B-IncStrDB

NaCeP₂Se₆, Cu_0.4Ce_1.2P₂Se₆, Ce₄(P₂Se₆)₃, and the Incommensurately Modulated AgCeP₂Se₆: New Selenophosphates Featuring the Ethane-Like [P₂Se₆]^4- Anion

Authors:

Aitken, Jennifer A.; Evain, Michel; Iordanidis, Lykourgos; Kanatzidis, Mercouri G.

Journal:

Inorganic Chemistry 41 180-191 (2002)

DOI:

https://doi.org/10.1021/ic010618p

B-IncStrDB ID: 10482EmQKuS Entry date: 2015-02-19 Last revision: 2024-01-02

AgCePSe6

Chemical data

Structural Formula Sum: Ag1 Ce1 P2 Se6 [ Help ]

Formula weight: 783.7 Da [ Help ]

Crystallographic data and experimental details

a: 9.9557(7) Å [ Help ]

b: 7.4728(5) Å [ Help ]

c: 11.7383(8) Å [ Help ]

α: 90 ° [ Help ]

β: 145.598(5) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 493.41(8) Å³ [ Help ]

Radiation used for cell measurement: Mo Kα [ Help ]

Cell determination reflection Nb.: 903 [ Help ]

Cell measurement temperature: 273 K [ Help ]

θ(max) for cell determination: 27.97 ° [ Help ]

θ(min) for cell determination: 3.17 ° [ Help ]

λ for cell measurement: 0.71073 Å [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.312	0	0.412

Z: 2 [ Help ]

Crystal system: monoclinic [ Help ]

Superspace group name (ITC): P21/c(α0γ) [ 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
3	-x1,-x2,-x3,-x4
4	x1,1/2-x2,1/2+x3,x4

Absorption correction type: none [ Help ]

μ: 28.917 mm^-1 [ Help ]

Minimum transmission factor: 1 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

h(min): -13 [ Help ]

h(max): 7 [ Help ]

k(max): 9 [ Help ]

l(max): 15 [ Help ]

m1(min): -3 [ Help ]

m1(max): 3 [ Help ]

Intense reflections threshold: 3 [ Help ]

Total nb. of reflections: 2539 [ Help ]

Nb. of observed reflections: 2539 [ Help ]

Refinement based on: Fsqd [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.001024I²) [ Help ]

R(obs): 0.0458 [ Help ]

wR(obs): 0.0903 [ Help ]

R(all): 0.0458 [ Help ]

wR(all): 0.0903 [ Help ]

Nb. of reflections: 2539 [ Help ]

Nb. of parameters: 207 [ Help ]

S(all): 1.56 [ Help ]

S(obs): 1.56 [ Help ]

Δ/σ(max): 0.0002 [ Help ]

Δ/σ(mean): 0.0000 [ Help ]

Δρ(max): 3.94 e_Å^-3 [ Help ]

Δρ(min): -2.51 e_Å^-3 [ Help ]

Extinction method: B-C type 1 Lorentzian isotropic [ Help ]

Extinction coefficient: 0.058075 [ Help ]

Structural Information

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

Atom site label	Atom symbol	ADP type	x	y	z	Uiso/equiv	Symmetry multiplicity	Occupancy
Ag	Ag	Uani	0.282(6)	0.5577(4)	0.5299(12)	0.042(4)	4	1
Ce	Ce	Uani	0.28671(18)	0.6106(2)	0.5411(2)	0.015(2)	4	1
P	P	Uani	0.3732(3)	0.1072(2)	0.4367(2)	0.0137(18)	4	1
Se1	Se	Uani	0.12048(14)	-0.01825(12)	0.37571(13)	0.0201(15)	4	1
Se2	Se	Uani	0.60461(13)	0.30711(14)	0.67695(12)	0.0198(9)	4	1
Se3	Se	Uani	0.21244(14)	0.21199(12)	0.1695(11)	0.0191(11)	4	1

