B-IncStrDB

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

Authors:

Jana, Partha P.; Lidin, Sven

Journal:

Inorganic Chemistry 51 9893-9901 (2012)

DOI:

https://doi.org/10.1021/ic301326p

B-IncStrDB ID: 10502EWKce4 Entry date: 2015-02-19 Last revision: 2024-01-02

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III

Chemical data

Structural Formula Sum: Ho3.736 Pd1.992 Pt2.008 Zn26.772 [ Help ]

Formula weight: 2970.2 Da [ 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: 4.2881(13) Å [ Help ]

b: 9.14(4) Å [ Help ]

c: 12.926(7) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 506.6(4) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

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

Wave vector id	q_x	q_y	q_z
1	0.627	0	0

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 measurement temperature: 293 K [ Help ]

μ: 60.856 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Refinement details

Total nb. of reflections: 1161 [ Help ]

Nb. of observed reflections: 991 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.044 [ Help ]

wR(obs): 0.0992 [ Help ]

R(all): 0.0513 [ Help ]

wR(all): 0.1011 [ Help ]

S(all): 2.27 [ Help ]

S(obs): 2.43 [ Help ]

Nb. of reflections: 1161 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 48 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0296 [ Help ]

Δ/σ(mean): 0.0065 [ Help ]

Δρ(max): 4.27 e_Å^-3 [ Help ]

Δρ(min): -4.27 e_Å^-3 [ Help ]

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

Extinction coefficient: 85(12) [ 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	0.0096(2)	4	0.502(7)	d	?	?	?	1
Pd1	Pd	0.5	0	0	Uani	0.0096(2)	4	0.498(7)	d	?	?	?	1
Ho2	Ho	0.5	0.15099(7)	0.17961(5)	Uani	0.0138(3)	16	0.233(4)	d	?	?	?	1
Zn2	Zn	0.5	0.15099(7)	0.17961(5)	Uani	0.0138(3)	16	0.767(4)	d	?	?	?	1
Zn1	Zn	0	0	0.12341(9)	Uani	0.0165(4)	8	1	d	?	?	?	1
Zn3	Zn	0.75	0.25	0	Uani	0.0155(4)	4	1	d	?	?	?	2

