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I. G. Wood,
L. Vočadlo,
D. P. Dobson,
G. D. Price,
A. D. Fortes,
F. J. Cooper,
J. W. Neale,
A. M. Walker,
W. G. Marshall,
M. G. Tucker,
D. J. Francis,
H. J. Stone and
C. A. McCammon The ability to perform neutron diffraction studies at simultaneous high pressures and high temperatures is a relatively recent development. The suitability of this technique for determining P–V–T equations of state has been investigated by measuring the lattice parameters of Mg1−xFexO (x = 0.2, 0.3, 0.4), in the range P < 10.3 GPa and 300 < T < 986 K, by time-of-flight neutron powder diffraction. Pressures were determined using metallic Fe as a marker and temperatures were measured by neutron absorption resonance radiography. Within the resolution of the experiment, no evidence was found for any change in the temperature derivative of the isothermal incompressibility, ∂KT/∂T, with composition. By assuming that the equation-of-state parameters either varied linearly or were invariant with composition, the 60 measured state points were fitted simultaneously to a P–V–T–x equation of state, leading to values of ∂KT/∂T = −0.024 (9) GPa K−1 and of the isothermal Anderson–Grüneisen parameter δT = 4.0 (16) at 300 K. Two designs of simultaneous high-P/T cell were employed during this study. It appears that, by virtue of its extended pressure range, a design using toroidal gaskets is more suitable for equation-of-state studies than is the system described by Le Godec, Dove, Francis, Kohn, Marshall, Pawley, Price, Redfern, Rhodes, Ross, Schofield, Schooneveld, Syfosse, Tucker & Welch [Mineral. Mag. (2001), 65, 737–748].
Supporting information
| Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889808025417/ks5172sup1.cif Contains datablocks PRL42703_publ, PRL47388_ZRO2_publ, PRL42703_phase_1, PRL42703_phase_2, PRL47388_ZRO2_phase_1, PRL47388_ZRO2_phase_2, PRL47388_ZRO2_phase_3, PRL42703_p_01, PRL47388_ZRO2_p_01, PRL42703_overall, PRL47388_ZRO2_overall |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889808025417/ks5172PRL42703_p_01sup2.rtv Contains datablock PRL42703_p_01 |
| Structure factor file (CIF format) https://doi.org/10.1107/S0021889808025417/ks5172PRL42703_p_01sup3.hkl Contains datablock PRL42703_p_01 |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889808025417/ks5172PRL47388_ZRO2_p_01sup4.rtv Contains datablock PRL47388_ZRO2_p_01 |
| Structure factor file (CIF format) https://doi.org/10.1107/S0021889808025417/ks5172PRL47388_ZRO2_p_01sup5.hkl Contains datablock PRL47388_ZRO2_p_01 |
| Zip compressed file https://doi.org/10.1107/S0021889808025417/ks5172sup6.zip Supplementary data for Mg0.8Fe0.2O, Mg0.7Fe0.3O and Mg0.6Fe0.4O |
Crystal data top
Fe0.20Mg0.80O | V = 74.07 Å3 |
Mr = 46.62 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 4.19971 (13) Å | ?, ? × ? × ? mm |
Refinement top
Least-squares matrix: full | 2524 data points |
Rp = 0.283 | Profile function: TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2342 #2 (bet-0) = 0.025207 #3 (bet-1) = 0.028487
#4 (sig-0) = 0.0 #5 (sig-1) = 47.4 #6 (sig-2) = 9.9
#7 (gam-0) = 0.00 #8 (gam-1) = 9.53 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 14 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2342 #2 (bet-0) = 0.025207 #3 (bet-1) = 0.028487
#4 (sig-0) = 0.0 #5 (sig-1) = 73.3 #6 (sig-2) = 8.9
#7 (gam-0) = 0.00 #8 (gam-1) = 5.71 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.136 | 12 parameters |
Rexp = 0.092 | 0 restraints |
R(F2) = 0.15908 | (Δ/σ)max = 0.29 |
χ2 = 2.190 | Background function: GSAS Background function number 1 with 4 terms.
