High-pressure studies of the cubic to rhombohedral transformation in NbO2F

Carlson, S.

doi:10.1107/S0021889800007275

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High-pressure studies of the cubic to rhombohedral transformation in NbO₂F

S. Carlson

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.

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Supporting information

	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
	Text file https://doi.org/10.1107/S0021889800007275/os0052sup2.txt Two-theta versus intensity
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052Isup3.rtv 0.07GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052IIsup4.rtv 0.08GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052IIIsup5.rtv 0.13GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052IVsup6.rtv 0.14GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052Vsup7.rtv 0.18GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052VIsup8.rtv 0.23GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052VIIsup9.rtv 0.28GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052VIIIsup10.rtv 0.33GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052IXsup11.rtv 0.34GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052Xsup12.rtv 0.39GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XIsup13.rtv 0.48GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XIIsup14.rtv 0.49GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XIIIsup15.rtv 0.58GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XIVsup16.rtv 0.71GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XVsup17.rtv 0.86GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XVIsup18.rtv 1.40GPa
	Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889800007275/os0052XVIIsup19.rtv 2.26GPa
	Text file https://doi.org/10.1107/S0021889800007275/os0052sup20.txt Indexed powder diffraction patterns
	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

(I) top

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8993 (1) Å	white
V = 59.29 (1) Å³	?, ? × ? × ? mm

Data collection top

Synchrotron diffractometer	2θ_min = 3.002°, 2θ_max = 17.999°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.004	2162 data points
R_wp = 0.006
R_exp = 0.006

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8993 (1) Å	?, ? × ? × ? mm
V = 59.29 (1) Å³

Data collection top

Synchrotron
diffractometer

2θ_min = 3.002°, 2θ_max = 17.999°, 2θ_step = 0.007°

Refinement top

R_p = 0.004	χ² = NOT FOUND
R_wp = 0.006	2162 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(II) top

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8973 (1) Å	white
V = 59.20 (1) Å³	?, ? × ? × ? mm

Data collection top

Synchrotron diffractometer	2θ_min = 3.001°, 2θ_max = 17.995°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.007	2187 data points
R_wp = 0.012
R_exp = 0.006

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8973 (1) Å	?, ? × ? × ? mm
V = 59.20 (1) Å³

Data collection top

Synchrotron
diffractometer

2θ_min = 3.001°, 2θ_max = 17.995°, 2θ_step = 0.007°

Refinement top

R_p = 0.007	χ² = NOT FOUND
R_wp = 0.012	2187 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(III) top

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8953 (1) Å	white
V = 59.11 (1) Å³	?, ? × ? × ? mm

Data collection top

Synchrotron diffractometer	2θ_min = 3.001°, 2θ_max = 17.497°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.006	2105 data points
R_wp = 0.011
R_exp = 0.006

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8953 (1) Å	?, ? × ? × ? mm
V = 59.11 (1) Å³

Data collection top

Synchrotron
diffractometer

2θ_min = 3.001°, 2θ_max = 17.497°, 2θ_step = 0.007°

Refinement top

R_p = 0.006	χ² = NOT FOUND
R_wp = 0.011	2105 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(IV) top

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8950 (1) Å	white
V = 59.09 (1) Å³	?, ? × ? × ? mm

Data collection top

Synchrotron diffractometer	2θ_min = 3.005°, 2θ_max = 17.494°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.005	2062 data points
R_wp = 0.009
R_exp = 0.006

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8950 (1) Å	?, ? × ? × ? mm
V = 59.09 (1) Å³

Data collection top

Synchrotron
diffractometer

2θ_min = 3.005°, 2θ_max = 17.494°, 2θ_step = 0.007°

Refinement top

R_p = 0.005	χ² = NOT FOUND
R_wp = 0.009	2062 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(V) top

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8933 (1) Å	white
V = 59.01 (1) Å³	?, ? × ? × ? mm

