B-IncStrDB

Structural Impact of Platinum on the Incommensurably Modulated γ-Brass Related Composite Structure Pd₁₅Zn₅₄

Authors:

Jana, Partha Pratim; Lidin, Sven

Journal:

Inorganic Chemistry 51 9893-9901 (2012)

DOI:

https://doi.org/10.1021/ic301326p

B-IncStrDB ID: Pcz7PTFpigD Entry date: 2015-02-19 Last revision: 2024-01-02

II

Chemical data

Structural Formula Sum: Pd2.496 Pm3.965 Pt1.504 Zn26.546 [ Help ]

Formula weight: 2869.5 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Fmmm(α00)0s0 [ 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+1/2
4	x1,-x2,-x3,x4+1/2
5	-x1,-x2,-x3,-x4
6	x1,x2,-x3,x4
7	x1,-x2,x3,x4+1/2
8	-x1,x2,x3,-x4+1/2
9	x1,x2+1/2,x3+1/2,x4
10	-x1,-x2+1/2,x3+1/2,-x4
11	-x1,x2+1/2,-x3+1/2,-x4+1/2
12	x1,-x2+1/2,-x3+1/2,x4+1/2
13	-x1,-x2+1/2,-x3+1/2,-x4
14	x1,x2+1/2,-x3+1/2,x4
15	x1,-x2+1/2,x3+1/2,x4+1/2
16	-x1,x2+1/2,x3+1/2,-x4+1/2
17	x1+1/2,x2,x3+1/2,x4
18	-x1+1/2,-x2,x3+1/2,-x4
19	-x1+1/2,x2,-x3+1/2,-x4+1/2
20	x1+1/2,-x2,-x3+1/2,x4+1/2
21	-x1+1/2,-x2,-x3+1/2,-x4
22	x1+1/2,x2,-x3+1/2,x4
23	x1+1/2,-x2,x3+1/2,x4+1/2
24	-x1+1/2,x2,x3+1/2,-x4+1/2
25	x1+1/2,x2+1/2,x3,x4
26	-x1+1/2,-x2+1/2,x3,-x4
27	-x1+1/2,x2+1/2,-x3,-x4+1/2
28	x1+1/2,-x2+1/2,-x3,x4+1/2
29	-x1+1/2,-x2+1/2,-x3,-x4
30	x1+1/2,x2+1/2,-x3,x4
31	x1+1/2,-x2+1/2,x3,x4+1/2
32	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 4.2837(11) Å [ Help ]

b: 9.151(2) Å [ Help ]

c: 12.948(4) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 507.6(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.627700	0.000000	0.000000

Number of subsystems: 2 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: 1st subsystem [ Help ]

W matrix:

1.0	0.0	0.0	0.0
0.0	1.0	0.0	0.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	1.0

Subsystem code: 2 [ Help ]

Subsystem description: 2nd subsystem [ Help ]

W matrix:

1.0	0.0	0.0	1.0
0.0	1.0	0.0	0.0
0.0	0.0	1.0	0.0
0.0	0.0	0.0	1.0

Z: 1 [ Help ]

Cell determination reflection Nb.: 4679 [ Help ]

θ(min) for cell determination: 2.98 ° [ Help ]

θ(max) for cell determination: 29.12 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 53.65 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: CrysAlisPro, Agilent Technologies, Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET) (compiled Jan 27 2011,13:34:29) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. [ Help ]

Minimum transmission factor: 0.207 [ Help ]

Maximum transmission factor: 1 [ Help ]

Refinement details

Total nb. of reflections: 1145 [ Help ]

Nb. of observed reflections: 984 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.0335 [ Help ]

wR(obs): 0.0878 [ Help ]

R(all): 0.0391 [ Help ]

wR(all): 0.0900 [ Help ]

S(all): 2.09 [ Help ]

S(obs): 2.21 [ Help ]

Nb. of reflections: 1145 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 48 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(I)+0.0004I²) [ Help ]

Δ/σ(max): 0.0234 [ Help ]

Δ/σ(mean): 0.0046 [ Help ]

Δρ(max): 4.01 e_Å^-3 [ Help ]

Δρ(min): -3.82 e_Å^-3 [ Help ]

