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The Pm\bar{3}m to R\bar{3}c high-pressure transition of NbO2F has been studied in detail using diamond anvil cells and synchrotron X-ray radiation. The transition starts at 0.28 GPa and is complete at 0.65 GPa. The bulk modulus for the cubic phase became 24.8 (11) GPa, which is roughly two times higher than for the rhombohedral phase.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889800007275/os0052sup1.cif
Contains datablocks os0052, os0052_0.07GPa, os0052_0.08GPa, os0052_0.13GPa, os0052_0.14GPa, os0052_0.18GPa, os0052_0.23GPa, os0052_0.28GPa, os0052_0.33GPa, os0052_0.34GPa, os0052_0.39GPa, os0052_0.48GPa, os0052_0.49GPa, os0052_0.58GPa, os0052_0.71GPa, os0052_0.86GPa, os0052_1.40GPa, os0052_2.26GPa

txt

Text file https://doi.org/10.1107/S0021889800007275/os0052sup2.txt
Two-theta versus intensity

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052Isup3.rtv
0.07GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052IIsup4.rtv
0.08GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052IIIsup5.rtv
0.13GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052IVsup6.rtv
0.14GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052Vsup7.rtv
0.18GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052VIsup8.rtv
0.23GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052VIIsup9.rtv
0.28GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052VIIIsup10.rtv
0.33GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052IXsup11.rtv
0.34GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052Xsup12.rtv
0.39GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XIsup13.rtv
0.48GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XIIsup14.rtv
0.49GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XIIIsup15.rtv
0.58GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XIVsup16.rtv
0.71GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XVsup17.rtv
0.86GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XVIsup18.rtv
1.40GPa

rtv

Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XVIIsup19.rtv
2.26GPa

txt

Text file https://doi.org/10.1107/S0021889800007275/os0052sup20.txt
Indexed powder diffraction patterns

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0021889800007275/os0052sup21.pdf
Observed and calculated diffraction patterns with difference plots for (a) cubic NbO2F at 0.07 GPa, and (b) rhombohedral NbO2F at 1.40 GPa

