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Original disorder-order transition related to electronic and magnetic properties in the thermoelectric misfit phase [Ca2CoO3][CoO2]1.62

Authors:

Muguerra, Herve; Grebille, Dominique

Journal:

Acta Crystallographica, Section B 64 676-683 (2008)

DOI:

https://doi.org/10.1107/S0108768108030152

B-IncStrDB ID: xNEXFOUqvGg Entry date: 2022-01-24 Last revision: 2022-01-24

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I

Chemical data

Structural Formula Sum: Ca2 Co2.511 O6.138 [ Help ]

Formula weight: 326.3 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): X2/m [ Help ]

Superspace group name: X2/m(0δ0)-(α\0γ)gm [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4,x5
2 -x1,x2,-x3,-x4,1/2+x5
3 -x1,-x2,-x3,-x4,-x5
4 x1,-x2,x3,x4,1/2-x5
5 1/2+x1,1/2+x2,x3,x4,1/2+x5
6 1/2-x1,1/2+x2,-x3,-x4,x5
7 1/2-x1,1/2-x2,-x3,-x4,1/2-x5
8 1/2+x1,1/2-x2,x3,x4,-x5

a: 4.839(1) Å [ Help ]

b: 4.553(1) Å [ Help ]

c: 10.858(3) Å [ Help ]

α: 90 ° [ Help ]

β: 98.12(2) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 236.8247 Å3 [ Help ]

Z: 2 [ Help ]

Modulation dimension: 2 [ Help ]

Number of subsystems: 2 [ Help ]

Subsystem code: 1 [ Help ]

Subsystem description: 1-st subsystem [ Help ]

W matrix:

1.0 0.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0 0.0
0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0
0.0 0.0 0.0 0.0 1.0

Subsystem code: 2 [ Help ]

Subsystem description: 2-nd subsystem [ Help ]

W matrix:

1.0 0.0 0.0 0.0 0.0
0.0 0.0 0.0 0.0 1.0
0.0 0.0 1.0 0.0 0.0
0.0 0.0 0.0 1.0 0.0
0.0 1.0 0.0 0.0 0.0

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.66666 0.00000 -0.33333
2 0.00000 1.62500 0.00000

μ: 10.851 mm-1 [ Help ]

Absorption correction type: none [ Help ]

Minimum transmission factor: 1.000 [ Help ]

Maximum transmission factor: 1.000 [ Help ]

Refinement details

Total nb. of reflections: 2014 [ Help ]

Nb. of observed reflections: 841 [ Help ]

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

Refinement based on: F [ Help ]

R(all): 0.1165 [ Help ]

R(obs): 0.0337 [ Help ]

wR(obs): 0.0234 [ Help ]

wR(all): 0.0254 [ Help ]

S(all): 1.76 [ Help ]

Nb. of reflections: 2014 [ Help ]

Nb. of parameters: 76 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/σ2(F) [ Help ]

Δ/σ(max): 0.0154 [ Help ]

Δ/σ(mean): 0.0012 [ Help ]

Δρ(max): 1.97 e_Å-3 [ Help ]

Δρ(min): -2.40 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label Subsystem x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Disordered cluster Disordered group
Ca Ca 1 0.43024(7) 0 0.27564(3) 0.01225(12) Uani d . 1 . .
O O1 1 0.0529(2) 0 0.66415(10) 0.0142(4) Uani d . 1 . .
Co Co1a 1 0 0 0.5 0.0103(11) Uiso d . 0.2593 . .
Co Co1b 1 0.0686(14) 0 0.5001(4) 0.0317(6) Uani d . 0.354 . .
O O2a 1 0.0672(17) 0.5 0.5003(3) 0.0284(17) Uani d . 0.4835 . .
Co Co2 2 0.75 0.75 0 0.00545(10) Uani d . 0.9498 . .
O O3 2 0.3861(2) 0.75 -0.09310(9) 0.0089(3) Uani d . 0.9757 . .

