Helical screw type magnetic structure of the multiferroic CaMn7O12 with low Cu-doping
Authors:Slawinski, W.; Przenioslo, R.; Sosnowska, I.; Petricek, V.
Journal:Acta Crystallographica Section B 68 240-249 (2012)
DOI:https://doi.org/10.1107/S0108768112008038
B-IncStrDB ID: 6302EkCcoh Entry date: 2012-06-14 Last revision: 2024-01-02
I
Chemical data
Structural Formula Sum: Ca1 Mn7 O12 [ Help ]
Formula weight: 616.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: R3(00γ)t [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4+1/3 |
| 3 | -x1+x2,-x1,x3,x4+2/3 |
| 4 | x1+2/3,x2+1/3,x3+1/3,x4 |
| 5 | -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3 |
| 6 | -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 |
| 7 | x1+1/3,x2+2/3,x3+2/3,x4 |
| 8 | -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 |
| 9 | -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3 |
a: 10.443658(10) Å [ Help ]
b: 10.443658(10) Å [ Help ]
c: 6.343562(7) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 599.1963(10) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.921268 |
Z: 3 [ Help ]
Cell measurement temperature: 70 K [ Help ]
μ: 2.155 mm-1 [ Help ]
Refinement details
Nb. of parameters: 59 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.5289 [ Help ]
Δ/σ(mean): 0.0422 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ca | Ca | 0 | 0 | 0 | Uiso | 0.0035(6) | 3 | 1 | d | ? | ? | ? |
| Mn1 | Mn | 0.5 | 0 | 0 | Uiso | 0.00089(8) | 9 | 1 | d | ? | ? | ? |
| Mn2 | Mn | 0.5 | 0.5 | 0.5 | Uiso | 0.00089(8) | 9 | 1 | d | ? | ? | ? |
| Mn3 | Mn | 0 | 0 | 0.5 | Uiso | 0.00089(8) | 3 | 1 | d | ? | ? | ? |
| O1_1 | O | 0.2236(3) | 0.2740(3) | 0.0814(4) | Uiso | 0.00120(19) | 9 | 1 | d | ? | ? | ? |
| O1_2 | O | -0.2236(3) | -0.2740(3) | -0.0814(4) | Uiso | 0.00120(19) | 9 | 1 | d | ? | ? | ? |
| O2_1 | O | 0.3416(3) | 0.5218(3) | 0.3407(4) | Uiso | 0.00120(19) | 9 | 1 | d | ? | ? | ? |
| O2_2 | O | -0.3416(3) | -0.5218(3) | -0.3407(4) | Uiso | 0.00120(19) | 9 | 1 | d | ? | ? | ? |
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 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Cax1 | Ca | x | 1 |
| Cay1 | Ca | y | 1 |
| Caz1 | Ca | z | 1 |
| Mn1x1 | Mn1 | x | 1 |
| Mn1y1 | Mn1 | y | 1 |
| Mn1z1 | Mn1 | z | 1 |
| Mn2x1 | Mn2 | x | 1 |
| Mn2y1 | Mn2 | y | 1 |
| Mn2z1 | Mn2 | z | 1 |
| Mn3x1 | Mn3 | x | 1 |
| Mn3y1 | Mn3 | y | 1 |
| Mn3z1 | Mn3 | z | 1 |
| O1_1x1 | O1_1 | x | 1 |
| O1_1y1 | O1_1 | y | 1 |
| O1_1z1 | O1_1 | z | 1 |
| O1_2x1 | O1_2 | x | 1 |
| O1_2y1 | O1_2 | y | 1 |
| O1_2z1 | O1_2 | z | 1 |
| O2_1x1 | O2_1 | x | 1 |
| O2_1y1 | O2_1 | y | 1 |
| O2_1z1 | O2_1 | z | 1 |