Computing details top

Figures top
[Figure 1]
[Figure 2]
(I) top
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8993 (1) Åwhite
V = 59.29 (1) Å3?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.002°, 2θmax = 17.999°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0042162 data points
Rwp = 0.006
Rexp = 0.006
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8993 (1) Å?, ? × ? × ? mm
V = 59.29 (1) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.002°, 2θmax = 17.999°, 2θstep = 0.007°
Refinement top
Rp = 0.004χ2 = NOT FOUND
Rwp = 0.0062162 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(II) top
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8973 (1) Åwhite
V = 59.20 (1) Å3?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.001°, 2θmax = 17.995°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0072187 data points
Rwp = 0.012
Rexp = 0.006
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8973 (1) Å?, ? × ? × ? mm
V = 59.20 (1) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.001°, 2θmax = 17.995°, 2θstep = 0.007°
Refinement top
Rp = 0.007χ2 = NOT FOUND
Rwp = 0.0122187 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(III) top
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8953 (1) Åwhite
V = 59.11 (1) Å3?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.001°, 2θmax = 17.497°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0062105 data points
Rwp = 0.011
Rexp = 0.006
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8953 (1) Å?, ? × ? × ? mm
V = 59.11 (1) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.001°, 2θmax = 17.497°, 2θstep = 0.007°
Refinement top
Rp = 0.006χ2 = NOT FOUND
Rwp = 0.0112105 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(IV) top
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8950 (1) Åwhite
V = 59.09 (1) Å3?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.005°, 2θmax = 17.494°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0052062 data points
Rwp = 0.009
Rexp = 0.006
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8950 (1) Å?, ? × ? × ? mm
V = 59.09 (1) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.005°, 2θmax = 17.494°, 2θstep = 0.007°
Refinement top
Rp = 0.005χ2 = NOT FOUND
Rwp = 0.0092062 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(V) top
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8933 (1) Åwhite
V = 59.01 (1) Å3?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.006°, 2θmax = 17.494°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0042086 data points
Rwp = 0.005
Rexp = 0.006
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8933 (1) Å?, ? × ? × ? mm
V = 59.01 (1) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.006°, 2θmax = 17.494°, 2θstep = 0.007°
Refinement top
Rp = 0.004χ2 = NOT FOUND
Rwp = 0.0052086 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(VI) top
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8915 (1) Åwhite
V = 58.93 (1) Å3?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.006°, 2θmax = 17.494°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0062086 data points
Rwp = 0.009
Rexp = 0.006
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8915 (1) Å?, ? × ? × ? mm
V = 58.93 (1) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.006°, 2θmax = 17.494°, 2θstep = 0.007°
Refinement top
Rp = 0.006χ2 = NOT FOUND
Rwp = 0.0092086 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(VII) top
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8884 (1) Åwhite
V = 58.79 (1) Å3?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.003°, 2θmax = 17.498°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0052084 data points
Rwp = 0.006
Rexp = 0.006
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8884 (1) Å?, ? × ? × ? mm
V = 58.79 (1) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.003°, 2θmax = 17.498°, 2θstep = 0.007°
Refinement top
Rp = 0.005χ2 = NOT FOUND
Rwp = 0.0062084 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(VIII) top
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8854 (1) Åwhite
V = 58.66 (1) Å3?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.004°, 2θmax = 17.495°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0152092 data points
Rwp = 0.035
Rexp = 0.006
Crystal data top
FNbO2Z = 1
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3mT = 297 K
a = 3.8854 (1) Å?, ? × ? × ? mm
V = 58.66 (1) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.004°, 2θmax = 17.495°, 2θstep = 0.007°
Refinement top
Rp = 0.015χ2 = NOT FOUND
Rwp = 0.0352092 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(IX) top
Crystal data top
FNbO2Z = 6
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3cT = 297 K
a = 5.4992 (9) Åwhite
c = 13.382 (9) Å?, ? × ? × ? mm
V = 350.5 (2) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.004°, 2θmax = 17.495°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0042092 data points
Rwp = 0.007
Rexp = 0.006
Crystal data top
FNbO2V = 350.5 (2) Å3
Mr = 143.9Z = 6
Trigonal, R3cSynchrotron radiation, λ = 0.3066 Å
a = 5.4992 (9) ÅT = 297 K
c = 13.382 (9) Å?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.004°, 2θmax = 17.495°, 2θstep = 0.007°
Refinement top
Rp = 0.004χ2 = NOT FOUND
Rwp = 0.0072092 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(X) top
Crystal data top
FNbO2Z = 6
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3cT = 297 K
a = 5.466 (4) Åwhite
c = 13.486 (16) Å?, ? × ? × ? mm
V = 348.9 (4) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.004°, 2θmax = 17.496°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.003? data points
