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Phase transitions in rutile-related V0.92O2 synthesized at high pressures and temperatures

Authors:

Andrzej Grzechnik; Vaclav Petricek; Pascal Reiss; Paul Zakalek; Dmitry Chernyshov; Karen Friese

Journal:

IUCrJ 13 116-125 (2026)

DOI:

https://doi.org/10.1107/S2052252525010693

B-IncStrDB ID: tYecoNslA2B Entry date: 2026-01-09 Last revision: 2026-01-09

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V0.92O2modulated

Chemical data

Full Name: ? [ Help ]

Structural Formula Sum: O2 V0.92 [ Help ]

Formula weight: 78.9 Da [ Help ]

Absolute configuration: . [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X2/m(0β0)s0 [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

a: 6.6458(6) Å [ Help ]

b: 2.8746(2) Å [ Help ]

c: 6.3631(6) Å [ Help ]

α: 90 ° [ Help ]

β: 90.024(10) ° [ Help ]

γ: 90 ° [ Help ]

Volume: 121.562(18) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.232800 0.000000

Z: 4 [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 6.934 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 445 [ Help ]

Nb. of observed reflections: 302 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0560 [ Help ]

wR(obs): 0.0721 [ Help ]

R(all): 0.0628 [ Help ]

wR(all): 0.0728 [ Help ]

S(all): 4.4417 [ Help ]

S(obs): 5.7092 [ Help ]

Nb. of reflections: 445 [ Help ]

Nb. of parameters: 92 [ Help ]

Number of restraints: 0 [ Help ]

Number of constraints: 1 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.01F2) [ Help ]

Δ/σ(max): 0.0060 [ Help ]

Δ/σ(mean): 0.0012 [ Help ]

Δρ(max): 0.72 e_Å-3 [ Help ]

Δρ(min): -0.78 e_Å-3 [ Help ]

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

Extinction coefficient: 3800(400) [ 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
V1 V 0 0 0 Uani 0.0318(11) 2 0.983(8) d . . .
V2 V 0 0.5 0.5 Uani 0.0283(13) 2 0.857(8) d . . .
O1 O -0.2003(2) 0 0.5002(4) Uani 0.0155(7) 4 1 d . . .
O2 O 0.0005(3) 0.5 0.2000(2) Uani 0.0128(6) 4 1 d . . .

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
V1 V 0.0693(14) 0.0155(18) 0.010(2) 0 0.0068(16) 0
V2 V 0.051(2) 0.027(2) 0.007(3) 0 0.0025(18) 0
O1 O 0.0147(11) 0.0171(9) 0.0147(14) 0 0.0008(12) 0
O2 O 0.0186(13) 0.0112(8) 0.0085(12) 0 0.0059(16) 0

Anharmonic ADPs (D coefficients): [ Help ]

Atom site label D1111 D1112 D1113 D1122 D1123 D1133 D1222 D1223 D1233 D1333 D2222 D2223 D2233 D2333 D3333
V1 -0.0975(13) 0 0.0019(12) -0.006(3) 0 -0.0009(8) 0 -0.005(3) 0 -0.0007(19) 0.07(4) 0 -0.009(3) 0 0.000(3)
V2 -0.019(2) 0 -0.0021(18) -0.017(3) 0 0.0017(12) 0 -0.007(3) 0 -0.003(2) -0.10(4) 0 -0.012(3) 0 -0.002(3)

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
V1x1 V1 x 1
V1y1 V1 y 1
V1z1 V1 z 1
V2x1 V2 x 1
V2y1 V2 y 1
V2z1 V2 z 1
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
V1x1 0 0.0065(4)
V1y1 0 0
V1z1 0 0.0003(6)
V2x1 0 -0.0059(4)
V2y1 0 0
V2z1 0 0.0001(6)
O1x1 0 -0.0004(3)
O1y1 0.0039(8) 0
O1z1 0 -0.0004(6)
O2x1 0 0.0008(3)
O2y1 0.0003(10) 0
O2z1 0 0.0001(5)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
V1U111 V1 U11 1
V1U221 V1 U22 1
V1U331 V1 U33 1
V1U121 V1 U12 1
V1U131 V1 U13 1
V1U231 V1 U23 1
V2U111 V2 U11 1
V2U221 V2 U22 1
V2U331 V2 U33 1
V2U121 V2 U12 1
V2U131 V2 U13 1
V2U231 V2 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
O1U111 O2 U11 1
O1U221 O2 U22 1
O1U331 O2 U33 1
O1U121 O2 U12 1
O1U131 O2 U13 1
O1U231 O2 U23 1

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
V1U111 0 0
V1U221 0 0
V1U331 0 0
V1U121 0.0007(9) 0
V1U131 0 0
V1U231 0.0012(14) 0
V2U111 0 0
V2U221 0 0
V2U331 0 0
V2U121 -0.0001(11) 0
V2U131 0 0
V2U231 -0.0004(16) 0
O1U111 0 -0.0009(11)
O1U221 0 -0.0002(10)
O1U331 0 -0.0004(13)
O1U121 0.0012(7) 0
O1U131 0 0.0012(15)
O1U231 -0.0024(14) 0
O1U111 0 0.0006(16)
O1U221 0 -0.0001(13)
O1U331 0 0.0020(17)
O1U121 -0.0008(7) 0
O1U131 0 -0.0004(9)
O1U231 -0.0004(12) 0

Modulated anharmonic ADPs (C coefficients): [ Help ]

Atom site label Tensor element Wave vector code Cos coeff. Sin coeff.
V1 C111 1 0 -0.048(2)
V1 C112 1 0 0
V1 C113 1 0 0.006(2)
V1 C122 1 0 -0.015(4)
V1 C123 1 0 0
V1 C133 1 0 -0.0037(13)
V1 C222 1 0 0
V1 C223 1 0 0.000(5)
V1 C233 1 0 0
V1 C333 1 0 0.002(3)
V2 C111 1 0 0.022(3)
V2 C112 1 0 0
V2 C113 1 0 -0.004(2)
V2 C122 1 0 0.016(5)
V2 C123 1 0 0
V2 C133 1 0 0.0020(12)
V2 C222 1 0 0
V2 C223 1 0 0.001(6)
V2 C233 1 0 0
V2 C333 1 0 0.000(4)

Modulated anharmonic ADPs (D coefficients): [ Help ]

Atom site label Tensor element Wave vector code Cos coeff. Sin coeff.
V1 D1111 1 0 0
V1 D1112 1 0.000(3) 0
V1 D1113 1 0 0
V1 D1122 1 0 0
V1 D1123 1 0.002(2) 0
V1 D1133 1 0 0
V1 D1222 1 0.008(9) 0
V1 D1223 1 0 0
V1 D1233 1 -0.0002(12) 0
V1 D1333 1 0 0
V1 D2222 1 0 0
V1 D2223 1 0.007(11) 0
V1 D2233 1 0 0
V1 D2333 1 0.000(4) 0
V1 D3333 1 0 0
V2 D1111 1 0 0
V2 D1112 1 0.006(3) 0
V2 D1113 1 0 0
V2 D1122 1 0 0
V2 D1123 1 -0.002(3) 0
V2 D1133 1 0 0
V2 D1222 1 -0.004(10) 0
V2 D1223 1 0 0
V2 D1233 1 0.0004(15) 0
V2 D1333 1 0 0
V2 D2222 1 0 0
V2 D2223 1 0.005(13) 0
V2 D2233 1 0 0
V2 D2333 1 -0.002(4) 0
V2 D3333 1 0 0