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An Incommensurately Modulated Structure of η'-Phase of Cu3+xSi Determined by Quantitative Electron Diffraction Tomography

Authors:

Palatinus, Lukas; Klementova, Mariana; Drinek, Vladislav; Petricek, Vaclav

Journal:

Inorganic Chemistry 50 3743-3751 (2011)

DOI:

https://dx.doi.org/10.1021/ic200102z

B-IncStrDB ID: of2DmU3mp9G Entry date: 2021-12-21 Last revision: 2022-02-12

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Chemical data

Structural Formula Sum: Cu6.626 Ge1 Si1 [ Help ]

Formula weight: 524.3 Da [ Help ]

Crystallographic data and experimental details

Crystal system: trigonal [ Help ]

Space group name (H-M): P -3 1 m [ Help ]

Space group name (Hall): -P 3;-2 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -y,-x,-z
5 -x+y,y,-z
6 x,x-y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 y,x,z
11 x-y,-y,z
12 -x,-x+y,z

a: 16.4336 Å [ Help ]

b: 16.4336 Å [ Help ]

c: 22.2284 Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 120 ° [ Help ]

Volume: 5198.813 Å3 [ Help ]

Z: 48 [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 0 mm-1 [ Help ]

Refinement details

Refinement remarks: Tables with modulated positions of individual atoms as function of the modulation phase are available in the supporting information. [ 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
Cu1 Cu 0 0 0.333171 Uiso 0.0253 2 1 d . . .
Cu2 Cu 0.25011 0 0.334318 Uiso 0.0253 6 1 d . . .
Cu3 Cu 0.666667 0.333333 0.378308 Uiso 0.0253 4 1 d . . .
Cu4 Cu 0.248657 0 -0.000352 Uiso 0.0253 6 1 d . . .
Cu5 Cu 0 0 0 Uiso 0.0253 1 1 d . . .
Cu6 Cu 0.418373 0.08899 0.044374 Uiso 0.0253 12 1 d . . .
Cu7 Cu 0.489811 0.244718 0.219169 Uiso 0.0253 12 1 d . . .
Cu8 Cu 0.243058 0 0.447464 Uiso 0.0253 6 1 d . . .
Cu9 Cu 0.424192 0.087655 0.289583 Uiso 0.0253 12 1 d . . .
Cu10 Cu 0.666667 0.333333 0.062011 Uiso 0.0253 4 1 d . . .
Cu11 Cu 0.608103 0.215346 0.279012 Uiso 0.0253 12 1 d . . .
Cu12 Cu 0.32219 0.162002 0.280357 Uiso 0.0253 12 1 d . . .
Cu13 Cu 0.509013 0 0.449433 Uiso 0.0253 6 1 d . . .
Cu14 Cu 0.757182 0 0.11567 Uiso 0.0253 6 1 d . . .
Cu15 Cu 0.744047 0 0.334042 Uiso 0.0253 6 1 d . . .
Cu16 Cu 0.38176 0.38176 0.058 Uiso 0.0253 6 1 d . . .
Cu17 Cu 0.563387 0.155446 0.383218 Uiso 0.0253 12 1 d . . .
Cu18 Cu 0.596138 0.155284 0.05802 Uiso 0.0253 12 1 d . . .
Cu19 Cu 0.491388 -0.000057 0.113798 Uiso 0.0253 6 1 d . . .
Cu20 Cu 0.672846 0.088488 0.394624 Uiso 0.0253 12 1 d . . .