Data collection top

Synchrotron diffractometer	2θ_min = 3.006°, 2θ_max = 17.494°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.004	2086 data points
R_wp = 0.005
R_exp = 0.006

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8933 (1) Å	?, ? × ? × ? mm
V = 59.01 (1) Å³

Data collection top

Synchrotron
diffractometer

2θ_min = 3.006°, 2θ_max = 17.494°, 2θ_step = 0.007°

Refinement top

R_p = 0.004	χ² = NOT FOUND
R_wp = 0.005	2086 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(VI) top

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8915 (1) Å	white
V = 58.93 (1) Å³	?, ? × ? × ? mm

Data collection top

Synchrotron diffractometer	2θ_min = 3.006°, 2θ_max = 17.494°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.006	2086 data points
R_wp = 0.009
R_exp = 0.006

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8915 (1) Å	?, ? × ? × ? mm
V = 58.93 (1) Å³

Data collection top

Synchrotron
diffractometer

2θ_min = 3.006°, 2θ_max = 17.494°, 2θ_step = 0.007°

Refinement top

R_p = 0.006	χ² = NOT FOUND
R_wp = 0.009	2086 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(VII) top

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8884 (1) Å	white
V = 58.79 (1) Å³	?, ? × ? × ? mm

Data collection top

Synchrotron diffractometer	2θ_min = 3.003°, 2θ_max = 17.498°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.005	2084 data points
R_wp = 0.006
R_exp = 0.006

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8884 (1) Å	?, ? × ? × ? mm
V = 58.79 (1) Å³

Data collection top

Synchrotron
diffractometer

2θ_min = 3.003°, 2θ_max = 17.498°, 2θ_step = 0.007°

Refinement top

R_p = 0.005	χ² = NOT FOUND
R_wp = 0.006	2084 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(VIII) top

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8854 (1) Å	white
V = 58.66 (1) Å³	?, ? × ? × ? mm

Data collection top

Synchrotron diffractometer	2θ_min = 3.004°, 2θ_max = 17.495°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.015	2092 data points
R_wp = 0.035
R_exp = 0.006

Crystal data top

FNbO₂	Z = 1
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Cubic, Pm3m	T = 297 K
a = 3.8854 (1) Å	?, ? × ? × ? mm
V = 58.66 (1) Å³

Data collection top

Synchrotron
diffractometer

2θ_min = 3.004°, 2θ_max = 17.495°, 2θ_step = 0.007°

Refinement top

R_p = 0.015	χ² = NOT FOUND
R_wp = 0.035	2092 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(IX) top

Crystal data top

FNbO₂	Z = 6
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3c	T = 297 K
a = 5.4992 (9) Å	white
c = 13.382 (9) Å	?, ? × ? × ? mm
V = 350.5 (2) Å³

Data collection top

Synchrotron diffractometer	2θ_min = 3.004°, 2θ_max = 17.495°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.004	2092 data points
R_wp = 0.007
R_exp = 0.006

Crystal data top

FNbO₂	V = 350.5 (2) Å³
M_r = 143.9	Z = 6
Trigonal, R3c	Synchrotron radiation, λ = 0.3066 Å
a = 5.4992 (9) Å	T = 297 K
c = 13.382 (9) Å	?, ? × ? × ? mm

Data collection top

Synchrotron
diffractometer

2θ_min = 3.004°, 2θ_max = 17.495°, 2θ_step = 0.007°

Refinement top

R_p = 0.004	χ² = NOT FOUND
R_wp = 0.007	2092 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(X) top

Crystal data top

FNbO₂	Z = 6
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3c	T = 297 K
a = 5.466 (4) Å	white
c = 13.486 (16) Å	?, ? × ? × ? mm
V = 348.9 (4) Å³

Data collection top

Synchrotron diffractometer	2θ_min = 3.004°, 2θ_max = 17.496°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.003	? data points
R_wp = 0.005
R_exp = 0.006