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

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
Ag	Ag	0.0407(14)	0.051(2)	0.032(2)	0.0025(14)	0.0293(17)	-0.0083(19)
Ce	Ce	0.0179(6)	0.018(12)	0.0161(11)	-0.0002(6)	0.0156(8)	0.0021(8)
P	P	0.0129(8)	0.016(11)	0.0122(8)	0.0011(7)	0.0104(7)	0.0009(7)
Se1	Se	0.0223(6)	0.0211(8)	0.0238(6)	0.0007(4)	0.0203(6)	0.0031(4)
Se2	Se	0.0166(3)	0.0171(5)	0.0164(4)	-0.0011(4)	0.0118(3)	-0.0036(4)
Se3	Se	0.0185(5)	0.0227(5)	0.0141(4)	-0.0005(4)	0.013(5)	0.0019(4)

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	0.312	0.412
2	0.624	0.824
3	0.936	1.236

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

Modulation code	Atom site label	Wave vector code
Ago1	Ag	1
Ceo1	Ce	1

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

Modulation code	Cosine coefficient	Sine coefficient
Ago1	0	0.5238(18)
Ceo1	0	1.0299(19)

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Agx1	Ag	x	1
Agy1	Ag	y	1
Agz1	Ag	z	1
Agx2	Ag	x	2
Agy2	Ag	y	2
Agz2	Ag	z	2
Cex1	Ce	x	1
Cey1	Ce	y	1
Cez1	Ce	z	1
Cex2	Ce	x	2
Cey2	Ce	y	2
Cez2	Ce	z	2
Px1	P	x	1
Py1	P	y	1
Pz1	P	z	1
Px2	P	x	2
Py2	P	y	2
Pz2	P	z	2
Se1x1	Se1	x	1
Se1y1	Se1	y	1
Se1z1	Se1	z	1
Se1x2	Se1	x	2
Se1y2	Se1	y	2
Se1z2	Se1	z	2
Se1x3	Se1	x	3
Se1y3	Se1	y	3
Se1z3	Se1	z	3
Se2x1	Se2	x	1
Se2y1	Se2	y	1
Se2z1	Se2	z	1
Se2x2	Se2	x	2
Se2y2	Se2	y	2
Se2z2	Se2	z	2
Se2x3	Se2	x	3
Se2y3	Se2	y	3
Se2z3	Se2	z	3
Se3x1	Se3	x	1
Se3y1	Se3	y	1
Se3z1	Se3	z	1
Se3x2	Se3	x	2
Se3y2	Se3	y	2
Se3z2	Se3	z	2
Se3x3	Se3	x	3
Se3y3	Se3	y	3
Se3z3	Se3	z	3