| O2_2x1 | O2_2 | x | 1 |
| O2_2y1 | O2_2 | y | 1 |
| O2_2z1 | O2_2 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Cax1 | 0.0066(13) | 0.0076(8) |
| Cay1 | -0.0033(11) | 0.0095(11) |
| Caz1 | 0 | 0 |
| Mn1x1 | 0.0056(6) | 0.0018(6) |
| Mn1y1 | 0.0034(8) | -0.0078(5) |
| Mn1z1 | 0.0044(7) | 0.0030(8) |
| Mn2x1 | 0.0026(7) | -0.0006(6) |
| Mn2y1 | -0.0016(6) | -0.0020(7) |
| Mn2z1 | 0.0000(10) | 0.0027(5) |
| Mn3x1 | -0.0025(10) | -0.0038(6) |
| Mn3y1 | 0.0020(8) | -0.0041(8) |
| Mn3z1 | 0 | 0 |
| O1_1x1 | 0.0033(7) | -0.0074(8) |
| O1_1y1 | -0.0028(9) | -0.0044(8) |
| O1_1z1 | 0.0006(16) | 0.0022(15) |
| O1_2x1 | -0.0033(7) | -0.0074(8) |
| O1_2y1 | 0.0028(9) | -0.0044(8) |
| O1_2z1 | -0.0006(16) | 0.0022(15) |
| O2_1x1 | 0.0004(11) | 0.0006(7) |
| O2_1y1 | -0.0009(13) | -0.0030(8) |
| O2_1z1 | 0.0046(14) | 0.0086(15) |
| O2_2x1 | -0.0004(11) | 0.0006(7) |
| O2_2y1 | 0.0009(13) | -0.0030(8) |
| O2_2z1 | -0.0046(14) | 0.0086(15) |
II
Chemical data
Structural Formula Sum: Ca1 Mn7 O12 [ Help ]
Formula weight: 616.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: R-3(00γ)0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4 |
| 3 | -x1+x2,-x1,x3,x4 |
| 4 | -x1,-x2,-x3,-x4 |
| 5 | x2,-x1+x2,-x3,-x4 |
| 6 | x1-x2,x1,-x3,-x4 |
| 7 | x1+2/3,x2+1/3,x3+1/3,x4 |
| 8 | -x2+2/3,x1-x2+1/3,x3+1/3,x4 |
| 9 | -x1+x2+2/3,-x1+1/3,x3+1/3,x4 |
| 10 | -x1+2/3,-x2+1/3,-x3+1/3,-x4 |
| 11 | x2+2/3,-x1+x2+1/3,-x3+1/3,-x4 |
| 12 | x1-x2+2/3,x1+1/3,-x3+1/3,-x4 |
| 13 | x1+1/3,x2+2/3,x3+2/3,x4 |
| 14 | -x2+1/3,x1-x2+2/3,x3+2/3,x4 |
| 15 | -x1+x2+1/3,-x1+2/3,x3+2/3,x4 |
| 16 | -x1+1/3,-x2+2/3,-x3+2/3,-x4 |
| 17 | x2+1/3,-x1+x2+2/3,-x3+2/3,-x4 |
| 18 | x1-x2+1/3,x1+2/3,-x3+2/3,-x4 |
a: 10.443650(11) Å [ Help ]
b: 10.443650(11) Å [ Help ]
c: 6.343562(8) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 599.1954(12) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 0.921372 |
Z: 3 [ Help ]
Cell measurement temperature: 70 K [ Help ]
μ: 2.155 mm-1 [ Help ]
Refinement details
Nb. of parameters: 56 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 2.2628 [ Help ]
Δ/σ(mean): 0.1760 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ca | Ca | 0 | 0 | 0 | Uiso | 0.0035(5) | 3 | 1 | d | ? | ? | ? |
| Mn1 | Mn | 0.5 | 0 | 0 | Uiso | 0.00042(9) | 9 | 1 | d | ? | ? | ? |
| Mn2 | Mn | 0.5 | 0.5 | 0.5 | Uiso | 0.00042(9) | 9 | 1 | d | ? | ? | ? |
| Mn3 | Mn | 0 | 0 | 0.5 | Uiso | 0.00042(9) | 3 | 1 | d | ? | ? | ? |
| O1 | O | 0.2236(3) | 0.2741(3) | 0.0816(4) | Uiso | 0.0006(3) | 18 | 1 | d | ? | ? | ? |
| O2 | O | 0.3420(3) | 0.5221(3) | 0.3415(4) | Uiso | 0.0006(3) | 18 | 1 | d | ? | ? | ? |
