Incommensurately modulated phase of Rb2CoBr4 at 295K and 200 K
Authors:Friese, K.; Madariaga, G.; Breczewski, T.
Journal:Acta Crystallographica, Section B 56 17-21 (2000)
DOI:https://doi.org/10.1107/s0108768199010629
B-IncStrDB ID: 2782Ekny4Q Entry date: 2010-11-08 Last revision: 2021-12-30
rcb110
Chemical data
Full Name: Rubidium Tetra Bromo Cobaltate [ Help ]
Formula moiety: Rb2CoBr4 [ Help ]
Structural Formula Sum: Br2 Co0.50 Rb [ Help ]
Formula weight: 274.76 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Space group name (H-M): P n a m [ Help ]
Space group name (Hall): -P 2c -2n [ Help ]
Symmetry operations of the space group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x,y,z |
| 2 | -x,-y,z+1/2 |
| 3 | x+1/2,-y+1/2,-z+1/2 |
| 4 | -x+1/2,y+1/2,-z |
| 5 | -x,-y,-z |
| 6 | x,y,-z-1/2 |
| 7 | -x-1/2,y-1/2,z-1/2 |
| 8 | x-1/2,-y-1/2,z |
a: 9.732(3) Å [ Help ]
b: 13.328(4) Å [ Help ]
c: 7.654(3) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 992.8(6) Å3 [ Help ]
Cell determination reflection Nb.: 1204 [ Help ]
θ(min) for cell determination: 2 ° [ Help ]
θ(max) for cell determination: 40 ° [ Help ]
μ: 27.482 mm-1 [ Help ]
Absorption correction type: gaussian [ Help ]
Absorption correction remarks: XRED (STOE & CIE GmbH, 1998) [ Help ]
Minimum transmission factor: .0239 [ Help ]
Maximum transmission factor: .0692 [ Help ]
Experimental remarks: ? [ Help ]
Refinement details
Total nb. of reflections: 477 [ Help ]
Nb. of observed reflections: 286 [ Help ]
Intense reflections threshold: >2sigma(I) [ Help ]
Refinement based on: Fsqd [ Help ]
Matrix type used for the least-squares: full [ Help ]
R(all): .0778 [ Help ]
R(obs): .0414 [ Help ]
wR(all): .1003 [ Help ]
S(all): .810 [ Help ]
Restrained S(all): .810 [ Help ]
Nb. of reflections: 477 [ Help ]
Nb. of parameters: 40 [ Help ]
Number of restraints: 0 [ Help ]
Refinement of hydrogen atoms: mixed [ Help ]
Weighting scheme: calc [ Help ]
Weighting scheme remarks: w=1/[σ2(Fo2)+(0.0518P)2+0.0000P] where P=(Fo2+2Fc2)/3 [ Help ]
Δ/σ(max): .000 [ Help ]
Δ/σ(mean): .000 [ Help ]
Δρ(max): .663 e_Å-3 [ Help ]
Δρ(min): -.825 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | Uiso/equiv |
|---|---|---|---|---|---|
| Rb1 | Rb | .0149(3) | .6764(3) | .25 | .0570(9) |
| Rb2 | Rb | .3712(3) | .4028(3) | .25 | .0810(10) |
| Co1 | Co | .7742(4) | .4231(3) | .25 | .0390(10) |
| Br1 | Br | .0183(3) | .4149(3) | .25 | .0870(10) |
| Br2 | Br | .6802(4) | .5881(3) | .25 | .101(2) |
| Br3 | Br | .6840(3) | .3414(2) | .5013(3) | .1020(10) |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Rb1 | .043(2) | .052(2) | .076(2) | -.0016(18) | .000 | .000 |
| Rb2 | .046(2) | .127(3) | .087(2) | -.001(3) | .000 | .000 |
| Co1 | .034(2) | .041(3) | .0400(19) | -.002(2) | .000 | .000 |
| Br1 | .036(2) | .074(3) | .151(3) | .011(2) | .000 | .000 |
| Br2 | .052(2) | .048(2) | .202(4) | .011(2) | .000 | .000 |
| Br3 | .0781(18) | .165(3) | .0627(14) | -.042(2) | -.0134(13) | .0546(17) |
rbcobr
Chemical data
Structural Formula Sum: Rb2 Co1 Br4 [ Help ]
Formula weight: 549.5 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name (WJJ): P:Pnam:-1ss [ 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+1/2,-x4+1/2 |
| 3 | -x1+1/2,x2+1/2,-x3,-x4+1/2 |