Crystal data top

FNbO₂	V = 348.9 (4) Å³
M_r = 143.9	Z = 6
Trigonal, R3c	Synchrotron radiation, λ = 0.3066 Å
a = 5.466 (4) Å	T = 297 K
c = 13.486 (16) Å	?, ? × ? × ? mm

Data collection top

Synchrotron
diffractometer

2θ_min = 3.004°, 2θ_max = 17.496°, 2θ_step = 0.007°

Refinement top

R_p = 0.003	χ² = NOT FOUND
R_wp = 0.005	? data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(XI) top

Crystal data top

FNbO₂	Z = 6
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3c	T = 297 K
a = 5.435 (4) Å	white
c = 13.473 (13) Å	?, ? × ? × ? mm
V = 344.6 (4) Å³

Data collection top

Synchrotron diffractometer	2θ_min = 3.005°, 2θ_max = 17.499°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.005	2102 data points
R_wp = 0.009
R_exp = 0.006

Crystal data top

FNbO₂	V = 344.6 (4) Å³
M_r = 143.9	Z = 6
Trigonal, R3c	Synchrotron radiation, λ = 0.3066 Å
a = 5.435 (4) Å	T = 297 K
c = 13.473 (13) Å	?, ? × ? × ? mm

Data collection top

Synchrotron
diffractometer

2θ_min = 3.005°, 2θ_max = 17.499°, 2θ_step = 0.007°

Refinement top

R_p = 0.005	χ² = NOT FOUND
R_wp = 0.009	2102 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(XII) top

Crystal data top

FNbO₂	Z = 6
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3c	T = 297 K
a = 5.430 (6) Å	white
c = 13.485 (12) Å	?, ? × ? × ? mm
V = 344.4 (5) Å³

Data collection top

Synchrotron diffractometer	2θ_min = 3.006°, 2θ_max = 17.495°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.009	2095 data points
R_wp = 0.018
R_exp = 0.007

Crystal data top

FNbO₂	V = 344.4 (5) Å³
M_r = 143.9	Z = 6
Trigonal, R3c	Synchrotron radiation, λ = 0.3066 Å
a = 5.430 (6) Å	T = 297 K
c = 13.485 (12) Å	?, ? × ? × ? mm

Data collection top

Synchrotron
diffractometer

2θ_min = 3.006°, 2θ_max = 17.495°, 2θ_step = 0.007°

Refinement top

R_p = 0.009	χ² = NOT FOUND
R_wp = 0.018	2095 data points
R_exp = 0.007

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(XIII) top

Crystal data top

FNbO₂	Z = 6
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3c	T = 297 K
a = 5.474 (4) Å	white
c = 13.300 (17) Å	?, ? × ? × ? mm
V = 345.1 (4) Å³

Data collection top

Synchrotron diffractometer	2θ_min = 3.001°, 2θ_max = 17.497°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.012	2105 data points
R_wp = 0.020
R_exp = 0.007

Crystal data top

FNbO₂	V = 345.1 (4) Å³
M_r = 143.9	Z = 6
Trigonal, R3c	Synchrotron radiation, λ = 0.3066 Å
a = 5.474 (4) Å	T = 297 K
c = 13.300 (17) Å	?, ? × ? × ? mm

Data collection top

Synchrotron
diffractometer

2θ_min = 3.001°, 2θ_max = 17.497°, 2θ_step = 0.007°

Refinement top

R_p = 0.012	χ² = NOT FOUND
R_wp = 0.020	2105 data points
R_exp = 0.007

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(XIV) top

Crystal data top

FNbO₂	Z = 6
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3c	T = 297 K
a = 5.402 (3) Å	white
c = 13.517 (10) Å	?, ? × ? × ? mm
V = 341.5 (3) Å³

Data collection top

Synchrotron diffractometer	2θ_min = 3.005°, 2θ_max = 17.494°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.015	2086 data points
R_wp = 0.025
R_exp = 0.007