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 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Cax1 | Ca | x | 1 |
| Cay1 | Ca | y | 1 |
| Caz1 | Ca | z | 1 |
| Mn1x1 | Mn1 | x | 1 |
| Mn1y1 | Mn1 | y | 1 |
| Mn1z1 | Mn1 | z | 1 |
| Mn2x1 | Mn2 | x | 1 |
| Mn2y1 | Mn2 | y | 1 |
| Mn2z1 | Mn2 | z | 1 |
| Mn3x1 | Mn3 | x | 1 |
| Mn3y1 | Mn3 | y | 1 |
| Mn3z1 | Mn3 | 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 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Cax1 | 0 | 0 |
| Cay1 | 0 | 0 |
| Caz1 | 0 | -0.0108(13) |
| Mn1x1 | 0 | 0.0108(3) |
| Mn1y1 | 0 | -0.0047(3) |
| Mn1z1 | 0 | 0.0093(4) |
| Mn2x1 | 0 | 0.0061(2) |
| Mn2y1 | 0 | 0.0049(3) |
| Mn2z1 | 0 | -0.0030(5) |
| Mn3x1 | 0 | 0 |
| Mn3y1 | 0 | 0 |
| Mn3z1 | 0 | 0.0082(9) |
| O1x1 | 0.0016(8) | 0.0066(7) |
| O1y1 | -0.0060(7) | 0.0077(7) |
| O1z1 | -0.0027(13) | -0.0003(12) |
| O2x1 | -0.0032(10) | 0.0061(7) |
| O2y1 | -0.0006(9) | 0.0001(7) |
| O2z1 | -0.0100(12) | 0.0080(12) |
III
Chemical data
Structural Formula Sum: Ca1 Mn6 Mn1 O12 [ Help ]
Formula weight: 671.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: R31(00γ)ts [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4+1/3 |
| 3 | -x1+x2,-x1,x3,x4+2/3 |
| 4 | x1+2/3,x2+1/3,x3+1/3,x4 |
| 5 | -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3 |
| 6 | -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 |
| 7 | x1+1/3,x2+2/3,x3+2/3,x4 |
| 8 | -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 |
| 9 | -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3 |
a: 10.4452(2) Å [ Help ]
b: 10.4452(2) Å [ Help ]
c: 6.3453(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 599.54(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 | 0.000000 | 0.000000 | 1.039135 |
Z: 6 [ Help ]
Cell measurement temperature: 60 K [ Help ]
μ: 0.095 mm-1 [ Help ]
Refinement details
Nb. of parameters: 52 [ Help ]
Number of constraints: 5 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.0276 [ Help ]
Δ/σ(mean): 0.0049 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ca1 | Ca | 0 | 0 | 0 | Uiso | 0.0199(9) | 3 | 1 | d | ? | ? | ? |
| Mn1 | Mn | 0.5 | 0 | 0 | Uiso | 0.0183(3) | 9 | 1 | d | ? | ? | ? |
| Mn2 | Mn | 0.5 | 0.5 | 0.5 | Uiso | 0.0183(3) | 9 | 1 | d | ? | ? | ? |
| Mn3 | Mn | 0 | 0 | 0.5 | Uiso | 0.0183(3) | 3 | 1 | d | ? | ? | ? |
| O1 | O | 0.67557(18) | 0.18888(15) | 0.0073(3) | Uiso | 0.02106(15) | 9 | 1 | d | ? | ? | ? |
| O1' | O | -0.67557(18) | -0.18888(15) | -0.0073(3) | Uiso | 0.02106(15) | 9 | 1 | d | ? | ? | ? |
| O2 | O | 0.61602(19) | 0.5561(2) | 0.25311(18) | Uiso | 0.02106(15) | 9 | 1 | d | ? | ? | ? |
| O2' | O | -0.61602(19) | -0.5561(2) | -0.25311(18) | Uiso | 0.02106(15) | 9 | 1 | d | ? | ? | ? |
