.00033(7)	As
Asb	0.00319(9)	0.00385(9)	0.00293(9)	-0.00053(6)	0.00040(7)	0.00028(7)	As
Nia	0.00410(13)	0.00468(13)	0.00546(13)	-0.00047(10)	0.00092(11)	0.00005(10)	Ni
Nib	0.00407(12)	0.00488(13)	0.00508(13)	-0.00031(9)	0.00050(10)	0.00047(10)	Ni
O1a	0.0066(7)	0.0059(7)	0.0027(7)	-0.0008(5)	-0.0007(6)	-0.0005(5)	O
O1b	0.0069(6)	0.0058(7)	0.0046(7)	0.0007(5)	-0.0018(5)	0.0012(5)	O
O2	0.0046(6)	0.0249(9)	0.0134(7)	0.0008(5)	0.0054(5)	0.0014(6)	O
O3a	0.0108(7)	0.0065(7)	0.0109(7)	0.0028(5)	0.0031(6)	0.0043(5)	O
O3b	0.0061(7)	0.0057(7)	0.0100(7)	0.0014(6)	0.0027(6)	0.0048(6)	O
O3c	0.0078(7)	0.0067(7)	0.0079(7)	-0.0029(6)	0.0023(6)	-0.0041(6)	O
O3d	0.0065(7)	0.0070(7)	0.0089(7)	-0.0021(5)	0.0026(5)	-0.0037(6)	O

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_x	q_y	q_z
1	0.33333	0.33333	0.33333