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

Extinction coefficient: 354(18) [ Help ]

Structural Information

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

Atom site label	Atom symbol	x	y	z	ADP type	Uiso/equiv	Symmetry multiplicity	Occupancy	Coords from (d)iffraction or (c)alculated	Coords restraints or constraints	Disordered cluster	Disordered group	Subsystem
Pt1	Pt	0.5	0	0	Uani	0.0091(2)	4	0.376(6)	d	.	.	.	1
Pd1	Pd	0.5	0	0	Uani	0.0091(2)	4	0.624(6)	d	.	.	.	1
Pm2	Pm	0.5	0.15108(6)	0.17957(4)	Uani	0.0133(2)	16	0.248(4)	d	.	.	.	1
Zn2	Zn	0.5	0.15108(6)	0.17957(4)	Uani	0.0133(2)	16	0.752(4)	d	.	.	.	1
Zn1	Zn	0	0	0.12342(7)	Uani	0.0156(3)	8	1	d	.	.	.	1
Zn3	Zn	0.75	0.25	0	Uani	0.0149(3)	4	1	d	.	.	.	2

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

Atom site label	Atom site symbol	U11	U22	U33	U23
Pt1	Pt	0.0103(4)	0.0081(4)	0.0088(4)	0
Pd1	Pd	0.0103(4)	0.0081(4)	0.0088(4)	0
Pm2	Pm	0.0150(4)	0.0126(4)	0.0124(4)	-0.00358(19)
Zn2	Zn	0.0150(4)	0.0126(4)	0.0124(4)	-0.00358(19)
Zn1	Zn	0.0105(5)	0.0176(5)	0.0186(5)	0
Zn3	Zn	0.0183(6)	0.0114(5)	0.0149(6)	0

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

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

Modulation code	Atom site label	Wave vector code
Pt1o1	Pt1	1
Pt1o2	Pt1	2
Pt1o3	Pt1	3
Pd1o1	Pd1	1
Pd1o2	Pd1	2
Pd1o3	Pd1	3
Pm2o1	Pm2	1
Pm2o2	Pm2	2
Pm2o3	Pm2	3
Zn2o1	Zn2	1
Zn2o2	Zn2	2
Zn2o3	Zn2	3

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

Modulation code	Cosine coefficient	Sine coefficient
Pt1o1	0	0
Pt1o2	0.335(5)	0
Pt1o3	0	0
Pd1o1	0	0
Pd1o2	-0.335(5)	0
Pd1o3	0	0
Pm2o1	0	-0.420(4)
Pm2o2	-0.276(3)	0
Pm2o3	0	0.121(2)
Zn2o1	0	0.420(4)
Zn2o2	0.276(3)	0
Zn2o3	0	-0.121(2)

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

Modulation code	Atom site label	Displacement axis	Wave vector code
Pt1x1	Pt1	x	1
Pt1y1	Pt1	y	1
Pt1z1	Pt1	z	1
Pt1x2	Pt1	x	2
Pt1y2	Pt1	y	2
Pt1z2	Pt1	z	2
Pt1x3	Pt1	x	3
Pt1y3	Pt1	y	3
Pt1z3	Pt1	z	3
Pd1x1	Pd1	x	1
Pd1y1	Pd1	y	1
Pd1z1	Pd1	z	1
Pd1x2	Pd1	x	2
Pd1y2	Pd1	y	2
Pd1z2	Pd1	z	2
Pd1x3	Pd1	x	3
Pd1y3	Pd1	y	3
Pd1z3	Pd1	z	3
Pm2x1	Pm2	x	1
Pm2y1	Pm2	y	1
Pm2z1	Pm2	z	1
Pm2x2	Pm2	x	2
Pm2y2	Pm2	y	2
Pm2z2	Pm2	z	2
Pm2x3	Pm2	x	3
Pm2y3	Pm2	y	3
Pm2z3	Pm2	z	3
Zn2x1	Zn2	x	1
Zn2y1	Zn2	y	1
Zn2z1	Zn2	z	1
Zn2x2	Zn2	x	2
Zn2y2	Zn2	y	2
Zn2z2	Zn2	z	2
Zn2x3	Zn2	x	3
Zn2y3	Zn2	y	3
Zn2z3	Zn2	z	3
Zn1x1	Zn1	x	1
Zn1y1	Zn1	y	1
Zn1z1	Zn1	z	1
Zn1x2	Zn1	x	2
Zn1y2	Zn1	y	2
Zn1z2	Zn1	z	2
Zn1x3	Zn1	x	3
Zn1y3	Zn1	y	3
Zn1z3	Zn1	z	3
Zn3x1	Zn3	x	1
Zn3y1	Zn3	y	1
Zn3z1	Zn3	z	1
Zn3x2	Zn3	x	2
Zn3y2	Zn3	y	2
Zn3z2	Zn3	z	2
Zn3x3	Zn3	x	3
Zn3y3	Zn3	y	3
Zn3z3	Zn3	z	3