Shifted Chebyshev function of 1st kind
1: 0.238471 2: -2.329730E-02 3: 8.919900E-02 4: -5.781030E-02 |
Crystal data top
Fe0.20Mg0.80O | V = 74.07 Å3 |
Mr = 46.62 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 4.19971 (13) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.283 | 2524 data points |
Rwp = 0.136 | 12 parameters |
Rexp = 0.092 | 0 restraints |
R(F2) = 0.15908 | (Δ/σ)max = 0.29 |
χ2 = 2.190 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Mg | 0.0 | 0.0 | 0.0 | 0.0101 (11)* | 0.8 |
Fe | 0.0 | 0.0 | 0.0 | −0.0060 (3)* | 0.2 |
O | 0.5 | 0.5 | 0.5 | 0.0072 (5)* | |
Crystal data top
Fe | V = 22.92 Å3 |
Mr = 55.85 | Z = 2 |
Cubic, Im3m | ? radiation, λ = ? Å |
a = 2.8403 (3) Å | ?, ? × ? × ? mm |
Refinement top
Least-squares matrix: full | 2524 data points |
Rp = 0.283 | Profile function: TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2342 #2 (bet-0) = 0.025207 #3 (bet-1) = 0.028487
#4 (sig-0) = 0.0 #5 (sig-1) = 47.4 #6 (sig-2) = 9.9
#7 (gam-0) = 0.00 #8 (gam-1) = 9.53 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 14 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2342 #2 (bet-0) = 0.025207 #3 (bet-1) = 0.028487
#4 (sig-0) = 0.0 #5 (sig-1) = 73.3 #6 (sig-2) = 8.9
#7 (gam-0) = 0.00 #8 (gam-1) = 5.71 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.136 | 12 parameters |
Rexp = 0.092 | 0 restraints |
R(F2) = 0.15908 | (Δ/σ)max = 0.29 |
χ2 = 2.190 | Background function: GSAS Background function number 1 with 4 terms.
Shifted Chebyshev function of 1st kind
1: 0.238471 2: -2.329730E-02 3: 8.919900E-02 4: -5.781030E-02 |
Crystal data top
Fe | V = 22.92 Å3 |
Mr = 55.85 | Z = 2 |
Cubic, Im3m | ? radiation, λ = ? Å |
a = 2.8403 (3) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.283 | 2524 data points |
Rwp = 0.136 | 12 parameters |
Rexp = 0.092 | 0 restraints |
R(F2) = 0.15908 | (Δ/σ)max = 0.29 |
χ2 = 2.190 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
FE1 | 0.0 | 0.0 | 0.0 | 0.0081 (13)* | |
(PRL47388_ZRO2_phase_1)
top
Crystal data top
Fe0.30Mg0.70O | V = 73.54 Å3 |
Mr = 49.77 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 4.1896 (2) Å | ?, ? × ? × ? mm |
Refinement top
Least-squares matrix: full | 2524 data points |
Rp = 0.083 | Profile function: TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2342 #2 (bet-0) = 0.025207 #3 (bet-1) = 0.028487
#4 (sig-0) = 0.0 #5 (sig-1) = 203.9 #6 (sig-2) = -16.0
#7 (gam-0) = 0.00 #8 (gam-1) = 31.42 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2342 #2 (bet-0) = 0.025207 #3 (bet-1) = 0.028487
#4 (sig-0) = 0.0 #5 (sig-1) = 104.6 #6 (sig-2) = -34.9
#7 (gam-0) = 0.00 #8 (gam-1) = 25.65 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 14 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2248 #2 (bet-0) = 0.026918 #3 (bet-1) = 0.029309
#4 (sig-0) = 0.0 #5 (sig-1) = 71.8 #6 (sig-2) = 8.3
#7 (gam-0) = 0.00 #8 (gam-1) = 6.00 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.083 | 19 parameters |
Rexp = 0.048 | 0 restraints |
R(F2) = 0.38423 | (Δ/σ)max = 0.46 |
χ2 = 2.993 | Background function: GSAS Background function number 2 with 8 terms.