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Asax1	Asa	x	1
Asay1	Asa	y	1
Asaz1	Asa	z	1
Asbx1	Asb	x	1
Asby1	Asb	y	1
Asbz1	Asb	z	1
Niax1	Nia	x	1
Niay1	Nia	y	1
Niaz1	Nia	z	1
Nibx1	Nib	x	1
Niby1	Nib	y	1
Nibz1	Nib	z	1
O1ax1	O1a	x	1
O1ay1	O1a	y	1
O1az1	O1a	z	1
O1bx1	O1b	x	1
O1by1	O1b	y	1
O1bz1	O1b	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3ax1	O3a	x	1
O3ay1	O3a	y	1
O3az1	O3a	z	1
O3bx1	O3b	x	1
O3by1	O3b	y	1
O3bz1	O3b	z	1
O3cx1	O3c	x	1
O3cy1	O3c	y	1
O3cz1	O3c	z	1
O3dx1	O3d	x	1
O3dy1	O3d	y	1
O3dz1	O3d	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Asax1	-0.02074(4)	0.02011(4)
Asay1	-0.00616(3)	0.00943(3)
Asaz1	0.01373(6)	-0.02512(6)
Asbx1	-0.00961(4)	0.00597(4)
Asby1	-0.00154(3)	0.02799(4)
Asbz1	-0.01136(6)	-0.03540(6)
Niax1	0.02647(6)	-0.01176(6)
Niay1	0.01134(4)	-0.00626(4)
Niaz1	-0.03111(8)	0.01370(7)
Nibx1	0.01020(6)	0.03063(6)
Niby1	0.00020(4)	-0.00274(4)
Nibz1	0.00328(8)	-0.01892(7)
O1ax1	0.0026(3)	-0.0318(3)
O1ay1	-0.0040(2)	-0.0031(2)
O1az1	0.0019(4)	0.0160(4)
O1bx1	-0.0404(3)	0.0116(3)
O1by1	0.0196(2)	0.0035(2)
O1bz1	-0.0076(4)	-0.0099(4)
O2x1	-0.0289(3)	-0.0199(3)
O2y1	-0.0370(3)	0.0657(3)
O2z1	-0.0481(5)	-0.1185(5)
O3ax1	-0.0559(3)	0.0868(3)
O3ay1	-0.0015(2)	0.0085(2)
O3az1	0.0502(4)	-0.0516(4)
O3bx1	0.0086(3)	0.0268(3)
O3by1	0.0013(2)	0.0244(2)
O3bz1	0.0137(4)	-0.0455(4)
O3cx1	0.0132(3)	0.0271(3)
O3cy1	0.0029(2)	-0.0066(2)
O3cz1	-0.0042(4)	0.0117(4)
O3dx1	0.0368(3)	-0.0091(3)
O3dy1	-0.0172(2)	0.0146(2)
O3dz1	0.0151(4)	-0.0151(4)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
AsaU111	Asa	U11	1
AsaU221	Asa	U22	1
AsaU331	Asa	U33	1
AsaU121	Asa	U12	1
AsaU131	Asa	U13	1
AsaU231	Asa	U23	1
AsbU111	Asb	U11	1
AsbU221	Asb	U22	1
AsbU331	Asb	U33	1
AsbU121	Asb	U12	1
AsbU131	Asb	U13	1
AsbU231	Asb	U23	1
NiaU111	Nia	U11	1
NiaU221	Nia	U22	1
NiaU331	Nia	U33	1
NiaU121	Nia	U12	1
NiaU131	Nia	U13	1
NiaU231	Nia	U23	1
NibU111	Nib	U11	1
NibU221	Nib	U22	1
NibU331	Nib	U33	1
NibU121	Nib	U12	1
NibU131	Nib	U13	1
NibU231	Nib	U23	1
O1aU111	O1a	U11	1
O1aU221	O1a	U22	1
O1aU331	O1a	U33	1
O1aU121	O1a	U12	1
O1aU131	O1a	U13	1
O1aU231	O1a	U23	1
O1bU111	O1b	U11	1
O1bU221	O1b	U22	1
O1bU331	O1b	U33	1
O1bU121	O1b	U12	1
O1bU131	O1b	U13	1
O1bU231	O1b	U23	1
O2U111	O2	U11	1
O2U221	O2	U22	1
O2U331	O2	U33	1
O2U121	O2	U12	1
O2U131	O2	U13	1
O2U231	O2	U23	1
O3aU111	O3a	U11	1
O3aU221	O3a	U22	1
O3aU331	O3a	U33	1
O3aU121	O3a	U12	1
O3aU131	O3a	U13	1
O3aU231	O3a	U23	1
O3bU111	O3b	U11	1
O3bU221	O3b	U22	1
O3bU331	O3b	U33	1
O3bU121	O3b	U12	1
O3bU131	O3b	U13	1
O3bU231	O3b	U23	1
O3cU111	O3c	U11	1
O3cU221	O3c	U22	1
O3cU331	O3c	U33	1
O3cU121	O3c	U12	1
O3cU131	O3c	U13	1
O3cU231	O3c	U23	1
O3dU111	O3d	U11	1
O3dU221	O3d	U22	1
O3dU331	O3d	U33	1
O3dU121	O3d	U12	1
O3dU131	O3d	U13	1
O3dU231	O3d	U23	1