Cu21 Cu 0.5 0 0 Uiso 0.0253 3 1 d . . .
Cu22 Cu 0.789248 0.150886 0.056136 Uiso 0.0253 12 1 d . . .
Cu23 Cu 0.662381 0.087157 0.271972 Uiso 0.0253 12 1 d . . .
Cu24 Cu 0.497443 0.251187 0.33387 Uiso 0.0253 12 1 d . . .
Cu25 Cu 0 0 0.217586 Uiso 0.0253 2 1 d . . .
Cu26 Cu 0.506726 0 0.333164 Uiso 0.0253 6 1 d . . .
Cu27 Cu 0.504767 0.244834 0.116942 Uiso 0.0253 12 1 d . . .
Cu28 Cu 0.50866 0.25433 0 Uiso 0.0253 6 1 d . . .
Cu29 Cu 0.365017 0.149928 0.385542 Uiso 0.0253 12 1 d . . .
Cu30 Cu 0.174524 0.089073 0.374382 Uiso 0.0253 12 1 d . . .
Cu31 Cu 0.740448 0.24754 0.44711 Uiso 0.0253 12 1 d . . .
Cu32 Cu 0.169442 0.082826 0.054615 Uiso 0.0253 12 1 d . . .
Cu33 Cu 0.38748 0 0.387659 Uiso 0.0253 6 1 d . . .
Cu34 Cu 0.497148 0 0.217808 Uiso 0.0253 6 1 d . . .
Cu35 Cu 0.743559 0 0.212844 Uiso 0.0253 6 1 d . . .
Cu36 Cu 0.751528 0 0.455091 Uiso 0.0253 6 1 d . . .
Cu37 Cu 0.258169 0 0.218636 Uiso 0.0253 6 1 d . . .
Cu38 Cu 0.251815 0 0.117324 Uiso 0.0253 6 1 d . . .
Cu39 Cu 0 0 0.111111 Uiso 0.0253 2 1 d . . .
Cu40 Cu 0 0 0.444444 Uiso 0.0253 2 1 d . . .
Cu41 Cu 0.8495 0 0.27777 Uiso 0.0253 6 1 d . . .
Cu42 Cu 0.85938 0.85938 0.2805 Uiso 0.0253 6 1 d . . .
Si1 Si 0.666667 0.333333 0.5 Uiso 0.0253 2 0.5 d . . .
Si2 Si 0.666667 0.333333 0.181976 Uiso 0.0253 4 0.5 d . . .
Si3 Si 0.419396 0.085553 0.16701 Uiso 0.0253 12 0.5 d . . .
Si4 Si 0.420184 0.086704 0.484051 Uiso 0.0253 12 0.5 d . . .
Si5 Si 0.664656 0.086741 0.151297 Uiso 0.0253 12 0.5 d . . .
Si6 Si 0.168749 0.084364 0.5 Uiso 0.0253 6 0.5 d . . .
Si7 Si 0.171111 0.084955 0.176012 Uiso 0.0253 12 0.5 d . . .
Si8 Si 0.333641 0.166623 0.158779 Uiso 0.0253 12 0.5 d . . .
Si9 Si 0.338245 0.169399 0.5 Uiso 0.0253 6 0.5 d . . .
Si10 Si 0.59 0.162 0.1666 Uiso 0.038 12 0.5 d . . .
Si11 Si 0.164535 0.582268 0.5 Uiso 0.0253 6 0.5 d . . .
Ge1 Ge 0.666667 0.333333 0.5 Uiso 0.0253 2 0.5 d . . .
Ge2 Ge 0.666667 0.333333 0.181976 Uiso 0.0253 4 0.5 d . . .
Ge3 Ge 0.419396 0.085553 0.16701 Uiso 0.0253 12 0.5 d . . .
Ge4 Ge 0.420184 0.086704 0.484051 Uiso 0.0253 12 0.5 d . . .
Ge5 Ge 0.664656 0.086741 0.151297 Uiso 0.0253 12 0.5 d . . .
Ge6 Ge 0.168749 0.084364 0.5 Uiso 0.0253 6 0.5 d . . .
Ge7 Ge 0.171111 0.084955 0.176012 Uiso 0.0253 12 0.5 d . . .
Ge8 Ge 0.333641 0.166623 0.158779 Uiso 0.0253 12 0.5 d . . .
Ge9 Ge 0.338245 0.169399 0.5 Uiso 0.0253 6 0.5 d . . .
Ge10 Ge 0.59 0.162 0.1666 Uiso 0.0253 12 0.5 d . . .
Ge11 Ge 0.164535 0.582268 0.5 Uiso 0.0253 6 0.5 d . . .