The composite structure of mixed τ-(Ag, Cu)xV2O5bronzes-Evidence for Τ dependant guest-species ordering and mobility
Authors:Hermes, Wilfred; Dolle, Mickael; Rozier, Patrick; Lidin, Sven
Journal:Journal of Solid State Chemistry 199 84-89 (2013)
DOI:https://doi.org/10.1016/j.jssc.2012.11.029
B-IncStrDB ID: 6852EKXSH3 Entry date: 2012-12-14 Last revision: 2022-01-02
I
Chemical data
Structural Formula Sum: Ag0.46 Cu0.46 O5 V2 [ Help ]
Formula weight: 260.7 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: X2(0β0)0 [ 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+1/2,x2+1/2,x3,x4 |
| 4 | -x1+1/2,x2+1/2,-x3,x4 |
| 5 | x1,x2,x3+1/2,x4+1/2 |
| 6 | -x1,x2,-x3+1/2,x4+1/2 |
| 7 | x1+1/2,x2+1/2,x3+1/2,x4+1/2 |
| 8 | -x1+1/2,x2+1/2,-x3+1/2,x4+1/2 |
a: 11.7826(12) Å [ Help ]
b: 3.7387(19) Å [ Help ]
c: 18.923(2) Å [ Help ]
α: 90 ° [ Help ]
β: 114.621(10) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 757.8(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 | 0.9207 | 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 | 0.0 |
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 0.0 | 1.0 | 0.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
Z: 8 [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 9.644 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 3246 [ Help ]
Nb. of observed reflections: 2264 [ Help ]
Intense reflections threshold: I>3σ(I) [ Help ]
Refinement based on: Fsqd [ Help ]
R(obs): 0.0446 [ Help ]
wR(obs): 0.1085 [ Help ]
R(all): 0.0623 [ Help ]
wR(all): 0.1307 [ Help ]
S(all): 3.09 [ Help ]
S(obs): 3.1 [ Help ]
Nb. of reflections: 3246 [ Help ]
Nb. of parameters: 110 [ Help ]
Number of constraints: 1 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(I)+0.0004I2) [ Help ]
Δ/σ(max): 0.0492 [ Help ]
Δ/σ(mean): 0.0070 [ Help ]
Δρ(max): 2.67 e_Å-3 [ Help ]
Δρ(min): -2.79 e_Å-3 [ Help ]
Extinction method: none [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| V1 | V | 0.5104(4) | 0.0151(4) | 0.16759(3) | Uani | 0.00561(19) | 8 | 1 | d | ? | ? | ? | 1 |
| V2 | V | 0.21236(5) | 0.0147(4) | 0.16963(3) | Uani | 0.00607(19) | 8 | 1 | d | ? | ? | ? | 1 |
| O1 | O | 0.3861(2) | 0.022(2) | 0.19628(14) | Uiso | 0.0075(5) | 8 | 1 | d | ? | ? | ? | 1 |
| O2 | O | 0.5537(2) | -0.474(2) | 0.1813(14) | Uiso | 0.0065(6) | 8 | 1 | d | ? | ? | ? | 1 |
| O3 | O | 0.1993(2) | -0.482(2) | 0.19351(14) | Uiso | 0.0065(6) | 8 | 1 | d | ? | ? | ? | 1 |
| O4 | O | 0.4388(2) | 0.018(2) | 0.0711(15) | Uiso | 0.0114(6) | 8 | 1 | d | ? | ? | ? | 1 |
| O5 | O | 0.1627(2) | 0.018(3) | 0.07398(15) | Uiso | 0.0114(6) | 8 | 1 | d | ? | ? | ? | 1 |
| Ag1 | Ag | 0.7582(5) | 0(16) | 0.0124(4) | Uani | 0.0149(3) | 8 | 1 | d | ? | ? | ? | 2 |
| Cu2 | Cu | 0.5 | 0.5(16) | 1 | Uani | 0.0258(9) | 4 | 1 | d | ? | ? | ? | 2 |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| V1 | V | 0.0043(2) | 0.0055(3) | 0.0076(3) | -0.0004(8) | 0.00298(20) | 0.0007(10) |
| V2 | V | 0.0055(2) | 0.0052(3) | 0.0086(3) | 0.0013(8) | 0.0039(2) | 0.0018(9) |
| Ag1 | Ag | 0.0127(3) | 0.0156(7) | 0.0176(5) | 0.0011(9) | 0.0076(3) | 0.0043(12) |
| Cu2 | Cu | 0.013(4) | 0.047(3) | 0.015(5) | 0 | 0.0039(4) | 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 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| V1x1 | V1 | x | 1 |
| V1y1 | V1 | y | 1 |
| V1z1 | V1 | z | 1 |
| V2x1 | V2 | x | 1 |
| V2y1 | V2 | y | 1 |
| V2z1 | V2 | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
| O3x1 | O3 | x | 1 |
| O3y1 | O3 | y | 1 |
| O3z1 | O3 | z | 1 |
| O4x1 | O4 | x | 1 |
| O4y1 | O4 | y | 1 |
| O4z1 | O4 | z | 1 |
| O5x1 | O5 | x | 1 |
| O5y1 | O5 | y | 1 |
| O5z1 | O5 | z | 1 |
| Ag1x1 | Ag1 | x | 1 |
| Ag1y1 | Ag1 | y | 1 |
| Ag1z1 | Ag1 | z | 1 |
| Cu2x1 | Cu2 | x | 1 |
| Cu2y1 | Cu2 | y | 1 |
| Cu2z1 | Cu2 | z | 1 |
| Cu2x2 | Cu2 | x | 2 |
| Cu2y2 | Cu2 | y | 2 |
| Cu2z2 | Cu2 | z | 2 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| V1x1 | -0.002(6) | -0.001(17) |
| V1y1 | 0.0002(17) | 0(2) |
| V1z1 | -0.003(14) | 0(3) |
| V2x1 | -0.002(5) | 0(2) |
| V2y1 | 0(7) | 0.01(3) |
| V2z1 | -0.0022(7) | 0(2) |
| O1x1 | -0.005(4) | 0(5) |
| O1y1 | 0.002(5) | 0(2) |
| O1z1 | -0.006(9) | 0(6) |
| O2x1 | 0(2) | 0(2) |
| O2y1 | 0(2) | 0(2) |
| O2z1 | 0(4) | 0(3) |
| O3x1 | 0.001(14) | 0.001(6) |
| O3y1 | 0(9) | -0.0088(19) |
| O3z1 | 0(5) | 0.004(9) |
| O4x1 | 0.01(4) | 0(9) |
| O4y1 | 0(6) | 0.01(2) |
| O4z1 | -0.003(13) | 0(3) |
| O5x1 | -0.01(5) | 0.01(6) |
| O5y1 | 0.02(18) | 0.02(18) |
| O5z1 | 0(6) | 0.001(3) |
| Ag1x1 | 0.002(2) | 0.027(5) |
| Ag1y1 | 0.082(3) | -0.309(10) |
| Ag1z1 | -0.0016(16) | 0.047(4) |
| Cu2x1 | 0 | 0 |
| Cu2y1 | 0.0233(17) | 0.0546(10) |
| Cu2z1 | 0 | 0 |
| Cu2x2 | 0 | 0 |
| Cu2y2 | 0.0401(17) | 0.0001(9) |
| Cu2z2 | 0 | 0 |