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
AsaU111	0.00024(12)	-0.00001(12)
AsaU221	0.00003(11)	0.00029(12)
AsaU331	-0.00009(10)	-0.00007(12)
AsaU121	0.00022(9)	-0.00009(9)
AsaU131	0.00000(9)	0.00018(9)
AsaU231	-0.00017(8)	0.00017(9)
AsbU111	0.00064(12)	-0.00041(11)
AsbU221	0.00003(12)	0.00027(13)
AsbU331	-0.00010(10)	-0.00016(12)
AsbU121	-0.00005(9)	-0.00004(10)
AsbU131	-0.00039(9)	0.00002(9)
AsbU231	0.00003(8)	-0.00018(9)
NiaU111	0.00000(16)	0.00035(15)
NiaU221	-0.00008(15)	-0.00025(14)
NiaU331	0.00000(15)	-0.00035(13)
NiaU121	0.00029(12)	0.00009(11)
NiaU131	0.00025(12)	-0.00027(11)
NiaU231	0.00010(12)	0.00040(10)
NibU111	0.00016(14)	0.00091(17)
NibU221	-0.00009(15)	-0.00020(15)
NibU331	0.00024(14)	0.00033(15)
NibU121	0.00026(11)	0.00007(13)
NibU131	-0.00001(12)	-0.00094(12)
NibU231	0.00009(11)	0.00015(12)
O1aU111	-0.0021(8)	0.0006(9)
O1aU221	0.0007(8)	0.0008(8)
O1aU331	0.0006(7)	0.0000(8)
O1aU121	0.0005(6)	0.0002(7)
O1aU131	0.0000(6)	-0.0004(7)
O1aU231	0.0006(6)	0.0002(6)
O1bU111	-0.0006(9)	0.0023(8)
O1bU221	0.0012(10)	-0.0009(8)
O1bU331	0.0019(8)	0.0000(7)
O1bU121	-0.0014(7)	-0.0008(6)
O1bU131	-0.0002(7)	-0.0012(6)
O1bU231	-0.0005(7)	-0.0008(6)
O2U111	-0.0006(10)	0.0002(9)
O2U221	-0.0046(14)	0.0178(13)
O2U331	-0.0029(11)	0.0037(10)
O2U121	0.0009(9)	0.0004(8)
O2U131	-0.0017(8)	0.0008(8)
O2U231	0.0021(10)	0.0000(9)
O3aU111	0.0033(9)	-0.0059(9)
O3aU221	0.0025(9)	-0.0021(9)
O3aU331	0.0016(9)	-0.0031(9)
O3aU121	0.0025(7)	-0.0016(7)
O3aU131	-0.0014(7)	0.0008(7)
O3aU231	0.0016(7)	-0.0014(7)
O3bU111	-0.0008(8)	0.0006(8)
O3bU221	0.0014(8)	0.0003(9)
O3bU331	-0.0003(8)	0.0004(9)
O3bU121	0.0016(6)	0.0007(7)
O3bU131	0.0003(6)	-0.0015(7)
O3bU231	0.0001(6)	0.0011(7)
O3cU111	-0.0015(9)	0.0017(9)
O3cU221	0.0002(8)	-0.0023(9)
O3cU331	0.0000(8)	0.0003(8)
O3cU121	-0.0003(6)	0.0003(7)
O3cU131	0.0000(7)	-0.0005(7)
O3cU231	0.0005(6)	0.0012(7)
O3dU111	0.0000(9)	0.0016(8)
O3dU221	-0.0020(9)	-0.0006(9)
O3dU331	0.0014(8)	-0.0014(8)
O3dU121	-0.0013(7)	-0.0003(6)
O3dU131	0.0008(7)	-0.0009(7)
O3dU231	-0.0005(7)	0.0000(6)

alpha-Zn2As2O7-superspace

Chemical data

Full Name: Zinc(II) diarsenate(V) [ Help ]

Structural Formula Sum: As2 O7 Zn2 [ Help ]

Structural Formula: Zn2 As2 O7 [ Help ]

Formula weight: 392.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2/m(α0γ)0s [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,x2,-x3,-x4+1/2
3	-x1,-x2,-x3,-x4
4	x1,-x2,x3,x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,x2+1/2,-x3,-x4+1/2
7	-x1+1/2,-x2+1/2,-x3,-x4
8	x1+1/2,-x2+1/2,x3,x4+1/2

a: 6.86010(10) Å [ Help ]

b: 8.43660(10) Å [ Help ]

c: 4.80900(10) Å [ Help ]

α: 90 ° [ Help ]

β: 106.5640(7) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 266.756(5) Å³ [ Help ]

Z: 2 [ Help ]

Cell determination reflection Nb.: 10939 [ Help ]

θ(min) for cell determination: 3.5013 ° [ Help ]

θ(max) for cell determination: 44.911 ° [ Help ]

Cell measurement temperature: 240 K [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	-0.33333	0.00000	0.50000

μ: 21.284 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: SADABS (Bruker, 2008) [ Help ]

Minimum transmission factor: 0.3614 [ Help ]

Maximum transmission factor: 0.7489 [ Help ]

Refinement details

Total nb. of reflections: 6626 [ Help ]

Nb. of observed reflections: 4899 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(all): 0.0391 [ Help ]

