It is demonstrated that scanning X-ray diffraction tomography of heterogeneous and polycrystalline samples can provide real-space semi-quantitative three-dimensional structural information at a submicrometre spatial resolution. The capabilities of this technique are illustrated by the study of a slice of a spherical particle consisting of a UMo core (about 37 µm in diameter) surrounded by a UMoAl shell (5 µm thick). The technique allows precise characterization of the embedded UMo/UMoAl interface where the phases α-U (in the core), UAl2 and U6Mo4Al43 (in the shell) are found. Moreover, an unexpected phase (UC) is detected at a trace level. It is shown that the thickness of the UMoAl shell is locally anticorrelated with the amount of UC, suggesting that this phase plays a protective role in inhibiting thermally activated Al diffusion in UMo.
Supporting information
| Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889811024423/hx5127sup1.cif Contains datablocks global, UAl3, U6Mo4Al43, U(Mo,Al)2, U(alpha), UMo10, UC |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889811024423/hx5127Fig2csup2.rtv Contains datablock Figure2c |
| Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889811024423/hx5127sup3.cif Contains datablocks global, UAl3, U6Mo4Al43, U(Mo,Al)2, U(alpha), UMo10, UC |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889811024423/hx5127Fig2dsup4.rtv Contains datablock Figure2d |
| Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889811024423/hx5127sup5.cif Contains datablocks global, UO2, UAl3, U6Mo4Al43, U(Mo,Al)2, U(alpha), UMo10, UC, Al |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889811024423/hx5127Fig3sup6.rtv Contains datablock Figure3 |
| Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889811024423/hx5127sup7.cif Contains datablocks global, UO2, UAl3, U6Mo4Al43, U(Mo,Al)2, U(alpha), UMo10, Al, UC |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889811024423/hx5127Fig7asup8.rtv Contains datablock Fig7a |
| Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889811024423/hx5127sup9.cif Contains datablocks global, UO2, UAl3, U6Mo4Al43, U(Mo,Al)2, U(alpha), UMo10, Al |
| Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889811024423/hx5127Fig7csup10.rtv Contains datablock Figure7c |
For all compounds, program(s) used to refine structure: FULLPROF.
Crystal data top
Cubic, Pm3m | a = 4.26900 Å |
Hall symbol: -P 4 2 3 | V = 77.80 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.027°, 2θmax = 22.981°, 2θstep = 0.015° |
Refinement top
Rp = 3.420 | 1498 data points |
Rwp = 4.700 | 6 parameters |
Rexp = 10.350 | 0 restraints |
RBragg = 6.120 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Al1 | 0.00000 | 0.50000 | 0.50000 | 0.01382* | 0.33333 |
Al2 | 0.50000 | 0.00000 | 0.50000 | 0.01382* | 0.33333 |
Al3 | 0.50000 | 0.50000 | 0.00000 | 0.01382* | 0.33333 |
Crystal data top
Hexagonal, P63/mcm | c = 17.69000 Å |
Hall symbol: -P 6c 2 | V = 1842.28 Å3 |
a = 10.96600 Å | |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.027°, 2θmax = 22.981°, 2θstep = 0.015° |
Refinement top
Rp = 3.420 | 0 data points |
Rwp = 4.700 | 6 parameters |
Rexp = 10.350 | 0 restraints |
RBragg = 14.485 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U | 0.53102 | 0.00000 | 0.09520 | 0.00705* | |
Mo1 | 0.73038 | 0.00000 | 0.25000 | 0.00428* | |
Mo2 | 0.00000 | 0.00000 | 0.00000 | 0.00457* | 0.99996 |
Al1 | 0.15832 | 0.39459 | 0.16348 | 0.00912* | |
Al2 | 0.15990 | 0.00000 | 0.61438 | 0.00899* | |
Al3 | 0.25500 | 0.00000 | 0.03009 | 0.00899* | |
Al4 | 0.14700 | 0.59590 | 0.25000 | 0.00887* | |
Al5 | 0.24704 | 0.49408 | 0.00000 | 0.01026* | |
Al6 | 0.33333 | 0.66666 | 0.12624 | 0.00874* | 0.99990 |
Al7 | 0.14810 | 0.00000 | 0.25000 | 0.00823* | |
Crystal data top
Cubic, Fd3m | a = 7.73000 Å |