Crystal data top

FNbO₂	V = 341.5 (3) Å³
M_r = 143.9	Z = 6
Trigonal, R3c	Synchrotron radiation, λ = 0.3066 Å
a = 5.402 (3) Å	T = 297 K
c = 13.517 (10) Å	?, ? × ? × ? mm

Data collection top

Synchrotron
diffractometer

2θ_min = 3.005°, 2θ_max = 17.494°, 2θ_step = 0.007°

Refinement top

R_p = 0.015	χ² = NOT FOUND
R_wp = 0.025	2086 data points
R_exp = 0.007

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(XV) top

Crystal data top

FNbO₂	Z = 6
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3c	T = 297 K
a = 5.385 (2) Å	white
c = 13.524 (8) Å	?, ? × ? × ? mm
V = 339.6 (3) Å³

Data collection top

Synchrotron diffractometer	2θ_min = 3.001°, 2θ_max = 17.498°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.016	2081 data points
R_wp = 0.026
R_exp = 0.007

Crystal data top

FNbO₂	V = 339.6 (3) Å³
M_r = 143.9	Z = 6
Trigonal, R3c	Synchrotron radiation, λ = 0.3066 Å
a = 5.385 (2) Å	T = 297 K
c = 13.524 (8) Å	?, ? × ? × ? mm

Data collection top

Synchrotron
diffractometer

2θ_min = 3.001°, 2θ_max = 17.498°, 2θ_step = 0.007°

Refinement top

R_p = 0.016	χ² = NOT FOUND
R_wp = 0.026	2081 data points
R_exp = 0.007

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(XVI) top

Crystal data top

FNbO₂	Z = 6
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3c	T = 297 K
a = 5.321 (3) Å	white
c = 13.546 (9) Å	?, ? × ? × ? mm
V = 332.2 (3) Å³

Data collection top

Synchrotron diffractometer	2θ_min = 3.002°, 2θ_max = 17.499°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.020	2090 data points
R_wp = 0.033
R_exp = 0.006

Crystal data top

FNbO₂	V = 332.2 (3) Å³
M_r = 143.9	Z = 6
Trigonal, R3c	Synchrotron radiation, λ = 0.3066 Å
a = 5.321 (3) Å	T = 297 K
c = 13.546 (9) Å	?, ? × ? × ? mm

Data collection top

Synchrotron
diffractometer

2θ_min = 3.002°, 2θ_max = 17.499°, 2θ_step = 0.007°

Refinement top

R_p = 0.020	χ² = NOT FOUND
R_wp = 0.033	2090 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

(XVII) top

Crystal data top

FNbO₂	Z = 6
M_r = 143.9	Synchrotron radiation, λ = 0.3066 Å
Trigonal, R3c	T = 297 K
a = 5.2323 (7) Å	white
c = 13.5810 (18) Å	?, ? × ? × ? mm
V = 322.00 (7) Å³

Data collection top

Synchrotron diffractometer	2θ_min = 3.006°, 2θ_max = 17.494°, 2θ_step = 0.007°
Radiation source: synchrotron

Refinement top

Refinement on F²	χ² = NOT FOUND
R_p = 0.025	2086 data points
R_wp = 0.041
R_exp = 0.006

Crystal data top

FNbO₂	V = 322.00 (7) Å³
M_r = 143.9	Z = 6
Trigonal, R3c	Synchrotron radiation, λ = 0.3066 Å
a = 5.2323 (7) Å	T = 297 K
c = 13.5810 (18) Å	?, ? × ? × ? mm