Cosine Fourier series
1: -13.9330 2: 27.0721 3: -21.7005 4: 15.3369
5: -8.91545 6: 4.30403 7: -1.50325 8: 0.342467 |
Crystal data top
Fe0.30Mg0.70O | V = 73.54 Å3 |
Mr = 49.77 | Z = 4 |
Cubic, Fm3m | ? radiation, λ = ? Å |
a = 4.1896 (2) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.083 | 2524 data points |
Rwp = 0.083 | 19 parameters |
Rexp = 0.048 | 0 restraints |
R(F2) = 0.38423 | (Δ/σ)max = 0.46 |
χ2 = 2.993 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Mg | 0.0 | 0.0 | 0.0 | 0.0072 (13)* | 0.7 |
Fe | 0.0 | 0.0 | 0.0 | 0.0072 (13)* | 0.3 |
O | 0.5 | 0.5 | 0.5 | 0.0086 (16)* | |
(PRL47388_ZRO2_phase_2)
top
Crystal data top
Fe | V = 22.60 Å3 |
Mr = 55.85 | Z = 2 |
Cubic, Im3m | ? radiation, λ = ? Å |
a = 2.8274 (4) Å | ?, ? × ? × ? mm |
Refinement top
Least-squares matrix: full | 2524 data points |
Rp = 0.083 | Profile function: TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2342 #2 (bet-0) = 0.025207 #3 (bet-1) = 0.028487
#4 (sig-0) = 0.0 #5 (sig-1) = 203.9 #6 (sig-2) = -16.0
#7 (gam-0) = 0.00 #8 (gam-1) = 31.42 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2342 #2 (bet-0) = 0.025207 #3 (bet-1) = 0.028487
#4 (sig-0) = 0.0 #5 (sig-1) = 104.6 #6 (sig-2) = -34.9
#7 (gam-0) = 0.00 #8 (gam-1) = 25.65 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 14 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2248 #2 (bet-0) = 0.026918 #3 (bet-1) = 0.029309
#4 (sig-0) = 0.0 #5 (sig-1) = 71.8 #6 (sig-2) = 8.3
#7 (gam-0) = 0.00 #8 (gam-1) = 6.00 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.083 | 19 parameters |
Rexp = 0.048 | 0 restraints |
R(F2) = 0.38423 | (Δ/σ)max = 0.46 |
χ2 = 2.993 | Background function: GSAS Background function number 2 with 8 terms.
Cosine Fourier series
1: -13.9330 2: 27.0721 3: -21.7005 4: 15.3369
5: -8.91545 6: 4.30403 7: -1.50325 8: 0.342467 |
Crystal data top
Fe | V = 22.60 Å3 |
Mr = 55.85 | Z = 2 |
Cubic, Im3m | ? radiation, λ = ? Å |
a = 2.8274 (4) Å | ?, ? × ? × ? mm |
Refinement top
Rp = 0.083 | 2524 data points |
Rwp = 0.083 | 19 parameters |
Rexp = 0.048 | 0 restraints |
R(F2) = 0.38423 | (Δ/σ)max = 0.46 |
χ2 = 2.993 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
FE1 | 0.0 | 0.0 | 0.0 | 0.005* | |
(PRL47388_ZRO2_phase_3)
top
Crystal data top
O2Zr | β = 100.16 (9)° |
Mr = 123.22 | V = 135.53 Å3 |
Monoclinic, P21/c | Z = 4 |
a = 5.213 (5) Å | ? radiation, λ = ? Å |
b = 4.967 (6) Å | ?, ? × ? × ? mm |
c = 5.318 (5) Å | |
Refinement top
Least-squares matrix: full | 2524 data points |
Rp = 0.083 | Profile function: TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2342 #2 (bet-0) = 0.025207 #3 (bet-1) = 0.028487
#4 (sig-0) = 0.0 #5 (sig-1) = 203.9 #6 (sig-2) = -16.0
#7 (gam-0) = 0.00 #8 (gam-1) = 31.42 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 21 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2342 #2 (bet-0) = 0.025207 #3 (bet-1) = 0.028487
#4 (sig-0) = 0.0 #5 (sig-1) = 104.6 #6 (sig-2) = -34.9
#7 (gam-0) = 0.00 #8 (gam-1) = 25.65 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0, TOF Profile function number 3 with 14 terms
Profile coefficients for exponential pseudovoigt
convolution Von Dreele, 1990 (unpublished)
#1 (alp ) = 0.2248 #2 (bet-0) = 0.026918 #3 (bet-1) = 0.029309
#4 (sig-0) = 0.0 #5 (sig-1) = 71.8 #6 (sig-2) = 8.3
#7 (gam-0) = 0.00 #8 (gam-1) = 6.00 #9 (gam-2) = 0.00
#10(gsf ) = 0.00 #11(g1ec ) = 0.00 #12(g2ec ) = 0.00
#13(rstr ) = 0.000 #14(rsta ) = 0.000 #15(rsca ) = 0.000
#16(L11) = 0.000 #17(L22) = 0.000 #18(L33) = 0.000
#19(L12) = 0.000 #20(L13) = 0.000 #21(L23) = 0.000
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0 |
Rwp = 0.083 | 19 parameters |
Rexp = 0.048 | 0 restraints |
R(F2) = 0.38423 | (Δ/σ)max = 0.46 |
χ2 = 2.993 | Background function: GSAS Background function number 2 with 8 terms.
