B-IncStrDB

Conspicuous variation of the lattice unit cell in the pavonite homologous series and its relation with cation/anion occupational modulations

Authors:

Perez-Mato, J.M.; Elcoro, Luis; Makovicky, Emil; Topa, Dan; Petricek, Vaclav; Madariaga, Gotzon

Journal:

Materials Research Bulletin 48 2166-2174 (2013)

DOI:

http://dx.doi.org/10.1016/j.materresbull.2013.02.008

B-IncStrDB ID: ZyIGNQpBauM Entry date: 2021-10-26 Last revision: 2024-01-02

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Chemical data

Full Name: ? [ Help ]

Structural Formula Sum: Ag6 Bi14 S24 [ Help ]

Formula moiety: Ag6 Bi14 S24 [ Help ]

Formula weight: 4342.38 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): C 1 2/m 1 [ Help ]

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

Space group nb.: 12 [ 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: 13.196(4) Å [ Help ]

b: 4.031(1) Å [ Help ]

c: 20.277(6) Å [ Help ]

α: 90 ° [ Help ]

β: 102.98(5) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1051.0(6) Å³ [ Help ]

Z: 1 [ Help ]

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

Cell determination reflection Nb.: 2756 [ Help ]

θ(max) for cell determination: 28.20 ° [ Help ]

θ(min) for cell determination: 2.06 ° [ Help ]

μ: 62.276 mm^-1 [ Help ]

Absorption correction type: empirical [ Help ]

Absorption correction remarks: Absorption correction was performed using XPREP (Bruker AXS, 1997) as an empirical absorption correction using psi-scans. [ Help ]

Maximum transmission factor: 0.517 [ Help ]

Minimum transmission factor: 0.169 [ Help ]

Experimental remarks: ? [ Help ]

Refinement details

Refinement remarks: [ Help ]

Total nb. of reflections: 1421 [ Help ]

Nb. of observed reflections: 1106 [ Help ]

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

Refinement based on: F [ Help ]

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

R(all): 0.0677 [ Help ]

R(obs): 0.0524 [ Help ]

wR(all): 0.0594 [ Help ]

S(all): 2.80 [ Help ]

Restrained S(all): 3.12 [ Help ]

Nb. of reflections: 1421 [ Help ]

Nb. of parameters: 71 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 12 [ Help ]

Refinement of hydrogen atoms: undef [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0095 [ Help ]

Δ/σ(mean): 0.0007 [ Help ]

Δρ(max): 12.49 e_Å^-3 [ Help ]

Δρ(min): -3.62 e_Å^-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

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

Atom site label	Atom symbol	x	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
Bi1-1	Bi	0	0	Uani	0.0140(4)	2	1	d	.	.	.
Bi1-2	Bi	0.30280(15)	0.08955(10)	Uani	0.0271(7)	4	0.248(12)	d	.	.	.
Bi1-3	Bi	0.61480(8)	0.17904(5)	Uani	0.0142(3)	4	1	d	.	.	.
Bi1-4	Bi	0.92151(9)	0.26875(6)	Uani	0.0156(4)	4	0.728(11)	d	.	.	.
S1-8	S	0.1250(6)	0.6127(4)	Uani	0.021(2)	4	1	d	.	.	.
S1-9	S	0.4325(5)	0.6999(3)	Uani	0.015(2)	4	1	d	.	.	.
S1-10	S	0.7364(5)	0.7852(4)	Uani	0.024(2)	4	1	d	.	.	.
S1-11	S	0.0377(5)	0.8693(3)	Uani	0.017(2)	4	1	d	.	.	.
S1-12	S	0.3459(5)	0.9649(4)	Uani	0.020(2)	4	1	d	.	.	.
S2-18	S	0.3636(6)	0.5277(4)	Uani	0.020(2)	4	1	d	.	.	.
Ag-17	Ag	0	0.5	Uani	0.0376(13)	2	1	d	.	.	.
Bi3-5	Bi	0.23982(9)	0.40878(6)	Uani	0.0216(4)	4	1	d	.	.	.
Ag1-2	Ag	0.30280(15)	0.08955(10)	Uani	0.0271(7)	4	0.752(12)	d	.	.	.
Ag1-4	Ag	0.92151(9)	0.26875(6)	Uani	0.0156(4)	4	0.272(11)	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U13
Bi1-1	Bi	0.0206(8)	0.0106(7)	0.0098(7)	0.0009(6)
Bi1-2	Bi	0.0263(12)	0.0277(12)	0.0278(13)	0.0070(8)
Bi1-3	Bi	0.0161(5)	0.0106(5)	0.0150(6)	0.0020(4)
Bi1-4	Bi	0.0212(7)	0.0148(7)	0.0119(7)	0.0059(5)
S1-8	S	0.033(4)	0.021(4)	0.012(4)	0.010(3)
S1-9	S	0.017(3)	0.021(3)	0.007(3)	-0.002(3)
S1-10	S	0.016(4)	0.015(3)	0.038(5)	0.002(3)
S1-11	S	0.021(4)	0.019(3)	0.012(4)	0.006(3)
S1-12	S	0.018(4)	0.014(3)	0.028(4)	0.007(3)
S2-18	S	0.028(4)	0.022(4)	0.009(3)	0.000(3)
Ag-17	Ag	0.026(2)	0.039(2)	0.043(2)	-0.003(2)
Bi3-5	Bi	0.0270(6)	0.0193(6)	0.0165(6)	0.0008(4)
Ag1-2	Ag	0.0263(12)	0.0277(12)	0.0278(13)	0.0070(8)
Ag1-4	Ag	0.0212(7)	0.0148(7)	0.0119(7)	0.0059(5)