Rwp = 0.005
Rexp = 0.006
Crystal data top
FNbO2V = 348.9 (4) Å3
Mr = 143.9Z = 6
Trigonal, R3cSynchrotron radiation, λ = 0.3066 Å
a = 5.466 (4) ÅT = 297 K
c = 13.486 (16) Å?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.004°, 2θmax = 17.496°, 2θstep = 0.007°
Refinement top
Rp = 0.003χ2 = NOT FOUND
Rwp = 0.005? data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(XI) top
Crystal data top
FNbO2Z = 6
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3cT = 297 K
a = 5.435 (4) Åwhite
c = 13.473 (13) Å?, ? × ? × ? mm
V = 344.6 (4) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.005°, 2θmax = 17.499°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0052102 data points
Rwp = 0.009
Rexp = 0.006
Crystal data top
FNbO2V = 344.6 (4) Å3
Mr = 143.9Z = 6
Trigonal, R3cSynchrotron radiation, λ = 0.3066 Å
a = 5.435 (4) ÅT = 297 K
c = 13.473 (13) Å?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.005°, 2θmax = 17.499°, 2θstep = 0.007°
Refinement top
Rp = 0.005χ2 = NOT FOUND
Rwp = 0.0092102 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(XII) top
Crystal data top
FNbO2Z = 6
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3cT = 297 K
a = 5.430 (6) Åwhite
c = 13.485 (12) Å?, ? × ? × ? mm
V = 344.4 (5) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.006°, 2θmax = 17.495°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0092095 data points
Rwp = 0.018
Rexp = 0.007
Crystal data top
FNbO2V = 344.4 (5) Å3
Mr = 143.9Z = 6
Trigonal, R3cSynchrotron radiation, λ = 0.3066 Å
a = 5.430 (6) ÅT = 297 K
c = 13.485 (12) Å?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.006°, 2θmax = 17.495°, 2θstep = 0.007°
Refinement top
Rp = 0.009χ2 = NOT FOUND
Rwp = 0.0182095 data points
Rexp = 0.007
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(XIII) top
Crystal data top
FNbO2Z = 6
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3cT = 297 K
a = 5.474 (4) Åwhite
c = 13.300 (17) Å?, ? × ? × ? mm
V = 345.1 (4) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.001°, 2θmax = 17.497°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0122105 data points
Rwp = 0.020
Rexp = 0.007
Crystal data top
FNbO2V = 345.1 (4) Å3
Mr = 143.9Z = 6
Trigonal, R3cSynchrotron radiation, λ = 0.3066 Å
a = 5.474 (4) ÅT = 297 K
c = 13.300 (17) Å?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.001°, 2θmax = 17.497°, 2θstep = 0.007°
Refinement top
Rp = 0.012χ2 = NOT FOUND
Rwp = 0.0202105 data points
Rexp = 0.007
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(XIV) top
Crystal data top
FNbO2Z = 6
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3cT = 297 K
a = 5.402 (3) Åwhite
c = 13.517 (10) Å?, ? × ? × ? mm
V = 341.5 (3) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.005°, 2θmax = 17.494°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0152086 data points
Rwp = 0.025
Rexp = 0.007
Crystal data top
FNbO2V = 341.5 (3) Å3
Mr = 143.9Z = 6
Trigonal, R3cSynchrotron radiation, λ = 0.3066 Å
a = 5.402 (3) ÅT = 297 K
c = 13.517 (10) Å?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.005°, 2θmax = 17.494°, 2θstep = 0.007°
Refinement top
Rp = 0.015χ2 = NOT FOUND
Rwp = 0.0252086 data points
Rexp = 0.007
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(XV) top
Crystal data top
FNbO2Z = 6
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3cT = 297 K
a = 5.385 (2) Åwhite
c = 13.524 (8) Å?, ? × ? × ? mm
V = 339.6 (3) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.001°, 2θmax = 17.498°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0162081 data points
Rwp = 0.026
Rexp = 0.007
Crystal data top
FNbO2V = 339.6 (3) Å3
Mr = 143.9Z = 6
Trigonal, R3cSynchrotron radiation, λ = 0.3066 Å
a = 5.385 (2) ÅT = 297 K
c = 13.524 (8) Å?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.001°, 2θmax = 17.498°, 2θstep = 0.007°
Refinement top
Rp = 0.016χ2 = NOT FOUND
Rwp = 0.0262081 data points
Rexp = 0.007
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(XVI) top
Crystal data top
FNbO2Z = 6
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3cT = 297 K
a = 5.321 (3) Åwhite
c = 13.546 (9) Å?, ? × ? × ? mm
V = 332.2 (3) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.002°, 2θmax = 17.499°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0202090 data points
Rwp = 0.033
Rexp = 0.006
Crystal data top
FNbO2V = 332.2 (3) Å3
Mr = 143.9Z = 6
Trigonal, R3cSynchrotron radiation, λ = 0.3066 Å
a = 5.321 (3) ÅT = 297 K
c = 13.546 (9) Å?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.002°, 2θmax = 17.499°, 2θstep = 0.007°
Refinement top
Rp = 0.020χ2 = NOT FOUND
Rwp = 0.0332090 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*
(XVII) top
Crystal data top
FNbO2Z = 6
Mr = 143.9Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3cT = 297 K
a = 5.2323 (7) Åwhite
c = 13.5810 (18) Å?, ? × ? × ? mm
V = 322.00 (7) Å3
Data collection top
Synchrotron
diffractometer
2θmin = 3.006°, 2θmax = 17.494°, 2θstep = 0.007°
Radiation source: synchrotron
Refinement top
Refinement on F2χ2 = NOT FOUND
Rp = 0.0252086 data points
Rwp = 0.041
Rexp = 0.006
Crystal data top
FNbO2V = 322.00 (7) Å3
Mr = 143.9Z = 6
Trigonal, R3cSynchrotron radiation, λ = 0.3066 Å
a = 5.2323 (7) ÅT = 297 K
c = 13.5810 (18) Å?, ? × ? × ? mm
Data collection top
Synchrotron
diffractometer
2θmin = 3.006°, 2θmax = 17.494°, 2θstep = 0.007°
Refinement top
Rp = 0.025χ2 = NOT FOUND
Rwp = 0.0412086 data points
Rexp = 0.006
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Nb10.00.00.00.025*

