Open with JSmol

Modulated crystal structure of InMo4O6

Authors:

Schultz, Peter; Simon, Arndt; Oeckler, Oliver

Journal:

Acta Crystallographica, Section B 72 642-649 (2016)

DOI:

https://doi.org/10.1107/S205252061600874X

B-IncStrDB ID: 11852EKO6PR Entry date: 2016-08-19 Last revision: 2022-01-19

Download CIF
Open in JSmol

I

Chemical data

Full Name: indium tetramolybdenum hexoxide [ Help ]

Common Name: indium molybdate [ Help ]

Formula moiety: In1 Mo4 O6 [ Help ]

Structural Formula: In1 Mo4 O6 [ Help ]

Structural Formula Sum: In1 Mo4 O6 [ Help ]

Formula weight: 594.55 Da [ Help ]

Crystallographic data and experimental details

Superspace group name: P4/mbm(00γ)00ss [ Help ]

Crystal system: tetragonal [ Help ]

Space group name (H-M): P 4/m b m [ Help ]

Space group nb.: 127 [ 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 -x2,x1,x3,x4
4 x2,-x1,x3,x4
5 -x1+1/2,x2+1/2,-x3,-x4+1/2
6 x1+1/2,-x2+1/2,-x3,-x4+1/2
7 x2+1/2,x1+1/2,-x3,-x4+1/2
8 -x2+1/2,-x1+1/2,-x3,-x4+1/2
9 -x1,-x2,-x3,-x4
10 x1,x2,-x3,-x4
11 x2,-x1,-x3,-x4
12 -x2,x1,-x3,-x4
13 x1+1/2,-x2+1/2,x3,x4+1/2
14 -x1+1/2,x2+1/2,x3,x4+1/2
15 -x2+1/2,-x1+1/2,x3,x4+1/2
16 x2+1/2,x1+1/2,x3,x4+1/2

a: 9.6664(9) Å [ Help ]

b: 9.6664(9) Å [ Help ]

c: 2.8645(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 267.66(6) Å3 [ Help ]

Z: 2 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.000000 0.153600

Cell determination reflection Nb.: 15099 [ Help ]

θ(min) for cell determination: 4.215 ° [ Help ]

θ(max) for cell determination: 34.05 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 13.32 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: Jana2006 (Petricek, Dusek & Palatinus, 2000) [ Help ]

Minimum transmission factor: 0.287 [ Help ]

Maximum transmission factor: 0.532 [ Help ]

Symmetry operations of the space group: [ Help ]

Operation code Operation in algebraic form
1 x, y, z
2 -x, -y, z
3 -y, x, z
4 y, -x, z
5 -x+1/2, y+1/2, -z
6 x+1/2, -y+1/2, -z
7 y+1/2, x+1/2, -z
8 -y+1/2, -x+1/2, -z
9 -x, -y, -z
10 x, y, -z
11 y, -x, -z
12 -y, x, -z
13 x-1/2, -y-1/2, z
14 -x-1/2, y-1/2, z
15 -y-1/2, -x-1/2, z
16 y-1/2, x-1/2, z

Refinement details

Refinement remarks: The following entries contain R values for all reflection, the table in this comment specifies them for individual classes of reflections. ————————————————————————– |R factors : [800=686+114/30], Damping factor: 1.0000 | |GOF(obs)= 3.85 GOF(all)= 3.66 | |R(obs)= 3.89 wR(obs)= 7.39 R(all)= 4.56 wR(all)= 7.60 | |R factors for main reflections : [312=312+0] | |R(obs)= 2.52 wR(obs)= 5.44 R(all)= 2.52 wR(all)= 5.44 | |R factors for satellites of order 1 : [488=374+114] | |R(obs)= 9.43 wR(obs)= 10.48 R(all)= 12.35 wR(all)= 10.95 | |Last wR(all): 7.60 7.60 | |Maximum change/s.u. : 0.0005 for x[Mo2] | ————————————————————————– [ Help ]

Total nb. of reflections: 800 [ Help ]

Nb. of observed reflections: 686 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0389 [ Help ]

wR(obs): 0.0739 [ Help ]

R(all): 0.0456 [ Help ]

wR(all): 0.0760 [ Help ]

S(all): 3.66 [ Help ]

S(obs): 3.85 [ Help ]

Nb. of reflections: 800 [ Help ]

Nb. of parameters: 30 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.000225F2) [ Help ]

Refinement of hydrogen atoms: noref [ Help ]

Δ/σ(max): 0.0008 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 2.77 e_Å-3 [ Help ]

Δρ(min): -2.65 e_Å-3 [ Help ]

Extinction method: none [ 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
In1 In 0 0 0 Uani 0.0146(3) 2 1 d ? ? ?
Mo1 Mo 0.60152(4) 0.10152(4) 0 Uani 0.00569(17) 4 1 d ? ? ?
Mo2 Mo 0.35697(4) 0.14303(4) 0.5 Uani 0.00926(18) 4 1 d ? ? ?
O1 O 0.4558(4) 0.2579(4) 0 Uani 0.0089(7) 8 1 d ? ? ?
O2 O 0.7059(3) 0.2059(3) 0.5 Uani 0.0066(7) 4 1 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
In1 In 0.0159(3) 0.0159(3) 0.0119(8) 0 0 0
Mo1 Mo 0.0060(3) 0.0060(3) 0.0051(3) -0.00044(14) 0 0
Mo2 Mo 0.0052(3) 0.0052(3) 0.0173(4) -0.00049(14) 0 0
O1 O 0.0124(13) 0.0085(13) 0.0057(11) 0.0040(12) 0 0
O2 O 0.0081(11) 0.0081(11) 0.0036(16) -0.0063(16) 0 0

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

Wave vector code q_1
1 1

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

Modulation code Atom site label Displacement axis Wave vector code
Mo1x1 Mo1 x 1
Mo1y1 Mo1 y 1
Mo1z1 Mo1 z 1
Mo2x1 Mo2 x 1
Mo2y1 Mo2 y 1
Mo2z1 Mo2 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Mo1x1 -0.00033(6) 0
Mo1y1 0.00033(6) 0
Mo1z1 0 0
Mo2x1 0.00268(7) 0
Mo2y1 0.00268(7) 0
Mo2z1 0 0
O1x1 0.0017(6) 0
O1y1 0.0043(5) 0
O1z1 0 0.008(2)

Displacive sawtooth coefficients: [ Help ]

Atom site label Ax Ay Az Center (x0) Width
In1 0.0001 0.0001 -0.1918(10) 0 1

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
In1U111 In1 U11 1
In1U221 In1 U22 1
In1U331 In1 U33 1
In1U121 In1 U12 1
In1U131 In1 U13 1
In1U231 In1 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
In1U111 -0.0015(3) 0
In1U221 -0.0015(3) 0
In1U331 0.0050(7) 0
In1U121 0 0
In1U131 0 0
In1U231 0 0