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Disordered misfit [Ca2CoO3][CoO2]1.62 structure revisited via a new intrinsic modulation

Authors:

Muguerra, Herve; Grebille, Dominique; Bouree, Francoise

Journal:

Acta Crystallographica, Section B 64 144-153 (2008)

DOI:

https://doi.org/10.1107/S0108768108001213

B-IncStrDB ID: dVnuUDqiOL5 Entry date: 2022-01-24 Last revision: 2022-01-24

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(I)

Chemical data

Structural Formula Sum: Ca2 Co2.496 O6.117 [ Help ]

Formula weight: 325.1 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)(α0γ)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: 236.8586 Å3 [ Help ]

Z: 2 [ Help ]

Cell measurement temperature: 300 K [ 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: 10.798 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: 2492 [ Help ]

Nb. of observed reflections: 1673 [ Help ]

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

Refinement based on: F [ Help ]

R(all): 0.0629 [ Help ]

R(obs): 0.0327 [ Help ]

wR(obs): 0.0294 [ Help ]

wR(all): 0.0322 [ Help ]

S(all): 1.66 [ Help ]

Nb. of reflections: 2492 [ Help ]

Nb. of parameters: 78 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0158 [ Help ]

Δ/σ(mean): 0.0016 [ Help ]

Δρ(max): 0.67 e_Å-3 [ Help ]

Δρ(min): -0.71 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 0.43009(6) 0 0.27488(3) 0.00852(6) Uani d . 1 . .
O O1 1 0.0527(2) 0 0.66413(10) 0.0109(2) Uani d . 1 . .
Co Co1a 1 0 0 0.5 0.0039(4) Uiso d . 0.279(5) . .
Co Co1b 1 0.0766(7) 0.0666(8) 0.5 0.0044(2) Uiso d . 0.1685(14) . .
O O2a 1 0.1072(19) 0.5 0.4996(4) 0.0099(14) Uiso d . 0.268(10) . .
O O2b 1 0 0.421(2) 0.5 0.0080(15) Uiso d . 0.205(8) . .
Co Co2 2 0.75 0.75 0 0.00315(4) Uani d . 0.9498 . .
O O3 2 0.38597(15) 0.75 -0.09328(7) 0.00587(14) Uani d . 0.9757 . .

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23 Atom site symbol
Ca 0.00730(10) 0.00866(12) 0.00953(10) 0 0.00093(8) 0 Ca
O1 0.0109(4) 0.0109(5) 0.0109(4) 0 0.0011(3) 0 O
Co2 0.00219(6) 0.00285(7) 0.00444(7) 0 0.00057(5) 0 Co
O3 0.0047(2) 0.0054(3) 0.0076(3) 0 0.00127(19) 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
O2bx1 O2b x 1
O2by1 O2b y 1
O2bz1 O2b z 1
O2bx2 O2b x 2
O2by2 O2b y 2
O2bz2 O2b 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 0.0006(2) 0.0012(2)
Cay1 0 0
Caz1 0.00308(10) 0.00050(10)
Cax2 0 -0.01517(16)
Cay2 -0.0012(4) 0
Caz2 0 0.00035(9)
O1x1 -0.0009(7) -0.0011(7)
O1y1 0 0
O1z1 -0.0030(3) 0.0005(3)
O1x2 0 -0.0027(7)
O1y2 0.0017(12) 0
O1z2 0 -0.0006(3)
Co1ax1 0 -0.011(3)
Co1ay1 0 0
Co1az1 0 0
Co1ax2 0 -0.0057(18)
Co1ay2 0 0
Co1az2 0 0
Co1bx1 0.0167(15) 0.0035(12)
Co1by1 -0.0033(18) -0.0138(15)
Co1bz1 0 0
Co1bx2 0.0121(7) -0.0050(9)
Co1by2 -0.0276(9) -0.0112(10)
Co1bz2 0 0
O2ax1 0.012(5) -0.006(4)
O2ay1 0 0
O2az1 0 0
O2ax2 0 0
O2ay2 0.029(3) 0
O2az2 0 0
O2bx1 0 0.020(7)
O2by1 -0.014(4) 0
O2bz1 0 0
O2bx2 0.014(4) -0.011(3)
O2by2 0 0
O2bz2 0 0
Co2x1 0 0
Co2y1 0 0
Co2z1 0 0
Co2x2 0.00568(9) 0
Co2y2 0 0
Co2z2 0.00418(4) 0
O3x1 0 0
O3y1 0 0
O3z1 0 0
O3x2 0.0067(3) 0
O3y2 0 0
O3z2 0.00295(16) 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
O2bo1 O2b 1
O2bo2 O2b 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Co1ao1 -0.178(10) 0
Co1ao2 0 0
Co1bo1 0.008(3) 0.137(3)
Co1bo2 0.053(3) 0.040(3)
O2ao1 0 0.189(18)
O2ao2 0 0
O2bo1 -0.128(14) 0
O2bo2 0 0