| 4 | x1+1/2,-x2+1/2,-x3+1/2,x4 |
| 5 | -x1,-x2,-x3,-x4 |
| 6 | x1,x2,-x3+1/2,x4+1/2 |
| 7 | x1+1/2,-x2+1/2,x3,x4+1/2 |
| 7 | -x1+1/2,x2+1/2,x3+1/2,-x4 |
a: 9.691(4) Å [ Help ]
b: 13.278(5) Å [ Help ]
c: 7.630(6) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 981.8(16) Å3 [ Help ]
Z: 4 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.31 | 0.0 | 0.0 |
Cell determination reflection Nb.: 707 [ Help ]
θ(min) for cell determination: 2.5 ° [ Help ]
θ(max) for cell determination: 45 ° [ Help ]
Cell measurement temperature: 200 K [ Help ]
μ: 27.79 mm-1 [ Help ]
Absorption correction type: gaussian [ Help ]
Absorption correction remarks: XRED (STOE & CIE GmbH, 1998) [ Help ]
Minimum transmission factor: .0239 [ Help ]
Maximum transmission factor: .0692 [ Help ]
Refinement details
Total nb. of reflections: 1849 [ Help ]
Nb. of observed reflections: 309 [ Help ]
Intense reflections threshold: >2sigma(I) [ Help ]
Refinement based on: F [ Help ]
R(all): .0515 [ Help ]
R(obs): .2971 [ Help ]
wR(all): .0375 [ Help ]
S(all): 1.77 [ Help ]
S(obs): .88 [ Help ]
Nb. of reflections: 1849 [ Help ]
Nb. of parameters: 56 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/σ2(F) [ Help ]
Δ/σ(max): .0001 [ Help ]
Δ/σ(mean): .0000 [ Help ]
Δρ(max): 5.43 e_Å-3 [ Help ]
Δρ(min): -6.05 e_Å-3 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | Uiso/equiv | Occupancy |
|---|---|---|---|---|---|---|
| Rb1 | Rb | .0132(4) | .6755(3) | .25 | .038(2) | 1 |
| Rb2 | Rb | .3736(5) | .4025(4) | .25 | .063(2) | 1 |
| Co | Co | .7760(4) | .4232(4) | .25 | .035(2) | 1 |
| Br1 | Br | 1.0196(4) | .4160(4) | .25 | .056(3) | 1 |
| Br2 | Br | .6771(4) | .5864(4) | .25 | .050(3) | 1 |
| Br3 | Br | .6870(4) | .3395(3) | .5003(6) | .062(2) | 1 |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Rb1 | .033(2) | .036(2) | .043(3) | -.002(2) | 0 | 0 |
| Rb2 | .045(3) | .098(5) | .044(4) | .007(3) | 0 | 0 |
| Co | .037(3) | .046(4) | .020(3) | .003(3) | 0 | 0 |
| Br1 | .035(3) | .066(4) | .068(6) | .003(3) | 0 | 0 |
| Br2 | .033(3) | .045(3) | .071(8) | .005(3) | 0 | 0 |
| Br3 | .063(3) | .090(5) | .033(2) | -.030(4) | -.005(3) | .028(3) |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.31 | 0.0 | 0.0 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Rb1x1 | Rb1 | x | 1 |
| Rb1y1 | Rb1 | y | 1 |
| Rb1z1 | Rb1 | z | 1 |
| Rb2x1 | Rb2 | x | 1 |
| Rb2y1 | Rb2 | y | 1 |
| Rb2z1 | Rb2 | z | 1 |
| Cox1 | Co | x | 1 |
| Coy1 | Co | y | 1 |
| Coz1 | Co | z | 1 |
| Br1x1 | Br1 | x | 1 |
| Br1y1 | Br1 | y | 1 |
| Br1z1 | Br1 | z | 1 |
| Br2x1 | Br2 | x | 1 |
| Br2y1 | Br2 | y | 1 |
| Br2z1 | Br2 | z | 1 |
| Br3x1 | Br3 | x | 1 |
| Br3y1 | Br3 | y | 1 |
| Br3z1 | Br3 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Sine coefficient | Cosine coefficient |
|---|---|---|
| Rb1x1 | 0.0 | 0.0 |
| Rb1y1 | 0.0 | 0.0 |
| Rb1z1 | 0.016(2) | -0.002(2) |
| Rb2x1 | 0.0 | 0.0 |
| Rb2y1 | 0.0 | 0.0 |
| Rb2z1 | -0.012(2) | 0.013(2) |
| Cox1 | 0.0 | 0.0 |
| Coy1 | 0.0 | 0.0 |
| Coz1 | -0.009(2) | -0.005(2) |
| Br1x1 | 0.0 | 0.0 |
| Br1y1 | 0.0 | 0.0 |
| Br1z1 | -0.042(2) | -0.006(2) |
| Br2x1 | 0.0 | 0.0 |
| Br2y1 | 0.0 | 0.0 |
| Br2z1 | -0.011(3) | -0.062(2) |
| Br3x1 | 0.008(4) | -0.013(1) |
| Br3y1 | 0.002(1) | 0.0315(7) |
| Br3z1 | -0.005(2) | 0.020(1) |