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

Modulation code	Cosine coefficient	Sine coefficient
Pt1x1	0	0
Pt1y1	0	0.02462(10)
Pt1z1	0	0
Pt1x2	0	0.00319(17)
Pt1y2	0	0
Pt1z2	0	0
Pt1x3	0	0
Pt1y3	0	0.00128(8)
Pt1z3	0	0
Pd1x1	0	0
Pd1y1	0	0.02462(10)
Pd1z1	0	0
Pd1x2	0	0.00319(17)
Pd1y2	0	0
Pd1z2	0	0
Pd1x3	0	0
Pd1y3	0	0.00128(8)
Pd1z3	0	0
Pm2x1	-0.0673(2)	0
Pm2y1	0	-0.01914(8)
Pm2z1	0	0.00348(5)
Pm2x2	0	-0.01341(16)
Pm2y2	0.00522(7)	0
Pm2z2	-0.00311(5)	0
Pm2x3	0.00616(17)	0
Pm2y3	0	0.00480(7)
Pm2z3	0	-0.00145(5)
Zn2x1	-0.0673(2)	0
Zn2y1	0	-0.01914(8)
Zn2z1	0	0.00348(5)
Zn2x2	0	-0.01341(16)
Zn2y2	0.00522(7)	0
Zn2z2	-0.00311(5)	0
Zn2x3	0.00616(17)	0
Zn2y3	0	0.00480(7)
Zn2z3	0	-0.00145(5)
Zn1x1	0	0
Zn1y1	0	0.05153(13)
Zn1z1	0	0
Zn1x2	0	0.0128(3)
Zn1y2	0	0
Zn1z2	0.00838(9)	0
Zn1x3	0	0
Zn1y3	0	0.00324(15)
Zn1z3	0	0
Zn3x1	0	0
Zn3y1	0	0.05653(14)
Zn3z1	0	0
Zn3x2	0	-0.0378(5)
Zn3y2	0	0
Zn3z2	0	0
Zn3x3	0	0
Zn3y3	0	0.00185(13)
Zn3z3	0	0