R(obs): 0.0234 [ Help ]

wR(obs): 0.0296 [ Help ]

wR(all): 0.0323 [ Help ]

S(all): 1.24 [ Help ]

Nb. of reflections: 6626 [ Help ]

Nb. of parameters: 149 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0001F²) [ Help ]

Δ/σ(max): 0.0331 [ Help ]

Δ/σ(mean): 0.0038 [ Help ]

Δρ(max): 1.04 e_Å^-3 [ Help ]

Δρ(min): -0.94 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 192E1(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ Help ]

Atom symbol	Atom site label	x	y	z	Uiso/equiv	ADP type	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Occupancy	Disordered cluster	Disordered group
Zn	Zn	0.5	0.187161(13)	0	0.00700(3)	Uani	d	.	1	.	.
As	As	0.785841(14)	0	0.58964(2)	0.00487(2)	Uani	d	.	1	.	.
O	O1	0.60574(12)	0	0.27260(16)	0.00742(16)	Uani	d	.	1	.	.
O	O2	1	0	0.5	0.0148(3)	Uani	d	.	1	.	.
O	O3	0.78483(9)	-0.16134(7)	0.78056(12)	0.00979(12)	Uani	d	.	1	.	.

ADP components: (Show/hide table) [ Help ]

Atom site label	U11	U22	U33	U12	U13	U23	Atom site symbol
Zn	0.00729(5)	0.00552(4)	0.00727(5)	0	0.00060(3)	0	Zn
As	0.00486(4)	0.00511(4)	0.00420(4)	0	0.00059(3)	0	As
O1	0.0086(3)	0.0064(2)	0.0052(2)	0	-0.0013(2)	0	O
O2	0.0077(4)	0.0195(5)	0.0199(5)	0	0.0081(3)	0	O
O3	0.0109(2)	0.00777(18)	0.0103(2)	0.00233(14)	0.00237(16)	0.00395(15)	O

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]

Wave vector code	q_x	q_z
1	-0.33333	0.50000
2	-0.66667	1.00000
3	-1.00000	1.50000

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
Znx1	Zn	x	1
Zny1	Zn	y	1
Znz1	Zn	z	1
Znx2	Zn	x	2
Zny2	Zn	y	2
Znz2	Zn	z	2
Znx3	Zn	x	3
Zny3	Zn	y	3
Znz3	Zn	z	3
Asx1	As	x	1
Asy1	As	y	1
Asz1	As	z	1
Asx2	As	x	2
Asy2	As	y	2
Asz2	As	z	2
Asx3	As	x	3
Asy3	As	y	3
Asz3	As	z	3
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O1x2	O1	x	2
O1y2	O1	y	2
O1z2	O1	z	2
O1x3	O1	x	3
O1y3	O1	y	3
O1z3	O1	z	3
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O2x2	O2	x	2
O2y2	O2	y	2
O2z2	O2	z	2
O2x3	O2	x	3
O2y3	O2	y	3
O2z3	O2	z	3
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O3x2	O3	x	2
O3y2	O3	y	2
O3z2	O3	z	2
O3x3	O3	x	3
O3y3	O3	y	3
O3z3	O3	z	3

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
Znx1	-0.04414(2)	0
Zny1	0	0.000589(18)
Znz1	0.03754(3)	0
Znx2	0	-0.02180(2)
Zny2	-0.000205(18)	0
Znz2	0	0.02433(3)
Znx3	0.003549(14)	0
Zny3	0	2E1(2)
Znz3	0	0
Asx1	0	0
Asy1	-0.016797(15)	0.005377(14)
Asz1	0	0
Asx2	-0.009495(17)	-0.004491(16)
Asy2	0	0
Asz2	0.01095(2)	-0.01064(2)
Asx3	0	0
Asy3	0	-0.001227(19)
Asz3	0	0
O1x1	0	0
O1y1	-0.01135(11)	-0.00196(10)
O1z1	0	0
O1x2	0.00178(12)	-0.01285(12)
O1y2	0	0
O1z2	-0.01351(17)	0.00465(17)
O1x3	0	0
O1y3	0	-0.00120(8)
O1z3	0	0
O2x1	0	0
O2y1	0	0.09235(19)
O2z1	0	0
O2x2	0	-0.0186(2)
O2y2	0	0
O2z2	0	-0.0854(3)
O2x3	0	0
O2y3	0	0.00797(12)
O2z3	0	0
O3x1	-0.04568(11)	0.01531(10)
O3y1	-0.00781(8)	-0.00365(7)
O3z1	0.00703(15)	0.00155(14)
O3x2	-0.00788(9)	-0.02452(9)
O3y2	0.00044(7)	-0.00231(7)
O3z2	0.00849(14)	0.00018(13)
O3x3	0	-0.00404(10)
O3y3	0	-0.00102(8)
O3z3	0	-0.00035(16)