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

Atom site label	Atom site symbol	U11	U22	U33	U23
Pt1	Pt	0.009(4)	0.0116(4)	0.0082(4)	0
Pd1	Pd	0.009(4)	0.0116(4)	0.0082(4)	0
Ho2	Ho	0.0134(5)	0.016(5)	0.0119(4)	-0.003(2)
Zn2	Zn	0.0134(5)	0.016(5)	0.0119(4)	-0.003(2)
Zn1	Zn	0.009(6)	0.0216(7)	0.0189(6)	0
Zn3	Zn	0.0169(7)	0.0153(6)	0.0142(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
Ho2o1	Ho2	1
Ho2o2	Ho2	2
Ho2o3	Ho2	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	0.395(6)	0
Pt1o3	0	0
Pd1o1	0	0
Pd1o2	-0.395(6)	0
Pd1o3	0	0
Ho2o1	0	-0.407(4)
Ho2o2	-0.263(3)	0
Ho2o3	0	0.124(2)
Zn2o1	0	0.407(4)
Zn2o2	0.263(3)	0
Zn2o3	0	-0.124(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
Ho2x1	Ho2	x	1
Ho2y1	Ho2	y	1
Ho2z1	Ho2	z	1
Ho2x2	Ho2	x	2
Ho2y2	Ho2	y	2
Ho2z2	Ho2	z	2
Ho2x3	Ho2	x	3
Ho2y3	Ho2	y	3
Ho2z3	Ho2	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	0.02497(11)
Pt1z1	0	0
Pt1x2	0	0.0039(2)
Pt1y2	0	0
Pt1z2	0	0
Pt1x3	0	0
Pt1y3	0	0.00077(10)
Pt1z3	0	0
Pd1x1	0	0
Pd1y1	0	0.02497(11)
Pd1z1	0	0
Pd1x2	0	0.0039(2)
Pd1y2	0	0
Pd1z2	0	0
Pd1x3	0	0
Pd1y3	0	0.00077(10)
Pd1z3	0	0
Ho2x1	-0.0677(3)	0
Ho2y1	0	-0.0192(9)
Ho2z1	0	0.00344(6)
Ho2x2	0	-0.0131(2)
Ho2y2	0.00548(9)	0
Ho2z2	-0.00334(7)	0
Ho2x3	0.0065(2)	0
Ho2y3	0	0.00483(9)
Ho2z3	0	-0.0015(6)
Zn2x1	-0.0677(3)	0
Zn2y1	0	-0.0192(9)
Zn2z1	0	0.00344(6)
Zn2x2	0	-0.0131(2)
Zn2y2	0.00548(9)	0
Zn2z2	-0.00334(7)	0
Zn2x3	0.0065(2)	0
Zn2y3	0	0.00483(9)
Zn2z3	0	-0.0015(6)
Zn1x1	0	0
Zn1y1	0	0.05187(17)
Zn1z1	0	0
Zn1x2	0	0.0129(4)
Zn1y2	0	0
Zn1z2	0.00867(11)	0
Zn1x3	0	0
Zn1y3	0	0.0032(2)
Zn1z3	0	0
Zn3x1	0	0
Zn3y1	0	0.0567(18)
Zn3z1	0	0
Zn3x2	0	-0.0385(7)
Zn3y2	0	0
Zn3z2	0	0
Zn3x3	0	0
Zn3y3	0	0.00184(18)
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
Ho2U111	Ho2	U11	1
Ho2U221	Ho2	U22	1
Ho2U331	Ho2	U33	1
Ho2U121	Ho2	U12	1
Ho2U131	Ho2	U13	1
Ho2U231	Ho2	U23	1
Ho2U112	Ho2	U11	2
Ho2U222	Ho2	U22	2
Ho2U332	Ho2	U33	2
Ho2U122	Ho2	U12	2
Ho2U132	Ho2	U13	2
Ho2U232	Ho2	U23	2
Ho2U113	Ho2	U11	3
Ho2U223	Ho2	U22	3
Ho2U333	Ho2	U33	3
Ho2U123	Ho2	U12	3
Ho2U133	Ho2	U13	3
Ho2U233	Ho2	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	0.0005(3)	0
Pt1U131	0	0
Pt1U231	0	0
Pt1U112	-0.002(6)	0
Pt1U222	-0.0014(5)	0
Pt1U332	0.0002(5)	0
Pt1U122	0	0
Pt1U132	0	0
Pt1U232	0	0
Pt1U113	0	0
Pt1U223	0	0
Pt1U333	0	0
Pt1U123	0.0011(4)	0
Pt1U133	0	0
Pt1U233	0	0
Pd1U111	0	0
Pd1U221	0	0
Pd1U331	0	0
Pd1U121	0.0005(3)	0
Pd1U131	0	0
Pd1U231	0	0
Pd1U112	-0.002(6)	0
Pd1U222	-0.0014(5)	0
Pd1U332	0.0002(5)	0
Pd1U122	0	0
Pd1U132	0	0
Pd1U232	0	0
Pd1U113	0	0
Pd1U223	0	0
Pd1U333	0	0
Pd1U123	0.0011(4)	0
Pd1U133	0	0
Pd1U233	0	0
Ho2U111	0	0.0066(6)
Ho2U221	0	0.0019(5)
Ho2U331	0	0.0015(4)
Ho2U121	-0.0009(4)	0
Ho2U131	0.0024(4)	0
Ho2U231	0	-0.0017(3)
Ho2U112	0.0003(7)	0
Ho2U222	0.0046(6)	0
Ho2U332	-0.0006(5)	0
Ho2U122	0	0.0001(4)
Ho2U132	0	0.0009(3)
Ho2U232	-0.0009(4)	0
Ho2U113	0	0.0019(6)
Ho2U223	0	0.0022(5)
Ho2U333	0	-0.0018(4)
Ho2U123	0.0009(4)	0
Ho2U133	0.001(4)	0
Ho2U233	0	-0.0006(4)
Zn2U111	0	0.0066(6)
Zn2U221	0	0.0019(5)
Zn2U331	0	0.0015(4)
Zn2U121	-0.0009(4)	0
Zn2U131	0.0024(4)	0
Zn2U231	0	-0.0017(3)
Zn2U112	0.0003(7)	0
Zn2U222	0.0046(6)	0
Zn2U332	-0.0006(5)	0
Zn2U122	0	0.0001(4)
Zn2U132	0	0.0009(3)
Zn2U232	-0.0009(4)	0
Zn2U113	0	0.0019(6)
Zn2U223	0	0.0022(5)
Zn2U333	0	-0.0018(4)
Zn2U123	0.0009(4)	0
Zn2U133	0.001(4)	0
Zn2U233	0	-0.0006(4)
Zn1U111	0	0
Zn1U221	0	0
Zn1U331	0	0
Zn1U121	0.0051(7)	0
Zn1U131	0	0
Zn1U231	0	-0.0063(6)
Zn1U112	0.0019(8)	0
Zn1U222	0.0022(9)	0
Zn1U332	-0.003(7)	0
Zn1U122	0	0
Zn1U132	0	0.004(6)
Zn1U232	0	0
Zn1U113	0	0
Zn1U223	0	0
Zn1U333	0	0
Zn1U123	0.0051(8)	0
Zn1U133	0	0
Zn1U233	0	0.0043(8)
Zn3U111	0	0
Zn3U221	0	0
Zn3U331	0	0
Zn3U121	-0.008(8)	0
Zn3U131	0	0
Zn3U231	0	0
Zn3U112	0.0068(10)	0
Zn3U222	0.0063(8)	0
Zn3U332	-0.0035(7)	0
Zn3U122	0	0
Zn3U132	0	0
Zn3U232	0	0
Zn3U113	0	0
Zn3U223	0	0
Zn3U333	0	0
Zn3U123	0.001(8)	0
Zn3U133	0	0
Zn3U233	0	0

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