Data collection top

Synchrotron
diffractometer

2θ_min = 3.006°, 2θ_max = 17.494°, 2θ_step = 0.007°

Refinement top

R_p = 0.025	χ² = NOT FOUND
R_wp = 0.041	2086 data points
R_exp = 0.006

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nb1	0.0	0.0	0.0	0.025*

Experimental details

	(I)	(II)	(III)	(IV)
Crystal data
Chemical formula	FNbO₂	FNbO₂	FNbO₂	FNbO₂
M_r	143.9	143.9	143.9	143.9
Crystal system, space group	Cubic, Pm3m	Cubic, Pm3m	Cubic, Pm3m	Cubic, Pm3m
Temperature (K)	297	297	297	297
a, b, c (Å)	3.8993 (1), 3.8993, 3.8993	3.8973 (1), 3.8973, 3.8973	3.8953 (1), 3.8953, 3.8953	3.8950 (1), 3.8950, 3.8950
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	59.29 (1)	59.20 (1)	59.11 (1)	59.09 (1)
Z	1	1	1	1
Radiation type	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	Synchrotron diffractometer	Synchrotron diffractometer	Synchrotron diffractometer	Synchrotron diffractometer
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = 3.002 2θ_max = 17.999 2θ_step = 0.007	2θ_min = 3.001 2θ_max = 17.995 2θ_step = 0.007	2θ_min = 3.001 2θ_max = 17.497 2θ_step = 0.007	2θ_min = 3.005 2θ_max = 17.494 2θ_step = 0.007

Refinement
R factors and goodness of fit	R_p = 0.004, R_wp = 0.006, R_exp = 0.006, χ² = NOT FOUND	R_p = 0.007, R_wp = 0.012, R_exp = 0.006, χ² = NOT FOUND	R_p = 0.006, R_wp = 0.011, R_exp = 0.006, χ² = NOT FOUND	R_p = 0.005, R_wp = 0.009, R_exp = 0.006, χ² = NOT FOUND
No. of data points	2162	2187	2105	2062
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?

	(V)	(VI)	(VII)	(VIII)
Crystal data
Chemical formula	FNbO₂	FNbO₂	FNbO₂	FNbO₂
M_r	143.9	143.9	143.9	143.9
Crystal system, space group	Cubic, Pm3m	Cubic, Pm3m	Cubic, Pm3m	Cubic, Pm3m
Temperature (K)	297	297	297	297
a, b, c (Å)	3.8933 (1), 3.8933, 3.8933	3.8915 (1), 3.8915, 3.8915	3.8884 (1), 3.8884, 3.8884	3.8854 (1), 3.8854, 3.8854
α, β, γ (°)	90, 90, 90	90, 90, 90	90, 90, 90	90, 90, 90
V (Å³)	59.01 (1)	58.93 (1)	58.79 (1)	58.66 (1)
Z	1	1	1	1
Radiation type	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	Synchrotron diffractometer	Synchrotron diffractometer	Synchrotron diffractometer	Synchrotron diffractometer
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = 3.006 2θ_max = 17.494 2θ_step = 0.007	2θ_min = 3.006 2θ_max = 17.494 2θ_step = 0.007	2θ_min = 3.003 2θ_max = 17.498 2θ_step = 0.007	2θ_min = 3.004 2θ_max = 17.495 2θ_step = 0.007

Refinement
R factors and goodness of fit	R_p = 0.004, R_wp = 0.005, R_exp = 0.006, χ² = NOT FOUND	R_p = 0.006, R_wp = 0.009, R_exp = 0.006, χ² = NOT FOUND	R_p = 0.005, R_wp = 0.006, R_exp = 0.006, χ² = NOT FOUND	R_p = 0.015, R_wp = 0.035, R_exp = 0.006, χ² = NOT FOUND
No. of data points	2086	2086	2084	2092
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?