Definition of the ADP Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Tensor element	Wave vector code
ZnU111	Zn	U11	1
ZnU221	Zn	U22	1
ZnU331	Zn	U33	1
ZnU121	Zn	U12	1
ZnU131	Zn	U13	1
ZnU231	Zn	U23	1
ZnU112	Zn	U11	2
ZnU222	Zn	U22	2
ZnU332	Zn	U33	2
ZnU122	Zn	U12	2
ZnU132	Zn	U13	2
ZnU232	Zn	U23	2
ZnU113	Zn	U11	3
ZnU223	Zn	U22	3
ZnU333	Zn	U33	3
ZnU123	Zn	U12	3
ZnU133	Zn	U13	3
ZnU233	Zn	U23	3
AsU111	As	U11	1
AsU221	As	U22	1
AsU331	As	U33	1
AsU121	As	U12	1
AsU131	As	U13	1
AsU231	As	U23	1
AsU112	As	U11	2
AsU222	As	U22	2
AsU332	As	U33	2
AsU122	As	U12	2
AsU132	As	U13	2
AsU232	As	U23	2
AsU113	As	U11	3
AsU223	As	U22	3
AsU333	As	U33	3
AsU123	As	U12	3
AsU133	As	U13	3
AsU233	As	U23	3
O1U111	O1	U11	1
O1U221	O1	U22	1
O1U331	O1	U33	1
O1U121	O1	U12	1
O1U131	O1	U13	1
O1U231	O1	U23	1
O1U112	O1	U11	2
O1U222	O1	U22	2
O1U332	O1	U33	2
O1U122	O1	U12	2
O1U132	O1	U13	2
O1U232	O1	U23	2
O1U113	O1	U11	3
O1U223	O1	U22	3
O1U333	O1	U33	3
O1U123	O1	U12	3
O1U133	O1	U13	3
O1U233	O1	U23	3
O2U111	O2	U11	1
O2U221	O2	U22	1
O2U331	O2	U33	1
O2U121	O2	U12	1
O2U131	O2	U13	1
O2U231	O2	U23	1
O2U112	O2	U11	2
O2U222	O2	U22	2
O2U332	O2	U33	2
O2U122	O2	U12	2
O2U132	O2	U13	2
O2U232	O2	U23	2
O2U113	O2	U11	3
O2U223	O2	U22	3
O2U333	O2	U33	3
O2U123	O2	U12	3
O2U133	O2	U13	3
O2U233	O2	U23	3
O3U111	O3	U11	1
O3U221	O3	U22	1
O3U331	O3	U33	1
O3U121	O3	U12	1
O3U131	O3	U13	1
O3U231	O3	U23	1
O3U112	O3	U11	2
O3U222	O3	U22	2
O3U332	O3	U33	2
O3U122	O3	U12	2
O3U132	O3	U13	2
O3U232	O3	U23	2
O3U113	O3	U11	3
O3U223	O3	U22	3
O3U333	O3	U33	3
O3U123	O3	U12	3
O3U133	O3	U13	3
O3U233	O3	U23	3