Experimental details

(I)(II)(III)(IV)
Crystal data
Chemical formulaFNbO2FNbO2FNbO2FNbO2
Mr143.9143.9143.9143.9
Crystal system, space groupCubic, Pm3mCubic, Pm3mCubic, Pm3mCubic, Pm3m
Temperature (K)297297297297
a, b, c (Å)3.8993 (1), 3.8993, 3.89933.8973 (1), 3.8973, 3.89733.8953 (1), 3.8953, 3.89533.8950 (1), 3.8950, 3.8950
α, β, γ (°)90, 90, 9090, 90, 9090, 90, 9090, 90, 90
V3)59.29 (1)59.20 (1)59.11 (1)59.09 (1)
Z1111
Radiation typeSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 Å
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
DiffractometerSynchrotron
diffractometer
Synchrotron
diffractometer
Synchrotron
diffractometer
Synchrotron
diffractometer
Specimen mounting????
Data collection mode????
Scan method????
2θ values (°)2θmin = 3.002 2θmax = 17.999 2θstep = 0.0072θmin = 3.001 2θmax = 17.995 2θstep = 0.0072θmin = 3.001 2θmax = 17.497 2θstep = 0.0072θmin = 3.005 2θmax = 17.494 2θstep = 0.007
Refinement
R factors and goodness of fitRp = 0.004, Rwp = 0.006, Rexp = 0.006, χ2 = NOT FOUNDRp = 0.007, Rwp = 0.012, Rexp = 0.006, χ2 = NOT FOUNDRp = 0.006, Rwp = 0.011, Rexp = 0.006, χ2 = NOT FOUNDRp = 0.005, Rwp = 0.009, Rexp = 0.006, χ2 = NOT FOUND
No. of data points2162218721052062
No. of parameters????
No. of restraints????


(V)(VI)(VII)(VIII)
Crystal data
Chemical formulaFNbO2FNbO2FNbO2FNbO2
Mr143.9143.9143.9143.9
Crystal system, space groupCubic, Pm3mCubic, Pm3mCubic, Pm3mCubic, Pm3m
Temperature (K)297297297297
a, b, c (Å)3.8933 (1), 3.8933, 3.89333.8915 (1), 3.8915, 3.89153.8884 (1), 3.8884, 3.88843.8854 (1), 3.8854, 3.8854
α, β, γ (°)90, 90, 9090, 90, 9090, 90, 9090, 90, 90
V3)59.01 (1)58.93 (1)58.79 (1)58.66 (1)
Z1111
Radiation typeSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 Å
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
DiffractometerSynchrotron
diffractometer
Synchrotron
diffractometer
Synchrotron
diffractometer
Synchrotron
diffractometer
Specimen mounting????
Data collection mode????
Scan method????
2θ values (°)2θmin = 3.006 2θmax = 17.494 2θstep = 0.0072θmin = 3.006 2θmax = 17.494 2θstep = 0.0072θmin = 3.003 2θmax = 17.498 2θstep = 0.0072θmin = 3.004 2θmax = 17.495 2θstep = 0.007
Refinement
R factors and goodness of fitRp = 0.004, Rwp = 0.005, Rexp = 0.006, χ2 = NOT FOUNDRp = 0.006, Rwp = 0.009, Rexp = 0.006, χ2 = NOT FOUNDRp = 0.005, Rwp = 0.006, Rexp = 0.006, χ2 = NOT FOUNDRp = 0.015, Rwp = 0.035, Rexp = 0.006, χ2 = NOT FOUND
No. of data points2086208620842092
No. of parameters????
No. of restraints????