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

Modulation code	Cosine coefficient	Sine coefficient
Agx1	-0.0108(11)	0.0114(6)
Agy1	0.0154(6)	-0.0321(5)
Agz1	-0.041(2)	0.0335(11)
Agx2	0.0151(15)	0.0028(8)
Agy2	0.0123(11)	-0.012(7)
Agz2	0.0277(15)	0.0215(9)
Cex1	0.0008(4)	0.0173(2)
Cey1	-0.0028(3)	-0.017(3)
Cez1	0.0018(4)	0.0195(2)
Cex2	-0.0044(12)	-0.0011(8)
Cey2	0.0076(10)	0.0024(6)
Cez2	-0.0112(9)	-0.0013(7)
Px1	-0.005(4)	-0.003(4)
Py1	-0.0111(4)	-0.0273(4)
Pz1	-0.0082(3)	0.0054(3)
Px2	0.0072(11)	0.0051(10)
Py2	0.0034(7)	0.0003(7)
Pz2	0(9)	-0.0007(9)
Se1x1	-0.0347(2)	0.0053(2)
Se1y1	-0.01278(18)	-0.0279(2)
Se1z1	-0.0324(2)	0.0091(2)
Se1x2	0.0194(5)	-0.0075(6)
Se1y2	-0.0052(3)	-0.0053(4)
Se1z2	0.0142(4)	-0.0042(5)
Se1x3	-0.0064(10)	0.0036(11)
Se1y3	0.009(7)	0.0085(6)
Se1z3	-0.0071(9)	0.0016(10)
Se2x1	0.0029(2)	-0.0051(2)
Se2y1	0.0293(2)	-0.0278(2)
Se2z1	-0.01662(18)	0.0017(19)
Se2x2	-0.0042(5)	0.005(5)
Se2y2	-0.008(3)	0.0053(4)
Se2z2	0.0057(4)	-0.0026(5)
Se2x3	-0.0014(10)	0.0029(11)
Se2y3	0.0125(6)	0.004(6)
Se2z3	-0.0062(8)	0.0003(9)
Se3x1	0.0137(2)	-0.0296(2)
Se3y1	-0.0255(17)	0.00004(18)
Se3z1	0.00727(17)	-0.00399(17)
Se3x2	-0.0009(6)	-0.0018(5)
Se3y2	0.0026(4)	0.0009(3)
Se3z2	-0.0004(5)	0.0022(4)
Se3x3	-0.0055(11)	-0.0124(10)
Se3y3	0.0068(6)	0.0019(7)
Se3z3	-0.005(11)	-0.0034(10)

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

Modulation code	Atom site label	Tensor element	Wave vector code
AgU111	Ag	U11	1
AgU221	Ag	U22	1
AgU331	Ag	U33	1
AgU121	Ag	U12	1
AgU131	Ag	U13	1
AgU231	Ag	U23	1
CeU111	Ce	U11	1
CeU221	Ce	U22	1
CeU331	Ce	U33	1
CeU121	Ce	U12	1
CeU131	Ce	U13	1
CeU231	Ce	U23	1
Se1U111	Se1	U11	1
Se1U221	Se1	U22	1
Se1U331	Se1	U33	1
Se1U121	Se1	U12	1
Se1U131	Se1	U13	1
Se1U231	Se1	U23	1
Se2U111	Se2	U11	1
Se2U221	Se2	U22	1
Se2U331	Se2	U33	1
Se2U121	Se2	U12	1
Se2U131	Se2	U13	1
Se2U231	Se2	U23	1
Se3U111	Se3	U11	1
Se3U221	Se3	U22	1
Se3U331	Se3	U33	1
Se3U121	Se3	U12	1
Se3U131	Se3	U13	1
Se3U231	Se3	U23	1

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

Modulation code	Cosine coefficient	Sine coefficient
AgU111	0(2)	-0.0014(16)
AgU221	-0.016(17)	-0.005(2)
AgU331	0.001(3)	-0.009(2)
AgU121	-0.0106(13)	0.0123(14)
AgU131	0.005(2)	-0.004(2)
AgU231	-0.0064(18)	0.016(2)
CeU111	0.0011(9)	0.0019(6)
CeU221	0.0049(12)	-0.0015(12)
CeU331	0.008(10)	-0.0048(9)
CeU121	-0.0059(7)	0.0027(6)
CeU131	0.0035(9)	-0.0011(7)
CeU231	-0.0099(8)	0.0055(8)
Se1U111	-0.0104(11)	0.0024(9)
Se1U221	0.0001(8)	-0.0014(11)
Se1U331	-0.0064(11)	0.0005(8)
Se1U121	0.0015(7)	0.0079(8)
Se1U131	-0.0089(11)	0.0014(8)
Se1U231	0.0027(7)	0.0069(8)
Se2U111	-0.0002(6)	-0.0004(6)
Se2U221	-0.0016(11)	0.0042(9)
Se2U331	0.0017(7)	0.0009(6)
Se2U121	-0.0026(7)	0.0019(6)
Se2U131	0.0021(5)	-0.0015(5)
Se2U231	0.0001(8)	-0.0025(6)
Se3U111	0.0043(9)	0.0015(6)
Se3U221	-0.0048(8)	-0.0022(9)
Se3U331	0.0017(6)	0.0025(6)
Se3U121	0.0001(6)	0.0004(6)
Se3U131	0.0029(7)	0.0024(6)
Se3U231	-0.0007(5)	-0.0015(6)