I

Chemical data

Structural Formula Sum: Ag0.75 Bi1.75 S3 [ Help ]

Formula weight: 542.8 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: C2/m(α0γ)00 [ 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,-x2,-x3,-x4
4	x1,-x2,x3,x4
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,x2+1/2,-x3,-x4
7	-x1+1/2,-x2+1/2,-x3,-x4
8	x1+1/2,-x2+1/2,x3,x4

a: 4.0072 Å [ Help ]

b: 4.031 Å [ Help ]

c: 2.8294 Å [ Help ]

α: 90 ° [ Help ]

β: 88.985 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 45.69619 Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.956522	0.000000	0.434783

Z: 8 [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 1744.565 mm^-1 [ Help ]

Refinement details

Total nb. of reflections: 1421 [ Help ]

Nb. of observed reflections: 1106 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0511 [ Help ]

wR(obs): 0.0567 [ Help ]

R(all): 0.0659 [ Help ]

wR(all): 0.0581 [ Help ]

S(all): 2.74 [ Help ]

S(obs): 3.05 [ Help ]

Nb. of reflections: 1421 [ Help ]

Nb. of parameters: 73 [ 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): 0.0047 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Extinction method: none [ Help ]

Structural Information

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

Atom site label	Atom symbol	x	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group
Bi1	Bi	0	0	Uani	0.0186(3)	2	0.227(3)	d	.	.	.
S1	S	0	0	Uani	0.0184(9)	2	0.4348	d	.	.	.
S2	S	0.6187(18)	-0.033(2)	Uani	0.020(2)	4	0.0435	d	.	.	.
Ag	Ag	0.5	0.5	Uani	0.0365(12)	2	0.0435	d	.	.	.
Bi3	Bi	0.1283(3)	0.3818(4)	Uani	0.0206(4)	4	0.0435	d	.	.	.
Ag1	Ag	0	0	Uani	0.0186(3)	2	0.077(3)	d	.	.	.

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

Atom site label	Atom site symbol	U11	U22	U33	U13
Bi1	Bi	0.0212(4)	0.0170(4)	0.0177(4)	-0.0015(3)
S1	S	0.0198(15)	0.0170(15)	0.0185(17)	-0.0011(13)
S2	S	0.024(4)	0.021(3)	0.014(4)	-0.010(3)
Ag	Ag	0.0223(18)	0.038(2)	0.050(2)	-0.0044(16)
Bi3	Bi	0.0236(6)	0.0184(6)	0.0201(7)	-0.0070(5)
Ag1	Ag	0.0212(4)	0.0170(4)	0.0177(4)	-0.0015(3)

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

Wave vector code	q_1
1	1
2	2
3	3
4	4
5	5

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

Modulation code	Atom site label	Wave vector code
Bi1o1	Bi1	1
Bi1o2	Bi1	2
Bi1o3	Bi1	3
Ag1o1	Ag1	1
Ag1o2	Ag1	2
Ag1o3	Ag1	3

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

Modulation code	Cosine coefficient	Sine coefficient
Bi1o1	-0.150(15)	0
Bi1o2	0.004(9)	0
Bi1o3	0.61(4)	0
Ag1o1	0.44(4)	0
Ag1o2	-0.01(3)	0
Ag1o3	-1.79(12)	0

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

Atom site label	Center (x0)	Width
Bi1	0	0.3043
S1	0.5	0.4348
S2	0.838(2)	0.0435
Ag	0	0.0435
Bi3	0.1148(3)	0.0435
Ag1	0	0.3043

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

Atom site label	Displacement axis	Polynomial order	Polynomial coeff.
Bi1	x	1	-0.0286(2)
Bi1	y	1	0
Bi1	z	1	-0.0382(3)
Bi1	x	2	0
Bi1	y	2	0
Bi1	z	2	0
Bi1	x	3	0.0038(3)
Bi1	y	3	0
Bi1	z	3	-0.0019(4)
Bi1	x	4	0
Bi1	y	4	0
Bi1	z	4	0
Bi1	x	5	0.0096(4)
Bi1	y	5	0
Bi1	z	5	-0.0070(5)
Bi1	x	6	0
Bi1	y	6	0
Bi1	z	6	0
S1	x	1	-0.0088(12)
S1	y	1	0
S1	z	1	0.0463(17)
S1	x	2	0
S1	y	2	0
S1	z	2	0
S1	x	3	-0.0050(13)
S1	y	3	0
S1	z	3	-0.0025(17)
S1	x	4	0
S1	y	4	0
S1	z	4	0
S1	x	5	-0.0038(14)
S1	y	5	0
S1	z	5	0.0240(19)
S1	x	6	0
S1	y	6	0
S1	z	6	0
S1	x	7	-0.0021(15)
S1	y	7	0
S1	z	7	0.003(2)
S1	x	8	0
S1	y	8	0
S1	z	8	0
S1	x	9	0.0097(17)
S1	y	9	0
S1	z	9	0.043(2)
S1	x	10	0
S1	y	10	0
S1	z	10	0
Ag1	x	1	-0.0286(2)
Ag1	y	1	0
Ag1	z	1	-0.0382(3)
Ag1	x	2	0
Ag1	y	2	0
Ag1	z	2	0
Ag1	x	3	0.0038(3)
Ag1	y	3	0
Ag1	z	3	-0.0019(4)
Ag1	x	4	0
Ag1	y	4	0
Ag1	z	4	0
Ag1	x	5	0.0096(4)
Ag1	y	5	0
Ag1	z	5	-0.0070(5)
Ag1	x	6	0
Ag1	y	6	0
Ag1	z	6	0