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

Modulation code	Atom site label	Tensor element	Wave vector code
Pt1U111	Pt1	U11	1
Pt1U221	Pt1	U22	1
Pt1U331	Pt1	U33	1
Pt1U121	Pt1	U12	1
Pt1U131	Pt1	U13	1
Pt1U231	Pt1	U23	1
Pt1U112	Pt1	U11	2
Pt1U222	Pt1	U22	2
Pt1U332	Pt1	U33	2
Pt1U122	Pt1	U12	2
Pt1U132	Pt1	U13	2
Pt1U232	Pt1	U23	2
Pt1U113	Pt1	U11	3
Pt1U223	Pt1	U22	3
Pt1U333	Pt1	U33	3
Pt1U123	Pt1	U12	3
Pt1U133	Pt1	U13	3
Pt1U233	Pt1	U23	3
Pd1U111	Pd1	U11	1
Pd1U221	Pd1	U22	1
Pd1U331	Pd1	U33	1
Pd1U121	Pd1	U12	1
Pd1U131	Pd1	U13	1
Pd1U231	Pd1	U23	1
Pd1U112	Pd1	U11	2
Pd1U222	Pd1	U22	2
Pd1U332	Pd1	U33	2
Pd1U122	Pd1	U12	2
Pd1U132	Pd1	U13	2
Pd1U232	Pd1	U23	2
Pd1U113	Pd1	U11	3
Pd1U223	Pd1	U22	3
Pd1U333	Pd1	U33	3
Pd1U123	Pd1	U12	3
Pd1U133	Pd1	U13	3
Pd1U233	Pd1	U23	3
Pm2U111	Pm2	U11	1
Pm2U221	Pm2	U22	1
Pm2U331	Pm2	U33	1
Pm2U121	Pm2	U12	1
Pm2U131	Pm2	U13	1
Pm2U231	Pm2	U23	1
Pm2U112	Pm2	U11	2
Pm2U222	Pm2	U22	2
Pm2U332	Pm2	U33	2
Pm2U122	Pm2	U12	2
Pm2U132	Pm2	U13	2
Pm2U232	Pm2	U23	2
Pm2U113	Pm2	U11	3
Pm2U223	Pm2	U22	3
Pm2U333	Pm2	U33	3
Pm2U123	Pm2	U12	3
Pm2U133	Pm2	U13	3
Pm2U233	Pm2	U23	3
Zn2U111	Zn2	U11	1
Zn2U221	Zn2	U22	1
Zn2U331	Zn2	U33	1
Zn2U121	Zn2	U12	1
Zn2U131	Zn2	U13	1
Zn2U231	Zn2	U23	1
Zn2U112	Zn2	U11	2
Zn2U222	Zn2	U22	2
Zn2U332	Zn2	U33	2
Zn2U122	Zn2	U12	2
Zn2U132	Zn2	U13	2
Zn2U232	Zn2	U23	2
Zn2U113	Zn2	U11	3
Zn2U223	Zn2	U22	3
Zn2U333	Zn2	U33	3
Zn2U123	Zn2	U12	3
Zn2U133	Zn2	U13	3
Zn2U233	Zn2	U23	3
Zn1U111	Zn1	U11	1
Zn1U221	Zn1	U22	1
Zn1U331	Zn1	U33	1
Zn1U121	Zn1	U12	1
Zn1U131	Zn1	U13	1
Zn1U231	Zn1	U23	1
Zn1U112	Zn1	U11	2
Zn1U222	Zn1	U22	2
Zn1U332	Zn1	U33	2
Zn1U122	Zn1	U12	2
Zn1U132	Zn1	U13	2
Zn1U232	Zn1	U23	2
Zn1U113	Zn1	U11	3
Zn1U223	Zn1	U22	3
Zn1U333	Zn1	U33	3
Zn1U123	Zn1	U12	3
Zn1U133	Zn1	U13	3
Zn1U233	Zn1	U23	3
Zn3U111	Zn3	U11	1
Zn3U221	Zn3	U22	1
Zn3U331	Zn3	U33	1
Zn3U121	Zn3	U12	1
Zn3U131	Zn3	U13	1
Zn3U231	Zn3	U23	1
Zn3U112	Zn3	U11	2
Zn3U222	Zn3	U22	2
Zn3U332	Zn3	U33	2
Zn3U122	Zn3	U12	2
Zn3U132	Zn3	U13	2
Zn3U232	Zn3	U23	2
Zn3U113	Zn3	U11	3
Zn3U223	Zn3	U22	3
Zn3U333	Zn3	U33	3
Zn3U123	Zn3	U12	3
Zn3U133	Zn3	U13	3
Zn3U233	Zn3	U23	3