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23 Atom site symbol
Ca 0.0113(2) 0.0135(2) 0.0117(2) 0 0.00090(15) 0 Ca
O1 0.0167(7) 0.0162(7) 0.0097(7) 0 0.0017(5) 0 O
Co1b 0.0195(12) 0.0723(11) 0.0032(6) 0 0.0015(6) 0 Co
O2a 0.005(4) 0.068(2) 0.0111(13) 0 0 0 O
Co2 0.00421(15) 0.0062(2) 0.00588(14) 0 0.00061(10) 0 Co
O3 0.0063(5) 0.0098(8) 0.0105(5) 0 0.0008(4) 0 O

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

Wave vector code q_x q_y q_z
1 0.66666 0.00000 -0.33333
2 0.00000 1.62500 0.00000

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

Modulation code Atom site label Displacement axis Wave vector code
Cax1 Ca x 1
Cay1 Ca y 1
Caz1 Ca z 1
Cax2 Ca x 2
Cay2 Ca y 2
Caz2 Ca z 2
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
Co1ax1 Co1a x 1
Co1ay1 Co1a y 1
Co1az1 Co1a z 1
Co1ax2 Co1a x 2
Co1ay2 Co1a y 2
Co1az2 Co1a z 2
Co1bx1 Co1b x 1
Co1by1 Co1b y 1
Co1bz1 Co1b z 1
Co1bx2 Co1b x 2
Co1by2 Co1b y 2
Co1bz2 Co1b z 2
O2ax1 O2a x 1
O2ay1 O2a y 1
O2az1 O2a z 1
O2ax2 O2a x 2
O2ay2 O2a y 2
O2az2 O2a z 2
Co2x1 Co2 x 1
Co2y1 Co2 y 1
Co2z1 Co2 z 1
Co2x2 Co2 x 2
Co2y2 Co2 y 2
Co2z2 Co2 z 2
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Cax1 0.00099(19) 0.00164(19)
Cay1 0 0
Caz1 0.00593(10) 0.00098(10)
Cax2 0 -0.0150(2)
Cay2 -0.0026(4) 0
Caz2 0 0.00029(13)
O1x1 -0.0025(5) -0.0037(6)
O1y1 0 0
O1z1 -0.0061(3) 0.0016(3)
O1x2 0 -0.0029(8)
O1y2 -0.0028(12) 0
O1z2 0 -0.0010(4)
Co1ax1 0 0.071(6)
Co1ay1 0 0
Co1az1 0 0.004(3)
Co1ax2 0 -0.0025(16)
Co1ay2 0 0
Co1az2 0 0
Co1bx1 0.0302(17) 0.007(2)
Co1by1 0 0
Co1bz1 0 -0.0011(4)
Co1bx2 0 -0.0063(10)
Co1by2 0 0
Co1bz2 0 -0.0005(2)
O2ax1 0.031(5) 0.038(4)
O2ay1 0 0
O2az1 -0.0032(15) 0
O2ax2 0 0.009(4)
O2ay2 0.009(5) 0
O2az2 0 0
Co2x1 0 -0.00071(19)
Co2y1 0 0
Co2z1 0 0.00044(10)
Co2x2 0.00553(11) 0
Co2y2 0 0
Co2z2 0.00414(5) 0
O3x1 0.0012(6) -0.0022(6)
O3y1 0 0
O3z1 0 0
O3x2 0.0069(4) 0
O3y2 0 0.0030(9)
O3z2 0.00298(17) 0

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Co1ao1 Co1a 1
Co1ao2 Co1a 2
Co1bo1 Co1b 1
Co1bo2 Co1b 2
O2ao1 O2a 1
O2ao2 O2a 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1ao1 -0.25(2) 0
Co1ao2 0 0
Co1bo1 0.009(4) 0.194(5)
Co1bo2 0 0
O2ao1 -0.104(9) 0.369(14)
O2ao2 0 0