(IX)(X)(XI)(XII)
Crystal data
Chemical formulaFNbO2FNbO2FNbO2FNbO2
Mr143.9143.9143.9143.9
Crystal system, space groupTrigonal, R3cTrigonal, R3cTrigonal, R3cTrigonal, R3c
Temperature (K)297297297297
a, b, c (Å)5.4992 (9), 5.4992, 13.382 (9)5.466 (4), 5.466, 13.486 (16)5.435 (4), 5.430, 13.473 (13)5.430 (6), 5.430, 13.485 (12)
α, β, γ (°)90, 90, 12090, 90, 12090, 90, 12090, 90, 120
V3)350.5 (2)348.9 (4)344.6 (4)344.4 (5)
Z6666
Radiation typeSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 Å
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
DiffractometerSynchrotron
diffractometer
Synchrotron
diffractometer
Synchrotron
diffractometer
Synchrotron
diffractometer
Specimen mounting????
Data collection mode????
Scan method????
2θ values (°)2θmin = 3.004 2θmax = 17.495 2θstep = 0.0072θmin = 3.004 2θmax = 17.496 2θstep = 0.0072θmin = 3.005 2θmax = 17.499 2θstep = 0.0072θmin = 3.006 2θmax = 17.495 2θstep = 0.007
Refinement
R factors and goodness of fitRp = 0.004, Rwp = 0.007, Rexp = 0.006, χ2 = NOT FOUNDRp = 0.003, Rwp = 0.005, Rexp = 0.006, χ2 = NOT FOUNDRp = 0.005, Rwp = 0.009, Rexp = 0.006, χ2 = NOT FOUNDRp = 0.009, Rwp = 0.018, Rexp = 0.007, χ2 = NOT FOUND
No. of data points2092?21022095
No. of parameters????
No. of restraints????


(XIII)(XIV)(XV)(XVI)
Crystal data
Chemical formulaFNbO2FNbO2FNbO2FNbO2
Mr143.9143.9143.9143.9
Crystal system, space groupTrigonal, R3cTrigonal, R3cTrigonal, R3cTrigonal, R3c
Temperature (K)297297297297
a, b, c (Å)5.474 (4), 5.474, 13.300 (17)5.402 (3), 5.402, 13.517 (10)5.385 (2), 5.385, 13.524 (8)5.321 (3), 5.321, 13.546 (9)
α, β, γ (°)90, 90, 12090, 90, 12090, 90, 12090, 90, 120
V3)345.1 (4)341.5 (3)339.6 (3)332.2 (3)
Z6666
Radiation typeSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 ÅSynchrotron, λ = 0.3066 Å
Specimen shape, size (mm)?, ? × ? × ??, ? × ? × ??, ? × ? × ??, ? × ? × ?
Data collection
DiffractometerSynchrotron
diffractometer
Synchrotron
diffractometer
Synchrotron
diffractometer
Synchrotron
diffractometer
Specimen mounting????
Data collection mode????
Scan method????
2θ values (°)2θmin = 3.001 2θmax = 17.497 2θstep = 0.0072θmin = 3.005 2θmax = 17.494 2θstep = 0.0072θmin = 3.001 2θmax = 17.498 2θstep = 0.0072θmin = 3.002 2θmax = 17.499 2θstep = 0.007
Refinement
R factors and goodness of fitRp = 0.012, Rwp = 0.020, Rexp = 0.007, χ2 = NOT FOUNDRp = 0.015, Rwp = 0.025, Rexp = 0.007, χ2 = NOT FOUNDRp = 0.016, Rwp = 0.026, Rexp = 0.007, χ2 = NOT FOUNDRp = 0.020, Rwp = 0.033, Rexp = 0.006, χ2 = NOT FOUND
No. of data points2105208620812090
No. of parameters????
No. of restraints????


(XVII)
Crystal data
Chemical formulaFNbO2
Mr143.9
Crystal system, space groupTrigonal, R3c
Temperature (K)297
a, b, c (Å)5.2323 (7), 5.2323, 13.5810 (18)
α, β, γ (°)90, 90, 120
V3)322.00 (7)
Z6
Radiation typeSynchrotron, λ = 0.3066 Å
Specimen shape, size (mm)?, ? × ? × ?
Data collection
DiffractometerSynchrotron
diffractometer
Specimen mounting?
Data collection mode?
Scan method?
2θ values (°)2θmin = 3.006 2θmax = 17.494 2θstep = 0.007
Refinement
R factors and goodness of fitRp = 0.025, Rwp = 0.041, Rexp = 0.006, χ2 = NOT FOUND
No. of data points2086
No. of parameters?
No. of restraints?

 

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