IV
Chemical data
Structural Formula Sum: Ca1 Mn6 Mn1 O12 [ Help ]
Formula weight: 576.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: R31(00γ)ts [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4+1/3 |
| 3 | -x1+x2,-x1,x3,x4+2/3 |
| 4 | x1+2/3,x2+1/3,x3+1/3,x4 |
| 5 | -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3 |
| 6 | -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 |
| 7 | x1+1/3,x2+2/3,x3+2/3,x4 |
| 8 | -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 |
| 9 | -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3 |
a: 10.4372(11) Å [ Help ]
b: 10.4372(11) Å [ Help ]
c: 6.3414(9) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 598.25(12) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 1.040311 |
Z: 6 [ Help ]
Cell measurement temperature: 60 K [ Help ]
μ: 0.126 mm-1 [ Help ]
Refinement details
Nb. of parameters: 28 [ Help ]
Number of constraints: 5 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.0442 [ Help ]
Δ/σ(mean): 0.0034 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ca | Ca | 0 | 0 | 0 | Uiso | 0.022(6) | 3 | 1 | d | ? | ? | ? |
| Mn1 | Mn | 0.5 | 0 | 0 | Uiso | 0.048(3) | 9 | 1 | d | ? | ? | ? |
| Mn2 | Mn | 0.5 | 0.5 | 0.5 | Uiso | 0.048(3) | 9 | 1 | d | ? | ? | ? |
| Mn3 | Mn | 0 | 0 | 0.5 | Uiso | 0.048(3) | 3 | 1 | d | ? | ? | ? |
| O1 | O | 0.675633 | 0.188816 | 0.00749 | Uiso | 0.060(2) | 9 | 1 | d | ? | ? | ? |
| O1' | O | -0.675633 | -0.188816 | -0.00749 | Uiso | 0.060(2) | 9 | 1 | d | ? | ? | ? |
| O2 | O | 0.616083 | 0.556128 | 0.253145 | Uiso | 0.060(2) | 9 | 1 | d | ? | ? | ? |
| O2' | O | -0.616083 | -0.556128 | -0.253145 | Uiso | 0.060(2) | 9 | 1 | d | ? | ? | ? |
V
Chemical data
Structural Formula Sum: Ca1 Cu0.113 Mn5.887 Mn1 O12 [ Help ]
Formula weight: 617.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: R31(00γ)ts [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4+1/3 |
| 3 | -x1+x2,-x1,x3,x4+2/3 |
| 4 | x1+2/3,x2+1/3,x3+1/3,x4 |
| 5 | -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3 |
| 6 | -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 |
| 7 | x1+1/3,x2+2/3,x3+2/3,x4 |
| 8 | -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 |
| 9 | -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3 |
a: 10.4312(13) Å [ Help ]
b: 10.4312(13) Å [ Help ]
c: 6.3417(9) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 597.59(14) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.000000 | 1.047854 |
Z: 6 [ Help ]
Cell measurement temperature: 60 K [ Help ]
μ: 0.125 mm-1 [ Help ]
Refinement details
Nb. of parameters: 36 [ Help ]