ADP Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
ZnU111	0	0.00083(5)
ZnU221	0	0.00001(5)
ZnU331	0	-0.00003(5)
ZnU121	0.00033(4)	0
ZnU131	0	-0.00079(4)
ZnU231	-0.00014(4)	0
ZnU112	0.00008(5)	0
ZnU222	-0.00006(5)	0
ZnU332	-0.00004(6)	0
ZnU122	0	-0.00017(4)
ZnU132	0.00006(4)	0
ZnU232	0	0.00002(4)
ZnU113	0	0
ZnU223	0	0
ZnU333	0	0
ZnU123	0	0
ZnU133	0	0
ZnU233	0	0
AsU111	0	0
AsU221	0	0
AsU331	0	0
AsU121	0.00002(3)	0.00077(3)
AsU131	0	0
AsU231	0.00016(3)	-0.00075(3)
AsU112	-0.00009(4)	0.00035(4)
AsU222	-0.00029(4)	-0.00005(5)
AsU332	-0.00043(4)	-0.00019(4)
AsU122	0	0
AsU132	0.00043(3)	-0.00005(3)
AsU232	0	0
AsU113	0	0
AsU223	0	0
AsU333	0	0
AsU123	0	-0.00020(4)
AsU133	0	0
AsU233	0	0.00013(5)
O1U111	0	0
O1U221	0	0
O1U331	0	0
O1U121	0.0013(3)	0.0004(2)
O1U131	0	0
O1U231	-0.0002(2)	-0.0003(2)
O1U112	0.0014(3)	-0.0021(3)
O1U222	-0.0002(3)	0.0004(3)
O1U332	-0.0007(3)	0.0004(3)
O1U122	0	0
O1U132	0.0006(2)	-0.0001(2)
O1U232	0	0
O1U113	0	0
O1U223	0	0
O1U333	0	0
O1U123	0	0.0001(2)
O1U133	0	0
O1U233	0	0.0003(2)
O2U111	0	0
O2U221	0	0
O2U331	0	0
O2U121	0.0028(5)	0
O2U131	0	0
O2U231	0.0023(6)	0
O2U112	0.0002(5)	0
O2U222	0.0050(6)	0
O2U332	-0.0017(7)	0
O2U122	0	0
O2U132	-0.0007(5)	0
O2U232	0	0
O2U113	0	0
O2U223	0	0
O2U333	0	0
O2U123	0	0
O2U133	0	0
O2U233	0	0
O3U111	-0.0029(3)	0.0028(3)
O3U221	-0.0002(2)	0.0004(2)
O3U331	-0.0019(3)	0.0019(3)
O3U121	-0.0009(2)	0.00045(19)
O3U131	0.0017(2)	-0.0017(2)
O3U231	-0.0004(2)	0.00012(19)
O3U112	-0.0001(3)	-0.0021(3)
O3U222	0.0004(2)	-0.0010(2)
O3U332	0.0001(3)	-0.0013(2)
O3U122	0.0002(2)	-0.00066(18)
O3U132	0.0006(2)	0.0010(2)
O3U232	0.0003(2)	-0.00015(19)
O3U113	0	-0.0009(3)
O3U223	0	-0.0001(3)
O3U333	0	0.0000(3)
O3U123	0	-0.0002(2)
O3U133	0	0.0000(2)
O3U233	0	0.0005(2)

Crystal chemistry of transition metal diarsenates M2As2O7 (M = Mn, Co, Ni, Zn): variants of the thortveitite structure

Weil, Matthias; Stoger, Berthold

Acta Crystallographica, Section B 66 603-614 (2010)

https://doi.org/10.1107/S0108768110040802

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Mn2As2O7

Chemical data

Crystallographic data and experimental details

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alpha-Co2As2O7

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Crystallographic data and experimental details

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alpha-Ni2As2O7

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Crystallographic data and experimental details

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alpha-Zn2As2O7

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beta-Zn2As2O7-superspace

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alpha-Co2As2O7-superspace

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alpha-Ni2As2O7-superspace

Chemical data

Crystallographic data and experimental details

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alpha-Zn2As2O7-superspace

Chemical data

Crystallographic data and experimental details

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Structural Information

Crystal chemistry of transition metal diarsenates M₂As₂O₇ (M = Mn, Co, Ni, Zn): variants of the thortveitite structure