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The first bismuth borate oxyiodide, Bi4BO7I: commensurate or incommensurate?

Authors:

Volkov, Sergey; Bubnova, Rimma; Krzhizhanovskaya, Maria; Galafutnik, Lydia

Journal:

Acta Crystallographica Section B 76 992-1000 (2020)

DOI:

https://doi.org/10.1107/S2052520620012640

B-IncStrDB ID: s7kdcYKLukp Entry date: 2022-01-17 Last revision: 2022-01-17

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Chemical data

Structural Formula: Bi4 B O7 I [ Help ]

Structural Formula Sum: Bi4 B O7 I [ Help ]

Formula weight: 1085.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Immm(00γ)000 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1,-x2,x3,x4
3 -x1,x2,-x3,-x4
4 x1,-x2,-x3,-x4
5 -x1,-x2,-x3,-x4
6 x1,x2,-x3,-x4
7 x1,-x2,x3,x4
8 -x1,x2,x3,x4
9 x1+1/2,x2+1/2,x3+1/2,x4
10 -x1+1/2,-x2+1/2,x3+1/2,x4
11 -x1+1/2,x2+1/2,-x3+1/2,-x4
12 x1+1/2,-x2+1/2,-x3+1/2,-x4
13 -x1+1/2,-x2+1/2,-x3+1/2,-x4
14 x1+1/2,x2+1/2,-x3+1/2,-x4
15 x1+1/2,-x2+1/2,x3+1/2,x4
16 -x1+1/2,x2+1/2,x3+1/2,x4

a: 3.959(2) Å [ Help ]

b: 13.453(7) Å [ Help ]

c: 3.969(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 211.39(19) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.000000 0.242(3)

Z: 1 [ Help ]

Cell determination reflection Nb.: 4102 [ Help ]

θ(min) for cell determination: 3.03 ° [ Help ]

θ(max) for cell determination: 28.97 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 86.647 mm-1 [ Help ]

Absorption correction type: analytical [ Help ]

Absorption correction remarks: SADABS, (Bruker,2016) [ Help ]

Minimum transmission factor: 0.2312 [ Help ]

Maximum transmission factor: 0.4622 [ Help ]

Refinement details

Total nb. of reflections: 735 [ Help ]

Nb. of observed reflections: 279 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0325 [ Help ]

wR(obs): 0.0301 [ Help ]

R(all): 0.1082 [ Help ]

wR(all): 0.0410 [ Help ]

S(all): 1.10 [ Help ]

S(obs): 1.39 [ Help ]

Nb. of reflections: 735 [ Help ]

Nb. of parameters: 48 [ Help ]

Number of restraints: 3 [ Help ]

Number of constraints: 9 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0485 [ Help ]

Δ/σ(mean): 0.0077 [ Help ]

Δρ(max): 4.28 e_Å-3 [ Help ]

Δρ(min): -5.56 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 22(5) [ Help ]

Structural Information

Average Structure: [ 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
Bi Bi 0.5 0.15756(5) 0.5 Uani 0.0296(2) 4 1 d . . .
I I 0 0 0 Uani 0.0206(7) 2 0.5 d . . .
B B 0 0 0 Uani 0.0206(7) 2 0.5 d . . .
O1 O 0 0.2489(7) 0.5 Uani 0.017(3) 4 1 d . . .
O2 O 0 -0.0931(19) -0.102(9) Uiso 0.023(11) 8 0.125 d . . .
O3 O 0.120(10) 0 0.682(7) Uiso 0.076(16) 8 0.125 d . . .
O4 O 0.259(11) -0.060(4) 0 Uiso 0.10(2) 8 0.125 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
Bi Bi 0.0327(4) 0.0239(4) 0.0324(5) 0 0 0
I I 0.0180(12) 0.0220(14) 0.0216(11) 0 0 0
B B 0.0180(12) 0.0220(14) 0.0216(11) 0 0 0
O1 O 0.016(4) 0.021(5) 0.015(5) 0 0 0

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

Wave vector code q_1
0 0
1 1
2 2
3 3

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.500000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
I 0 0.5
B 0.5 0.5
O2 0.476(2) 0.5
O3 0.5488 0.25
O4 0.5 0.5

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

Modulation code Atom site label Displacement axis Wave vector code
Bix1 Bi x 1
Biy1 Bi y 1
Biz1 Bi z 1
Bix2 Bi x 2
Biy2 Bi y 2
Biz2 Bi z 2
Ix1 I x 0
Iy1 I y 0
Iz1 I z 0
Ix2 I x 1
Iy2 I y 1
Iz2 I z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Bix1 0 0
Biy1 0.00708(9) 0
Biz1 0 0.0511(3)
Bix2 0 0
Biy2 0.00010(11) 0
Biz2 0 0.0032(5)
Ix1 0 0
Iy1 0 0
Iz1 0 0
Ix2 0 0
Iy2 0 0
Iz2 0 0.0167(5)
O1x1 0 0
O1y1 -0.0006(12) 0
O1z1 0 -0.010(3)
O1x2 0 0
O1y2 -0.0023(15) 0
O1z2 0 -0.006(3)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
BiU111 Bi U11 1
BiU221 Bi U22 1
BiU331 Bi U33 1
BiU121 Bi U12 1
BiU131 Bi U13 1
BiU231 Bi U23 1
BiU112 Bi U11 2
BiU222 Bi U22 2
BiU332 Bi U33 2
BiU122 Bi U12 2
BiU132 Bi U13 2
BiU232 Bi U23 2
BiU113 Bi U11 3
BiU223 Bi U22 3
BiU333 Bi U33 3
BiU123 Bi U12 3
BiU133 Bi U13 3
BiU233 Bi U23 3
IU110 I U11 0
IU220 I U22 0
IU330 I U33 0
IU120 I U12 0
IU130 I U13 0
IU230 I U23 0
IU111 I U11 1
IU221 I U22 1
IU331 I U33 1
IU121 I U12 1
IU131 I U13 1
IU231 I U23 1
O1U111 O1 U11 1
O1U221 O1 U22 1
O1U331 O1 U33 1
O1U121 O1 U12 1
O1U131 O1 U13 1
O1U231 O1 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
BiU111 -0.0147(6) 0
BiU221 -0.0074(5) 0
BiU331 -0.0203(7) 0
BiU121 0 0
BiU131 0 0
BiU231 0 -0.0068(5)
BiU112 -0.0029(7) 0
BiU222 -0.0039(8) 0
BiU332 0.0142(8) 0
BiU122 0 0
BiU132 0 0
BiU232 0 -0.0077(6)
BiU113 0 0
BiU223 0 0
BiU333 -0.0109(18) 0
BiU123 0 0
BiU133 0 0
BiU233 0 0
IU110 -0.0465 0
IU220 -0.0586 0
IU330 -0.0286 0
IU120 0 0
IU130 0 0
IU230 0 0
IU111 0.0731(17) 0
IU221 0.0921(18) 0
IU331 0.0449(14) 0
IU121 0 0
IU131 0 0
IU231 0 0
O1U111 0.011(9) 0
O1U221 -0.013(9) 0
O1U331 -0.013(7) 0
O1U121 0 0
O1U131 0 0
O1U231 0 -0.001(7)

ADP Legendre coefficients: [ Help ]

Atom site label Tensor element Polynomial order Polynomial coeff.
B U11 1 0
B U22 1 0
B U33 1 0
B U12 1 0
B U13 1 0
B U23 1 0
B U11 2 0.0225(17)
B U22 2 0.0283(18)
B U33 2 0.0138(14)
B U12 2 0
B U13 2 0
B U23 2 0