Hall symbol: -F 4vw 2vw 3 | V = 461.89 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.027°, 2θmax = 22.981°, 2θstep = 0.015° |
Refinement top
Rp = 3.420 | 0 data points |
Rwp = 4.700 | 6 parameters |
Rexp = 10.350 | 0 restraints |
RBragg = 9.821 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U1 | 0.12500 | 0.12500 | 0.12500 | 0.01382* | |
Al4 | 0.50000 | 0.50000 | 0.50000 | 0.01382* | 0.79998 |
Mo4 | 0.50000 | 0.50000 | 0.50000 | 0.01382* | 0.20002 |
Crystal data top
Orthorhombic, Cmcm | b = 5.85890 Å |
Hall symbol: -C 2c 2 | c = 4.95760 Å |
a = 2.85480 Å | V = 82.92 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.027°, 2θmax = 22.981°, 2θstep = 0.015° |
Refinement top
Rp = 3.420 | 0 data points |
Rwp = 4.700 | 6 parameters |
Rexp = 10.350 | 0 restraints |
RBragg = 7.331 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.10710 | 0.25000 | 0.01393* | |
Crystal data top
Cubic, Im3m | a = 3.42178 Å |
Hall symbol: -I 4 2 3 | V = 40.06 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.027°, 2θmax = 22.981°, 2θstep = 0.015° |
Refinement top
Rp = 3.420 | 0 data points |
Rwp = 4.700 | 6 parameters |
Rexp = 10.350 | 0 restraints |
RBragg = 4.320 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Crystal data top
Cubic, Fm3m | a = 4.96200 Å |
Hall symbol: -F 4 2 3 | V = 122.17 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.027°, 2θmax = 22.981°, 2θstep = 0.015° |
Refinement top
Rp = 3.420 | 0 data points |
Rwp = 4.700 | 6 parameters |
Rexp = 10.350 | 0 restraints |
RBragg = 0.389 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
C | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
U | 0.50000 | 0.50000 | 0.50000 | 0.01382* | |
Crystal data top
Cubic, Pm3m | V = 77.80 Å3 |
Hall symbol: -P 4 2 3 | ID22Ni at the ESRF radiation |
a = 4.26900 Å | |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.036°, 2θmax = 22.990°, 2θstep = 0.015° |
Refinement top
Rp = 9.069 | 1498 data points |
Rwp = 16.103 | 7 parameters |
Rexp = 13.208 | 0 restraints |
RBragg = 18.163 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Al1 | 0.00000 | 0.50000 | 0.50000 | 0.01382* | 0.33333 |
Al2 | 0.50000 | 0.00000 | 0.50000 | 0.01382* | 0.33333 |
Al3 | 0.50000 | 0.50000 | 0.00000 | 0.01382* | 0.33333 |
Crystal data top
Hexagonal, P63/mcm | c = 17.69000 Å |
Hall symbol: -P 6c 2 | V = 1842.28 Å3 |
a = 10.96600 Å | |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.036°, 2θmax = 22.990°, 2θstep = 0.015° |
Refinement top
Rp = 9.069 | 0 data points |
Rwp = 16.103 | 7 parameters |
Rexp = 13.208 | 0 restraints |
RBragg = 49.362 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U | 0.53102 | 0.00000 | 0.09520 | 0.00705* | |
Mo1 | 0.73038 | 0.00000 | 0.25000 | 0.00428* | |
Mo2 | 0.00000 | 0.00000 | 0.00000 | 0.00457* | 0.99996 |
Al1 | 0.15832 | 0.39459 | 0.16348 | 0.00912* | |
Al2 | 0.15990 | 0.00000 | 0.61438 | 0.00899* | |
Al3 | 0.25500 | 0.00000 | 0.03009 | 0.00899* | |
Al4 | 0.14700 | 0.59590 | 0.25000 | 0.00887* | |
Al5 | 0.24704 | 0.49408 | 0.00000 | 0.01026* | |
Al6 | 0.33333 | 0.66666 | 0.12624 | 0.00874* | 0.99990 |
Al7 | 0.14810 | 0.00000 | 0.25000 | 0.00823* | |
Crystal data top
Cubic, Fd3m | a = 7.73000 Å |
Hall symbol: -F 4vw 2vw 3 | V = 461.89 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.036°, 2θmax = 22.990°, 2θstep = 0.015° |
Refinement top
Rp = 9.069 | 0 data points |
Rwp = 16.103 | 7 parameters |
Rexp = 13.208 | 0 restraints |
RBragg = 18.366 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U1 | 0.12500 | 0.12500 | 0.12500 | 0.01382* | |
Al4 | 0.50000 | 0.50000 | 0.50000 | 0.01382* | 0.79998 |
Mo4 | 0.50000 | 0.50000 | 0.50000 | 0.01382* | 0.20002 |
Crystal data top
Orthorhombic, Cmcm | b = 5.85890 Å |
Hall symbol: -C 2c 2 | c = 4.95760 Å |
a = 2.85480 Å | V = 82.92 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.036°, 2θmax = 22.990°, 2θstep = 0.015° |