NaCeP2Se6

Chemical data

Structural Formula Sum: Ce Na P2 Se6 [ Help ]

Formula weight: 698.81 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 21/c [ Help ]

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

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

a: 12.1422(2) Å [ Help ]

b: 7.69820(10) Å [ Help ]

c: 11.7399(2) Å [ Help ]

α: 90.00 ° [ Help ]

β: 111.5450(10) ° [ Help ]

γ: 90.00 ° [ Help ]

Volume: 1020.69(3) Å³ [ Help ]

Z: 4 [ Help ]

Cell measurement temperature: 293(2) K [ Help ]

Cell determination reflection Nb.: 4391 [ Help ]

θ(min) for cell determination: 1.8 ° [ Help ]

θ(max) for cell determination: 26.99 ° [ Help ]

μ: 26.138 mm^-1 [ Help ]

Absorption correction type: empirical [ Help ]

Minimum transmission factor: 0.439830 [ Help ]

Maximum transmission factor: 1.000000 [ Help ]

Refinement details

Total nb. of reflections: 2083 [ Help ]

Nb. of observed reflections: 1863 [ Help ]

Intense reflections threshold: >2s(I) [ Help ]

Refinement remarks: Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. [ Help ]

Refinement based on: Fsqd [ Help ]

Matrix type used for the least-squares: full [ Help ]

Weighting scheme: calc [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo²)+(0.0549P)²+0.0000P] where P=(Fo²+2Fc²)/3 [ Help ]

Refinement of hydrogen atoms: mixed [ Help ]

Extinction method: none [ Help ]

Nb. of reflections: 2083 [ Help ]

Nb. of parameters: 91 [ Help ]

Number of restraints: 0 [ Help ]

R(all): 0.0393 [ Help ]

R(obs): 0.0352 [ Help ]

wR(all): 0.0895 [ Help ]

wR(obs): 0.0879 [ Help ]

S(all): 1.074 [ Help ]

Restrained S(all): 1.074 [ Help ]

Δ/σ(max): 0.002 [ Help ]

Δ/σ(mean): 0.000 [ Help ]

Δρ(max): 2.039 e_Å^-3 [ Help ]

Δρ(min): -2.913 e_Å^-3 [ Help ]

Δρ(rms): 0.433 e_Å^-3 [ Help ]

Structural Information

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

Atom site label	Atom symbol	x	y	z	Uiso/equiv	ADP type	Occupancy	Symmetry multiplicity	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
Ce1	Ce	0.34312(3)	0.10588(5)	0.58852(4)	0.00420(14)	Uani	1	1	d	.	.	.
Se1	Se	0.08634(6)	0.00172(9)	0.34318(7)	0.00733(18)	Uani	1	1	d	.	.	.
Se2	Se	0.11320(6)	0.20147(9)	0.05944(7)	0.00601(18)	Uani	1	1	d	.	.	.
Se3	Se	0.79687(6)	0.20738(9)	0.37312(7)	0.00650(18)	Uani	1	1	d	.	.	.
Se4	Se	0.31010(6)	0.17940(9)	0.85407(6)	0.00567(18)	Uani	1	1	d	.	.	.
Se5	Se	0.44848(6)	0.02568(9)	0.18201(7)	0.00556(18)	Uani	1	1	d	.	.	.
Se6	Se	0.59375(6)	0.19512(9)	0.56352(6)	0.00493(18)	Uani	1	1	d	.	.	.
P1	P	0.19343(16)	0.1123(2)	0.24898(17)	0.0039(4)	Uani	1	1	d	.	.	.
P2	P	0.68140(16)	0.0991(2)	0.75217(17)	0.0034(4)	Uani	1	1	d	.	.	.
Na1	Na	0.8598(3)	0.1071(4)	0.1233(3)	0.0124(7)	Uani	1	1	d	.	.	.