Cosine Fourier series
1: -13.9330 2: 27.0721 3: -21.7005 4: 15.3369
5: -8.91545 6: 4.30403 7: -1.50325 8: 0.342467 |
Crystal data top
O2Zr | β = 100.16 (9)° |
Mr = 123.22 | V = 135.53 Å3 |
Monoclinic, P21/c | Z = 4 |
a = 5.213 (5) Å | ? radiation, λ = ? Å |
b = 4.967 (6) Å | ?, ? × ? × ? mm |
c = 5.318 (5) Å | |
Refinement top
Rp = 0.083 | 2524 data points |
Rwp = 0.083 | 19 parameters |
Rexp = 0.048 | 0 restraints |
R(F2) = 0.38423 | (Δ/σ)max = 0.46 |
χ2 = 2.993 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
ZR1 | 0.2758 | 0.0411 | 0.2082 | 0.01* | |
O2 | 0.0703 | 0.3359 | 0.3406 | 0.01* | |
O3 | 0.4423 | 0.7549 | 0.4789 | 0.01* | |
Experimental details
| (PRL42703_phase_1) | (PRL42703_phase_2) | (PRL47388_ZRO2_phase_1) | (PRL47388_ZRO2_phase_2) |
Crystal data |
Chemical formula | Fe0.20Mg0.80O | Fe | Fe0.30Mg0.70O | Fe |
Mr | 46.62 | 55.85 | 49.77 | 55.85 |
Crystal system, space group | Cubic, Fm3m | Cubic, Im3m | Cubic, Fm3m | Cubic, Im3m |
Temperature (K) | ? | ? | ? | ? |
a, b, c (Å) | 4.19971 (13), 4.19971, 4.19971 | 2.8403 (3), 2.84034, 2.84034 | 4.1896 (2), 4.18955, 4.18955 | 2.8274 (4), 2.8274, 2.8274 |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 74.07 | 22.92 | 73.54 | 22.60 |
Z | 4 | 2 | 4 | 2 |
Radiation type | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? | ?, ? × ? × ? |
|
Data collection |
Diffractometer | ? | ? | ? | ? |
Specimen mounting | ? | ? | ? | ? |
Data collection mode | ? | ? | ? | ? |
Scan method | ? | ? | ? | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? | 2θmin = ? 2θmax = ? 2θstep = ? |
|
Refinement |
R factors and goodness of fit | Rp = 0.283, Rwp = 0.136, Rexp = 0.092, R(F2) = 0.15908, χ2 = 2.190 | Rp = 0.283, Rwp = 0.136, Rexp = 0.092, R(F2) = 0.15908, χ2 = 2.190 | Rp = 0.083, Rwp = 0.083, Rexp = 0.048, R(F2) = 0.38423, χ2 = 2.993 | Rp = 0.083, Rwp = 0.083, Rexp = 0.048, R(F2) = 0.38423, χ2 = 2.993 |
No. of data points | 2524 | 2524 | 2524 | 2524 |
No. of parameters | 12 | 12 | 19 | 19 |
(Δ/σ)max | 0.29 | 0.29 | 0.46 | 0.46 |
| (PRL47388_ZRO2_phase_3) |
Crystal data |
Chemical formula | O2Zr |
Mr | 123.22 |
Crystal system, space group | Monoclinic, P21/c |
Temperature (K) | ? |
a, b, c (Å) | 5.213 (5), 4.967 (6), 5.318 (5) |
α, β, γ (°) | 90, 100.16 (9), 90 |
V (Å3) | 135.53 |
Z | 4 |
Radiation type | ?, λ = ? Å |
Specimen shape, size (mm) | ?, ? × ? × ? |
|
Data collection |
Diffractometer | ? |
Specimen mounting | ? |
Data collection mode | ? |
Scan method | ? |
2θ values (°) | 2θmin = ? 2θmax = ? 2θstep = ? |
|
Refinement |
R factors and goodness of fit | Rp = 0.083, Rwp = 0.083, Rexp = 0.048, R(F2) = 0.38423, χ2 = 2.993 |
No. of data points | 2524 |
No. of parameters | 19 |
(Δ/σ)max | 0.46 |
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