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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: 10322EYY4dO Entry date: 2015-02-19 Last revision: 2021-12-30

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Chemical data

Structural Formula Sum: Nd3.626 Pd2.861 Pt1.139 Zn26.89 [ Help ]

Formula weight: 2807.7 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Fmmm(α00)0s0 [ Help ]

a: 4.2652(6) Å [ Help ]

b: 9.1319(12) Å [ Help ]

c: 12.928(15) Å [ Help ]

α: 90.0 ° [ Help ]

β: 90.0 ° [ Help ]

γ: 90.0 ° [ Help ]

Volume: 503.54(11) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Number of subsystems: 2 [ Help ]

Z: 1 [ Help ]

Cell measurement temperature: 293.0 K [ Help ]

μ: 50.788 mm-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Symmetry operations of the superspace group: [ 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

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.629 0.0 0.0

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

Refinement details

Total nb. of reflections: 1156 [ Help ]

Nb. of observed reflections: 848 [ Help ]

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

Refinement based on: Fsqd [ Help ]

R(obs): 0.0319 [ Help ]

wR(obs): 0.0938 [ Help ]

R(all): 0.0527 [ Help ]

wR(all): 0.1043 [ Help ]

S(all): 1.36 [ Help ]

S(obs): 1.45 [ Help ]

Nb. of reflections: 1156 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 48 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(I)+0.0016I2) [ Help ]

Δ/σ(max): 0.0454 [ Help ]

Δ/σ(mean): 0.0074 [ Help ]

Δρ(max): 3.14 e_Å-3 [ Help ]

Δρ(min): -3.03 e_Å-3 [ Help ]

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

Extinction coefficient: 128.0(16) [ Help ]

Structural Information

Average Structure: [ 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
Pd1 Pd 0.5 0.0 0.0 Uani 0.0096(2) 4 0.715(7) d ? ? ? 1
Pt1 Pt 0.5 0.0 0.0 Uani 0.0096(2) 4 0.285(7) d ? ? ? 1
Nd1 Nd 0.5 0.1512(6) 0.17947(5) Uani 0.0136(2) 16 0.227(4) d ? ? ? 1
Zn1 Zn 0.5 0.1512(6) 0.17947(5) Uani 0.0136(2) 16 0.773(4) d ? ? ? 1
Zn2 Zn 0.0 0.0 0.12349(8) Uani 0.0158(3) 8 1.0 d ? ? ? 1
Zn3 Zn 0.75 0.25 0.0 Uani 0.0156(3) 4 1.0 d ? ? ? 2

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Pd1 Pd 0.0106(4) 0.0099(4) 0.0082(4) 0.0 0.0 0.0
Pt1 Pt 0.0106(4) 0.0099(4) 0.0082(4) 0.0 0.0 0.0
Nd1 Nd 0.0156(4) 0.0138(4) 0.0114(4) 0.0 0.0 -0.0033(2)
Zn1 Zn 0.0156(4) 0.0138(4) 0.0114(4) 0.0 0.0 -0.0033(2)
Zn2 Zn 0.0106(5) 0.0185(6) 0.0183(6) 0.0 0.0 0.0
Zn3 Zn 0.0185(6) 0.0135(5) 0.0147(6) 0.0 0.0 0.0

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

Wave vector code q_1
1 1.0
2 2.0
3 3.0

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Pd1o1 Pd1 1
Pd1o2 Pd1 2
Pd1o3 Pd1 3
Pt1o1 Pt1 1
Pt1o2 Pt1 2
Pt1o3 Pt1 3
Nd1o1 Nd1 1
Nd1o2 Nd1 2
Nd1o3 Nd1 3
Zn1o1 Zn1 1
Zn1o2 Zn1 2
Zn1o3 Zn1 3

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Pd1o1 0.0 0.0
Pd1o2 -0.293(5) 0.0
Pd1o3 0.0 0.0
Pt1o1 0.0 0.0
Pt1o2 0.293(5) 0.0
Pt1o3 0.0 0.0
Nd1o1 0.0 -0.381(4)
Nd1o2 -0.246(3) 0.0
Nd1o3 0.0 0.103(3)
Zn1o1 0.0 0.381(4)
Zn1o2 0.246(3) 0.0
Zn1o3 0.0 -0.103(3)