Number of constraints: 5 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.0416 [ Help ]
Δ/σ(mean): 0.0123 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ca | Ca | 0 | 0 | 0 | Uiso | 0.052(3) | 3 | 1 | d | ? | ? | ? |
| Mn1 | Mn | 0.5 | 0 | 0 | Uiso | 0.0489(18) | 9 | 0.9623 | d | ? | ? | ? |
| Cu | Cu | 0.5 | 0 | 0 | Uiso | 0.0489(18) | 9 | 0.0377 | d | ? | ? | ? |
| Mn2 | Mn | 0.5 | 0.5 | 0.5 | Uiso | 0.0489(18) | 9 | 1 | d | ? | ? | ? |
| Mn3 | Mn | 0 | 0 | 0.5 | Uiso | 0.0489(18) | 3 | 1 | d | ? | ? | ? |
| O1 | O | 0.2232(5) | 0.2754(4) | 0.0807(7) | Uiso | 0.0518(9) | 9 | 1 | d | ? | ? | ? |
| O1' | O | -0.2232(5) | -0.2754(4) | -0.0807(7) | Uiso | 0.0518(9) | 9 | 1 | d | ? | ? | ? |
| O2 | O | 0.3433(5) | 0.5257(5) | 0.3400(10) | Uiso | 0.0518(9) | 9 | 1 | d | ? | ? | ? |
| O2' | O | -0.3433(5) | -0.5257(5) | -0.3400(10) | Uiso | 0.0518(9) | 9 | 1 | d | ? | ? | ? |
VI
Chemical data
Structural Formula Sum: Ca1 Cu0.246 Mn5.754 Mn1 O12 [ Help ]
Formula weight: 618.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: trigonal [ Help ]
Superspace group name: R31(00γ)ts [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x2,x1-x2,x3,x4+1/3 |
| 3 | -x1+x2,-x1,x3,x4+2/3 |
| 4 | x1+2/3,x2+1/3,x3+1/3,x4 |
| 5 | -x2+2/3,x1-x2+1/3,x3+1/3,x4+1/3 |
| 6 | -x1+x2+2/3,-x1+1/3,x3+1/3,x4+2/3 |
| 7 | x1+1/3,x2+2/3,x3+2/3,x4 |
| 8 | -x2+1/3,x1-x2+2/3,x3+2/3,x4+1/3 |
| 9 | -x1+x2+1/3,-x1+2/3,x3+2/3,x4+2/3 |
a: 10.403(2) Å [ Help ]
b: 10.403(2) Å [ Help ]
c: 6.3340(14) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 120 ° [ Help ]
Volume: 593.7(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 | 0.000000 | 0.000000 | 1.052835 |
Z: 6 [ Help ]
Cell measurement temperature: 60 K [ Help ]
μ: 0.124 mm-1 [ Help ]
Refinement details
Nb. of parameters: 35 [ Help ]
Number of constraints: 5 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.0509 [ Help ]
Δ/σ(mean): 0.0038 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ca | Ca | 0 | 0 | 0 | Uiso | 0.051(4) | 3 | 1 | d | ? | ? | ? |
| Mn1 | Mn | 0.5 | 0 | 0 | Uiso | 0.049(2) | 9 | 0.918 | d | ? | ? | ? |
| Cu | Cu | 0.5 | 0 | 0 | Uiso | 0.049(2) | 9 | 0.082 | d | ? | ? | ? |
| Mn2 | Mn | 0.5 | 0.5 | 0.5 | Uiso | 0.049(2) | 9 | 1 | d | ? | ? | ? |
| Mn3 | Mn | 0 | 0 | 0.5 | Uiso | 0.049(2) | 3 | 1 | d | ? | ? | ? |
| O1 | O | 0.223239 | 0.275435 | 0.080719 | Uiso | 0.0543(11) | 9 | 1 | d | ? | ? | ? |
| O1' | O | -0.223239 | -0.275435 | -0.080719 | Uiso | 0.0543(11) | 9 | 1 | d | ? | ? | ? |
| O2 | O | 0.3433 | 0.525721 | 0.340079 | Uiso | 0.0543(11) | 9 | 1 | d | ? | ? | ? |
| O2' | O | -0.3433 | -0.525721 | -0.340079 | Uiso | 0.0543(11) | 9 | 1 | d | ? | ? | ? |