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

Atom site label	U11	U22	U33	U23	U13	U12
Ce1	0.0023(2)	0.0046(2)	0.0056(2)	0.00012(15)	0.00128(17)	0.00032(14)
Se1	0.0063(4)	0.0081(4)	0.0096(4)	0.0012(3)	0.0054(3)	0.0001(3)
Se2	0.0023(4)	0.0084(4)	0.0054(4)	0.0016(3)	-0.0008(3)	0.0000(3)
Se3	0.0025(4)	0.0063(4)	0.0087(4)	0.0027(3)	-0.0003(3)	-0.0002(2)
Se4	0.0039(4)	0.0060(4)	0.0057(4)	0.0001(3)	0.0002(3)	0.0012(3)
Se5	0.0022(4)	0.0075(4)	0.0074(4)	0.0017(3)	0.0022(3)	0.0011(3)
Se6	0.0031(4)	0.0063(4)	0.0042(4)	0.0007(3)	-0.0001(3)	0.0011(2)
P1	0.0016(9)	0.0047(9)	0.0039(9)	0.0004(7)	-0.0006(7)	0.0003(7)
P2	0.0015(9)	0.0043(9)	0.0041(9)	0.0009(7)	0.0008(7)	0.0009(6)
Na1	0.0069(15)	0.0117(16)	0.0156(16)	0.0012(13)	0.0006(13)	-0.0012(12)

Cu0-4Ce1-2P2Se6

Chemical data

Structural Formula Sum: Ce1.20 Cu0.40 P2 Se6 [ Help ]

Formula weight: 729.26 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 21/c [ Help ]

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

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

a: 12.0409(14) Å [ Help ]

b: 7.6418(8) Å [ Help ]

c: 11.6999(13) Å [ Help ]

α: 90.00 ° [ Help ]

β: 111.269(2) ° [ Help ]

γ: 90.00 ° [ Help ]

Volume: 1003.23(19) Å³ [ Help ]

Z: 4 [ Help ]

Cell measurement temperature: 293(2) K [ Help ]

Cell determination reflection Nb.: 1566 [ Help ]

θ(min) for cell determination: 3.23 ° [ Help ]

θ(max) for cell determination: 27.12 ° [ Help ]

μ: 28.258 mm^-1 [ Help ]

Absorption correction type: empirical [ Help ]

Minimum transmission factor: 0.694397 [ Help ]

Maximum transmission factor: 1.000000 [ Help ]

Refinement details

Total nb. of reflections: 2150 [ Help ]

Nb. of observed reflections: 1586 [ Help ]

Intense reflections threshold: >2σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

Matrix type used for the least-squares: full [ Help ]

Weighting scheme: calc [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo²)+(0.0530P)²+0.0000P] where P=(Fo²+2Fc²)/3 [ Help ]

Refinement of hydrogen atoms: mixed [ Help ]

Extinction method: none [ Help ]

Nb. of reflections: 2150 [ Help ]

Nb. of parameters: 102 [ Help ]

Number of restraints: 1 [ Help ]

R(all): 0.0631 [ Help ]

R(obs): 0.0430 [ Help ]

wR(all): 0.1022 [ Help ]

wR(obs): 0.0968 [ Help ]

S(all): 0.975 [ Help ]

Restrained S(all): 0.975 [ Help ]

Δ/σ(max): 0.001 [ Help ]

Δ/σ(mean): 0.000 [ Help ]

Δρ(max): 2.160 e_Å^-3 [ Help ]

Δρ(min): -1.675 e_Å^-3 [ Help ]

Δρ(rms): 0.399 e_Å^-3 [ Help ]