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
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
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
Nd1x1 Nd1 x 1
Nd1y1 Nd1 y 1
Nd1z1 Nd1 z 1
Nd1x2 Nd1 x 2
Nd1y2 Nd1 y 2
Nd1z2 Nd1 z 2
Nd1x3 Nd1 x 3
Nd1y3 Nd1 y 3
Nd1z3 Nd1 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
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
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: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Pd1x1 0.0 0.0
Pd1y1 0.0 0.02422(11)
Pd1z1 0.0 0.0
Pd1x2 0.0 0.0035(2)
Pd1y2 0.0 0.0
Pd1z2 0.0 0.0
Pd1x3 0.0 0.0
Pd1y3 0.0 0.00149(10)
Pd1z3 0.0 0.0
Pt1x1 0.0 0.0
Pt1y1 0.0 0.02422(11)
Pt1z1 0.0 0.0
Pt1x2 0.0 0.0035(2)
Pt1y2 0.0 0.0
Pt1z2 0.0 0.0
Pt1x3 0.0 0.0
Pt1y3 0.0 0.00149(10)
Pt1z3 0.0 0.0
Nd1x1 -0.0666(2) 0.0
Nd1y1 0.0 -0.01885(8)
Nd1z1 0.0 0.00347(6)
Nd1x2 0.0 -0.0138(2)
Nd1y2 0.00519(8) 0.0
Nd1z2 -0.00307(6) 0.0
Nd1x3 0.0062(2) 0.0
Nd1y3 0.0 0.00525(8)
Nd1z3 0.0 -0.00151(7)
Zn1x1 -0.0666(2) 0.0
Zn1y1 0.0 -0.01885(8)
Zn1z1 0.0 0.00347(6)
Zn1x2 0.0 -0.0138(2)
Zn1y2 0.00519(8) 0.0
Zn1z2 -0.00307(6) 0.0
Zn1x3 0.0062(2) 0.0
Zn1y3 0.0 0.00525(8)
Zn1z3 0.0 -0.00151(7)
Zn2x1 0.0 0.0
Zn2y1 0.0 0.05131(15)
Zn2z1 0.0 0.0
Zn2x2 0.0 0.0131(3)
Zn2y2 0.0 0.0
Zn2z2 0.00851(10) 0.0
Zn2x3 0.0 0.0
Zn2y3 0.0 0.004(18)
Zn2z3 0.0 0.0
Zn3x1 0.0 0.0
Zn3y1 0.0 0.05665(15)
Zn3z1 0.0 0.0
Zn3x2 0.0 -0.0388(6)
Zn3y2 0.0 0.0
Zn3z2 0.0 0.0
Zn3x3 0.0 0.0
Zn3y3 0.0 0.00178(15)
Zn3z3 0.0 0.0