	(IX)	(X)	(XI)	(XII)
Crystal data
Chemical formula	FNbO₂	FNbO₂	FNbO₂	FNbO₂
M_r	143.9	143.9	143.9	143.9
Crystal system, space group	Trigonal, R3c	Trigonal, R3c	Trigonal, R3c	Trigonal, R3c
Temperature (K)	297	297	297	297
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, 120	90, 90, 120	90, 90, 120	90, 90, 120
V (Å³)	350.5 (2)	348.9 (4)	344.6 (4)	344.4 (5)
Z	6	6	6	6
Radiation type	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	Synchrotron diffractometer	Synchrotron diffractometer	Synchrotron diffractometer	Synchrotron diffractometer
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = 3.004 2θ_max = 17.495 2θ_step = 0.007	2θ_min = 3.004 2θ_max = 17.496 2θ_step = 0.007	2θ_min = 3.005 2θ_max = 17.499 2θ_step = 0.007	2θ_min = 3.006 2θ_max = 17.495 2θ_step = 0.007

Refinement
R factors and goodness of fit	R_p = 0.004, R_wp = 0.007, R_exp = 0.006, χ² = NOT FOUND	R_p = 0.003, R_wp = 0.005, R_exp = 0.006, χ² = NOT FOUND	R_p = 0.005, R_wp = 0.009, R_exp = 0.006, χ² = NOT FOUND	R_p = 0.009, R_wp = 0.018, R_exp = 0.007, χ² = NOT FOUND
No. of data points	2092	?	2102	2095
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?

	(XIII)	(XIV)	(XV)	(XVI)
Crystal data
Chemical formula	FNbO₂	FNbO₂	FNbO₂	FNbO₂
M_r	143.9	143.9	143.9	143.9
Crystal system, space group	Trigonal, R3c	Trigonal, R3c	Trigonal, R3c	Trigonal, R3c
Temperature (K)	297	297	297	297
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, 120	90, 90, 120	90, 90, 120	90, 90, 120
V (Å³)	345.1 (4)	341.5 (3)	339.6 (3)	332.2 (3)
Z	6	6	6	6
Radiation type	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å	Synchrotron, λ = 0.3066 Å
Specimen shape, size (mm)	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?	?, ? × ? × ?

Data collection
Diffractometer	Synchrotron diffractometer	Synchrotron diffractometer	Synchrotron diffractometer	Synchrotron diffractometer
Specimen mounting	?	?	?	?
Data collection mode	?	?	?	?
Scan method	?	?	?	?
2θ values (°)	2θ_min = 3.001 2θ_max = 17.497 2θ_step = 0.007	2θ_min = 3.005 2θ_max = 17.494 2θ_step = 0.007	2θ_min = 3.001 2θ_max = 17.498 2θ_step = 0.007	2θ_min = 3.002 2θ_max = 17.499 2θ_step = 0.007

Refinement
R factors and goodness of fit	R_p = 0.012, R_wp = 0.020, R_exp = 0.007, χ² = NOT FOUND	R_p = 0.015, R_wp = 0.025, R_exp = 0.007, χ² = NOT FOUND	R_p = 0.016, R_wp = 0.026, R_exp = 0.007, χ² = NOT FOUND	R_p = 0.020, R_wp = 0.033, R_exp = 0.006, χ² = NOT FOUND
No. of data points	2105	2086	2081	2090
No. of parameters	?	?	?	?
No. of restraints	?	?	?	?

	(XVII)
Crystal data
Chemical formula	FNbO₂
M_r	143.9
Crystal system, space group	Trigonal, R3c
Temperature (K)	297
a, b, c (Å)	5.2323 (7), 5.2323, 13.5810 (18)
α, β, γ (°)	90, 90, 120
V (Å³)	322.00 (7)
Z	6
Radiation type	Synchrotron, λ = 0.3066 Å
Specimen shape, size (mm)	?, ? × ? × ?

Data collection
Diffractometer	Synchrotron diffractometer
Specimen mounting	?
Data collection mode	?
Scan method	?
2θ values (°)	2θ_min = 3.006 2θ_max = 17.494 2θ_step = 0.007

Refinement
R factors and goodness of fit	R_p = 0.025, R_wp = 0.041, R_exp = 0.006, χ² = NOT FOUND
No. of data points	2086
No. of parameters	?
No. of restraints	?

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