Structural Information

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

Atom site label	Atom symbol	x	y	z	Uiso/equiv	ADP type	Occupancy	Symmetry multiplicity	Coords from (d)iffraction or (c)alculated	Occ constraints or restraints	Disordered cluster	Disordered group
Ce1	Ce	0.34521(6)	0.10723(8)	0.59066(5)	0.01718(18)	Uani	1	1	d	.	.	.
Se1	Se	0.07631(11)	-0.00855(14)	0.33234(10)	0.0211(3)	Uani	1	1	d	.	.	.
Se2	Se	0.11195(11)	0.20214(15)	0.05700(9)	0.0198(3)	Uani	1	1	d	.	.	.
Se3	Se	0.79822(11)	0.20691(15)	0.37616(10)	0.0244(3)	Uani	1	1	d	.	.	.
Se4	Se	0.30382(11)	0.17902(14)	0.85441(9)	0.0181(3)	Uani	1	1	d	.	.	.
Se5	Se	0.44748(10)	0.02295(14)	0.18031(9)	0.0162(3)	Uani	1	1	d	.	.	.
Se6	Se	0.59711(10)	0.19570(13)	0.56492(9)	0.0158(3)	Uani	1	1	d	.	.	.
P1	P	0.1898(2)	0.1141(3)	0.2457(2)	0.0125(6)	Uani	1	1	d	.	.	.
P2	P	0.6834(3)	0.0995(3)	0.7531(2)	0.0118(5)	Uani	1	1	d	.	.	.
Ce2	Ce	0.8563(3)	0.1145(5)	0.1148(3)	0.0285(10)	Uani	0.1984(17)	1	d	P	.	.
Cu1	Cu	0.9350(4)	0.2224(5)	0.2860(4)	0.0382(15)	Uani	0.405(5)	1	d	P	.	.

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

Atom site label	U11	U22	U33	U23	U13	U12
Ce1	0.0211(4)	0.0151(3)	0.0180(3)	0.0004(2)	0.0103(3)	0.0003(3)
Se1	0.0260(7)	0.0193(6)	0.0253(6)	0.0046(4)	0.0179(5)	0.0031(5)
Se2	0.0197(7)	0.0227(6)	0.0128(5)	0.0034(4)	0.0011(4)	0.0002(5)
Se3	0.0188(7)	0.0188(6)	0.0297(6)	0.0122(5)	0.0016(5)	-0.0023(5)
Se4	0.0235(7)	0.0153(5)	0.0153(5)	0.0021(4)	0.0069(5)	0.0044(5)
Se5	0.0142(6)	0.0181(5)	0.0186(5)	0.0047(4)	0.0088(5)	0.0029(5)
Se6	0.0197(7)	0.0148(5)	0.0117(5)	0.0015(4)	0.0044(4)	0.0028(5)
P1	0.0123(15)	0.0139(13)	0.0116(11)	0.0002(10)	0.0048(11)	0.0022(11)
P2	0.0136(15)	0.0107(12)	0.0120(11)	0.0016(10)	0.0056(11)	0.0027(11)
Ce2	0.027(2)	0.029(2)	0.0307(19)	-0.0004(15)	0.0117(16)	0.0004(16)
Cu1	0.044(3)	0.028(2)	0.055(3)	0.0121(19)	0.033(2)	0.0117(19)

Ce1-33P2Se6

Chemical data

Structural Formula Sum: Ce1.33 P2 Se6 [ Help ]

Formula weight: 722.06 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 21/c [ Help ]

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

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

a: 6.8057(5) Å [ Help ]

b: 22.9685(15) Å [ Help ]

c: 11.7226(8) Å [ Help ]

α: 90.00 ° [ Help ]

β: 124.0960(10) ° [ Help ]

γ: 90.00 ° [ Help ]

Volume: 1517.44(18) Å³ [ Help ]

Z: 6 [ Help ]