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

Modulation code	Cosine coefficient	Sine coefficient
Pt1U111	0	0
Pt1U221	0	0
Pt1U331	0	0
Pt1U121	0.0012(2)	0
Pt1U131	0	0
Pt1U231	0	0
Pt1U112	-0.0014(5)	0
Pt1U222	-0.0007(4)	0
Pt1U332	0.0000(4)	0
Pt1U122	0	0
Pt1U132	0	0
Pt1U232	0	0
Pt1U113	0	0
Pt1U223	0	0
Pt1U333	0	0
Pt1U123	0.0005(3)	0
Pt1U133	0	0
Pt1U233	0	0
Pd1U111	0	0
Pd1U221	0	0
Pd1U331	0	0
Pd1U121	0.0012(2)	0
Pd1U131	0	0
Pd1U231	0	0
Pd1U112	-0.0014(5)	0
Pd1U222	-0.0007(4)	0
Pd1U332	0.0000(4)	0
Pd1U122	0	0
Pd1U132	0	0
Pd1U232	0	0
Pd1U113	0	0
Pd1U223	0	0
Pd1U333	0	0
Pd1U123	0.0005(3)	0
Pd1U133	0	0
Pd1U233	0	0
Pm2U111	0	0.0075(5)
Pm2U221	0	0.0025(4)
Pm2U331	0	0.0013(4)
Pm2U121	-0.0018(3)	0
Pm2U131	0.0027(3)	0
Pm2U231	0	-0.0021(3)
Pm2U112	-0.0012(5)	0
Pm2U222	0.0035(4)	0
Pm2U332	0.0000(4)	0
Pm2U122	0	-0.0009(3)
Pm2U132	0	0.0015(3)
Pm2U232	-0.0012(3)	0
Pm2U113	0	0.0012(5)
Pm2U223	0	0.0013(4)
Pm2U333	0	-0.0013(4)
Pm2U123	0.0012(3)	0
Pm2U133	0.0001(3)	0
Pm2U233	0	-0.0006(3)
Zn2U111	0	0.0075(5)
Zn2U221	0	0.0025(4)
Zn2U331	0	0.0013(4)
Zn2U121	-0.0018(3)	0
Zn2U131	0.0027(3)	0
Zn2U231	0	-0.0021(3)
Zn2U112	-0.0012(5)	0
Zn2U222	0.0035(4)	0
Zn2U332	0.0000(4)	0
Zn2U122	0	-0.0009(3)
Zn2U132	0	0.0015(3)
Zn2U232	-0.0012(3)	0
Zn2U113	0	0.0012(5)
Zn2U223	0	0.0013(4)
Zn2U333	0	-0.0013(4)
Zn2U123	0.0012(3)	0
Zn2U133	0.0001(3)	0
Zn2U233	0	-0.0006(3)
Zn1U111	0	0
Zn1U221	0	0
Zn1U331	0	0
Zn1U121	0.0054(5)	0
Zn1U131	0	0
Zn1U231	0	-0.0063(5)
Zn1U112	0.0012(6)	0
Zn1U222	0.0032(7)	0
Zn1U332	-0.0028(6)	0
Zn1U122	0	0
Zn1U132	0	0.0039(5)
Zn1U232	0	0
Zn1U113	0	0
Zn1U223	0	0
Zn1U333	0	0
Zn1U123	0.0052(6)	0
Zn1U133	0	0
Zn1U233	0	0.0043(6)
Zn3U111	0	0
Zn3U221	0	0
Zn3U331	0	0
Zn3U121	-0.0087(6)	0
Zn3U131	0	0
Zn3U231	0	0
Zn3U112	0.0080(8)	0
Zn3U222	0.0041(6)	0
Zn3U332	-0.0029(6)	0
Zn3U122	0	0
Zn3U132	0	0
Zn3U232	0	0
Zn3U113	0	0
Zn3U223	0	0
Zn3U333	0	0
Zn3U123	0.0007(5)	0
Zn3U133	0	0
Zn3U233	0	0

Structural Impact of Platinum on the Incommensurably Modulated γ-Brass Related Composite Structure Pd₁₅Zn₅₄

Jana, Partha Pratim; Lidin, Sven

Inorganic Chemistry 51 9893-9901 (2012)

https://doi.org/10.1021/ic301326p

Download CIF

Open in JSmol

II

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Structural Impact of Platinum on the Incommensurably Modulated γ-Brass Related Composite Structure Pd15Zn54

Jana, Partha Pratim; Lidin, Sven

Inorganic Chemistry 51 9893-9901 (2012)

https://doi.org/10.1021/ic301326p

Download CIF

Open in JSmol

II

Chemical data

Crystallographic data and experimental details

Refinement details

Structural Information

Structural Impact of Platinum on the Incommensurably Modulated γ-Brass Related Composite Structure Pd₁₅Zn₅₄