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
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
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
Nd1U111 Nd1 U11 1
Nd1U221 Nd1 U22 1
Nd1U331 Nd1 U33 1
Nd1U121 Nd1 U12 1
Nd1U131 Nd1 U13 1
Nd1U231 Nd1 U23 1
Nd1U112 Nd1 U11 2
Nd1U222 Nd1 U22 2
Nd1U332 Nd1 U33 2
Nd1U122 Nd1 U12 2
Nd1U132 Nd1 U13 2
Nd1U232 Nd1 U23 2
Nd1U113 Nd1 U11 3
Nd1U223 Nd1 U22 3
Nd1U333 Nd1 U33 3
Nd1U123 Nd1 U12 3
Nd1U133 Nd1 U13 3
Nd1U233 Nd1 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
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
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: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Pd1U111 0.0 0.0
Pd1U221 0.0 0.0
Pd1U331 0.0 0.0
Pd1U121 0.0006(3) 0.0
Pd1U131 0.0 0.0
Pd1U231 0.0 0.0
Pd1U112 -0.0013(6) 0.0
Pd1U222 -0.0004(5) 0.0
Pd1U332 0.0007(5) 0.0
Pd1U122 0.0 0.0
Pd1U132 0.0 0.0
Pd1U232 0.0 0.0
Pd1U113 0.0 0.0
Pd1U223 0.0 0.0
Pd1U333 0.0 0.0
Pd1U123 0.0014(4) 0.0
Pd1U133 0.0 0.0
Pd1U233 0.0 0.0
Pt1U111 0.0 0.0
Pt1U221 0.0 0.0
Pt1U331 0.0 0.0
Pt1U121 0.0006(3) 0.0
Pt1U131 0.0 0.0
Pt1U231 0.0 0.0
Pt1U112 -0.0013(6) 0.0
Pt1U222 -0.0004(5) 0.0
Pt1U332 0.0007(5) 0.0
Pt1U122 0.0 0.0
Pt1U132 0.0 0.0
Pt1U232 0.0 0.0
Pt1U113 0.0 0.0
Pt1U223 0.0 0.0
Pt1U333 0.0 0.0
Pt1U123 0.0014(4) 0.0
Pt1U133 0.0 0.0
Pt1U233 0.0 0.0
Nd1U111 0.0 0.0077(5)
Nd1U221 0.0 0.0018(4)
Nd1U331 0.0 0.0011(4)
Nd1U121 -0.0016(3) 0.0
Nd1U131 0.0028(3) 0.0
Nd1U231 0.0 -0.0021(3)
Nd1U112 -0.0013(6) 0.0
Nd1U222 0.0039(4) 0.0
Nd1U332 -0.0007(5) 0.0
Nd1U122 0.0 -0.0005(3)
Nd1U132 0.0 0.0013(3)
Nd1U232 -0.0006(3) 0.0
Nd1U113 0.0 0.0013(6)
Nd1U223 0.0 0.0017(4)
Nd1U333 0.0 -0.0015(5)
Nd1U123 0.0014(4) 0.0
Nd1U133 0.0005(4) 0.0
Nd1U233 0.0 -0.0006(4)
Zn1U111 0.0 0.0077(5)
Zn1U221 0.0 0.0018(4)
Zn1U331 0.0 0.0011(4)
Zn1U121 -0.0016(3) 0.0
Zn1U131 0.0028(3) 0.0
Zn1U231 0.0 -0.0021(3)
Zn1U112 -0.0013(6) 0.0
Zn1U222 0.0039(4) 0.0
Zn1U332 -0.0007(5) 0.0
Zn1U122 0.0 -0.0005(3)
Zn1U132 0.0 0.0013(3)
Zn1U232 -0.0006(3) 0.0
Zn1U113 0.0 0.0013(6)
Zn1U223 0.0 0.0017(4)
Zn1U333 0.0 -0.0015(5)
Zn1U123 0.0014(4) 0.0
Zn1U133 0.0005(4) 0.0
Zn1U233 0.0 -0.0006(4)
Zn2U111 0.0 0.0
Zn2U221 0.0 0.0
Zn2U331 0.0 0.0
Zn2U121 0.0052(6) 0.0
Zn2U131 0.0 0.0
Zn2U231 0.0 -0.007(6)
Zn2U112 0.0015(7) 0.0
Zn2U222 0.0007(8) 0.0
Zn2U332 -0.0039(8) 0.0
Zn2U122 0.0 0.0
Zn2U132 0.0 0.004(5)
Zn2U232 0.0 0.0
Zn2U113 0.0 0.0
Zn2U223 0.0 0.0
Zn2U333 0.0 0.0
Zn2U123 0.0052(7) 0.0
Zn2U133 0.0 0.0
Zn2U233 0.0 0.0044(7)
Zn3U111 0.0 0.0
Zn3U221 0.0 0.0
Zn3U331 0.0 0.0
Zn3U121 -0.0099(7) 0.0
Zn3U131 0.0 0.0
Zn3U231 0.0 0.0
Zn3U112 0.0093(9) 0.0
Zn3U222 0.0045(7) 0.0
Zn3U332 -0.0031(7) 0.0
Zn3U122 0.0 0.0
Zn3U132 0.0 0.0
Zn3U232 0.0 0.0
Zn3U113 0.0 0.0
Zn3U223 0.0 0.0
Zn3U333 0.0 0.0
Zn3U123 0.0001(6) 0.0
Zn3U133 0.0 0.0
Zn3U233 0.0 0.0