Cell measurement temperature: 293(2) K [ Help ]

Cell determination reflection Nb.: 3195 [ Help ]

θ(min) for cell determination: 1.77 ° [ Help ]

θ(max) for cell determination: 27.01 ° [ Help ]

μ: 27.774 mm^-1 [ Help ]

Absorption correction type: empirical [ Help ]

Minimum transmission factor: 0.335814 [ Help ]

Maximum transmission factor: 1.000000 [ Help ]

Refinement details

Total nb. of reflections: 3285 [ Help ]

Nb. of observed reflections: 1822 [ Help ]

Intense reflections threshold: >2σ(I) [ Help ]

Refinement based on: Fsqd [ Help ]

Matrix type used for the least-squares: full [ Help ]

Weighting scheme: calc [ Help ]

Weighting scheme remarks: calc w=1/[σ²(Fo²)+(0.0609P)²+0.0000P] where P=(Fo²+2Fc²)/3 [ Help ]

Refinement of hydrogen atoms: mixed [ Help ]

Extinction method: none [ Help ]

Nb. of reflections: 3285 [ Help ]

Nb. of parameters: 139 [ Help ]

Number of restraints: 1 [ Help ]

R(all): 0.0955 [ Help ]

R(obs): 0.0555 [ Help ]

wR(all): 0.1474 [ Help ]

wR(obs): 0.1350 [ Help ]

S(all): 0.912 [ Help ]

Restrained S(all): 0.912 [ Help ]

Δ/σ(max): 0.000 [ Help ]

Δ/σ(mean): 0.000 [ Help ]

Δρ(max): 2.316 e_Å^-3 [ Help ]

Δρ(min): -2.138 e_Å^-3 [ Help ]

Δρ(rms): 0.430 e_Å^-3 [ Help ]

Structural Information

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

Atom site label	Atom symbol	x	y	z	Uiso/equiv	ADP type	Occupancy	Symmetry multiplicity	Coords from (d)iffraction or (c)alculated	Occ constraints or restraints	Disordered cluster	Disordered group
Ce1	Ce	0.7935(6)	0.13020(17)	0.7496(3)	0.0525(12)	Uani	0.345(3)	1	d	P	.	.
Ce2	Ce	0.1996(2)	0.20631(4)	0.24594(11)	0.0181(3)	Uani	0.778(2)	1	d	P	.	.
Ce3	Ce	0.78861(17)	0.03602(3)	0.25224(9)	0.0133(3)	Uani	0.875(3)	1	d	P	.	.
Se1	Se	0.2935(2)	0.06602(6)	0.96022(14)	0.0152(3)	Uani	1	1	d	.	.	.
Se2	Se	0.0964(3)	0.22883(6)	0.93713(14)	0.0183(4)	Uani	1	1	d	.	.	.
Se3	Se	0.8909(2)	0.06417(6)	0.55389(14)	0.0156(3)	Uani	1	1	d	.	.	.
Se4	Se	0.2708(3)	0.10024(6)	0.44563(14)	0.0173(3)	Uani	1	1	d	.	.	.
Se5	Se	0.7059(3)	0.23254(6)	0.53932(14)	0.0179(4)	Uani	1	1	d	.	.	.
Se6	Se	0.6184(3)	0.16312(6)	0.23134(13)	0.0165(3)	Uani	1	1	d	.	.	.
Se7	Se	0.3834(3)	0.17049(6)	0.76306(14)	0.0185(4)	Uani	1	1	d	.	.	.
Se8	Se	0.8931(2)	0.10216(6)	0.06052(14)	0.0150(3)	Uani	1	1	d	.	.	.
Se9	Se	0.6245(3)	0.00539(6)	0.73349(14)	0.0179(3)	Uani	1	1	d	.	.	.
P1	P	0.1262(6)	0.13190(16)	0.5622(3)	0.0117(7)	Uani	1	1	d	.	.	.
P2	P	0.1273(6)	0.03520(14)	0.0652(3)	0.0101(7)	Uani	1	1	d	.	.	.
P3	P	0.8719(7)	0.20279(14)	0.4352(4)	0.0120(8)	Uani	1	1	d	.	.	.

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

Atom site label	U11	U22	U33	U23	U13	U12
Ce1	0.041(2)	0.063(2)	0.046(2)	-0.0061(18)	0.0197(17)	0.0036(19)
Ce2	0.0216(7)	0.0151(6)	0.0197(6)	-0.0004(4)	0.0128(5)	-0.0001(4)
Ce3	0.0148(6)	0.0099(4)	0.0154(5)	-0.0011(4)	0.0085(4)	-0.0017(4)
Se1	0.0163(8)	0.0148(7)	0.0222(7)	-0.0022(5)	0.0154(7)	-0.0039(6)
Se2	0.0195(9)	0.0153(7)	0.0251(8)	0.0020(6)	0.0155(7)	0.0055(6)
Se3	0.0140(8)	0.0135(7)	0.0212(7)	0.0016(5)	0.0111(7)	-0.0009(6)
Se4	0.0178(9)	0.0162(7)	0.0257(8)	-0.0021(6)	0.0169(7)	0.0005(6)
Se5	0.0167(9)	0.0204(8)	0.0242(8)	-0.0003(6)	0.0162(7)	0.0026(6)
Se6	0.0160(8)	0.0148(7)	0.0142(7)	-0.0016(5)	0.0059(7)	0.0041(6)
Se7	0.0165(9)	0.0167(7)	0.0156(7)	-0.0028(5)	0.0048(7)	0.0016(6)
Se8	0.0148(8)	0.0115(7)	0.0224(7)	-0.0018(5)	0.0126(7)	0.0004(6)
Se9	0.0154(8)	0.0209(8)	0.0144(7)	0.0023(6)	0.0066(7)	-0.0025(6)
P1	0.0108(19)	0.0107(16)	0.0150(16)	0.0004(14)	0.0082(15)	-0.0006(15)
P2	0.0079(19)	0.0091(16)	0.0137(17)	-0.0011(13)	0.0064(16)	-0.0033(14)
P3	0.010(2)	0.0108(18)	0.0164(18)	0.0010(13)	0.0080(17)	0.0006(13)

NaCeP₂Se₆, Cu_0.4Ce_1.2P₂Se₆, Ce₄(P₂Se₆)₃, and the Incommensurately Modulated AgCeP₂Se₆: New Selenophosphates Featuring the Ethane-Like [P₂Se₆]^4- Anion

Aitken, Jennifer A.; Evain, Michel; Iordanidis, Lykourgos; Kanatzidis, Mercouri G.

Inorganic Chemistry 41 180-191 (2002)

https://doi.org/10.1021/ic010618p

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Open in JSmol

AgCePSe6

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

NaCeP2Se6

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Cu0-4Ce1-2P2Se6

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Ce1-33P2Se6

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

NaCeP2Se6, Cu0.4Ce1.2P2Se6, Ce4(P2Se6)3, and the Incommensurately Modulated AgCeP2Se6: New Selenophosphates Featuring the Ethane-Like [P2Se6]4- Anion

Aitken, Jennifer A.; Evain, Michel; Iordanidis, Lykourgos; Kanatzidis, Mercouri G.

Inorganic Chemistry 41 180-191 (2002)

https://doi.org/10.1021/ic010618p

Download CIF

Open in JSmol

AgCePSe6

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

NaCeP2Se6

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Cu0-4Ce1-2P2Se6

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Ce1-33P2Se6

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

NaCeP₂Se₆, Cu_0.4Ce_1.2P₂Se₆, Ce₄(P₂Se₆)₃, and the Incommensurately Modulated AgCeP₂Se₆: New Selenophosphates Featuring the Ethane-Like [P₂Se₆]^4- Anion