Refinement top
Rp = 9.069 | 0 data points |
Rwp = 16.103 | 7 parameters |
Rexp = 13.208 | 0 restraints |
RBragg = 52.527 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.10710 | 0.25000 | 0.01393* | |
Crystal data top
Cubic, Im3m | a = 3.4180 (9) Å |
Hall symbol: -I 4 2 3 | V = 39.93 (2) Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.036°, 2θmax = 22.990°, 2θstep = 0.015° |
Refinement top
Rp = 9.069 | 0 data points |
Rwp = 16.103 | 7 parameters |
Rexp = 13.208 | 0 restraints |
RBragg = 25.067 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Crystal data top
Cubic, Fm3m | a = 4.96200 Å |
Hall symbol: -F 4 2 3 | V = 122.17 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.036°, 2θmax = 22.990°, 2θstep = 0.015° |
Refinement top
Rp = 9.069 | 0 data points |
Rwp = 16.103 | 7 parameters |
Rexp = 13.208 | 0 restraints |
RBragg = 15.381 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
C | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
U | 0.50000 | 0.50000 | 0.50000 | 0.01382* | |
Crystal data top
Cubic, Fm3m | a = 5.46700 Å |
Hall symbol: -F 4 2 3 | V = 163.40 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 2.894 | 1498 data points |
Rwp = 3.823 | 1 parameters |
Rexp = 1.720 | 0 restraints |
RBragg = 13.025 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
O1 | 0.25000 | 0.25000 | 0.25000 | 0.01382* | |
Crystal data top
Cubic, Pm3m | a = 4.26900 Å |
Hall symbol: -P 4 2 3 | V = 77.80 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 2.894 | 0 data points |
Rwp = 3.823 | 1 parameters |
Rexp = 1.720 | 0 restraints |
RBragg = 5.676 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Al1 | 0.00000 | 0.50000 | 0.50000 | 0.01382* | 0.33333 |
Al2 | 0.50000 | 0.00000 | 0.50000 | 0.01382* | 0.33333 |
Al3 | 0.50000 | 0.50000 | 0.00000 | 0.01382* | 0.33333 |
Crystal data top
Hexagonal, P63/mcm | c = 17.69000 Å |
Hall symbol: -P 6c 2 | V = 1842.28 Å3 |
a = 10.96600 Å | |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 2.894 | 0 data points |
Rwp = 3.823 | 1 parameters |
Rexp = 1.720 | 0 restraints |
RBragg = 15.802 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U | 0.53102 | 0.00000 | 0.09520 | 0.00705* | |
Mo1 | 0.73038 | 0.00000 | 0.25000 | 0.00428* | |
Mo2 | 0.00000 | 0.00000 | 0.00000 | 0.00457* | 0.99996 |
Al1 | 0.15832 | 0.39459 | 0.16348 | 0.00912* | |
Al2 | 0.15990 | 0.00000 | 0.61438 | 0.00899* | |
Al3 | 0.25500 | 0.00000 | 0.03009 | 0.00899* | |
Al4 | 0.14700 | 0.59590 | 0.25000 | 0.00887* | |
Al5 | 0.24704 | 0.49408 | 0.00000 | 0.01026* | |
Al6 | 0.33333 | 0.66666 | 0.12624 | 0.00874* | 0.99990 |
Al7 | 0.14810 | 0.00000 | 0.25000 | 0.00823* | |
Crystal data top
Cubic, Fd3m | a = 7.73000 Å |
Hall symbol: -F 4vw 2vw 3 | V = 461.89 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 2.894 | 0 data points |
Rwp = 3.823 | 1 parameters |
Rexp = 1.720 | 0 restraints |
RBragg = 14.713 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U1 | 0.12500 | 0.12500 | 0.12500 | 0.01382* | |
Al4 | 0.50000 | 0.50000 | 0.50000 | 0.01382* | 0.79998 |
Mo4 | 0.50000 | 0.50000 | 0.50000 | 0.01382* | 0.20002 |
Crystal data top
Orthorhombic, Cmcm | b = 5.85890 Å |
Hall symbol: -C 2c 2 | c = 4.95760 Å |
a = 2.85480 Å | V = 82.92 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 2.894 | 0 data points |
Rwp = 3.823 | 1 parameters |
Rexp = 1.720 | 0 restraints |
RBragg = 7.183 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.10710 | 0.25000 | 0.01393* | |
Crystal data top
Cubic, Im3m | a = 3.42274 Å |
Hall symbol: -I 4 2 3 | V = 40.10 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 2.894 | 0 data points |
Rwp = 3.823 | 1 parameters |
Rexp = 1.720 | 0 restraints |
RBragg = 1.728 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Crystal data top
Cubic, Fm3m | a = 4.96200 Å |
Hall symbol: -F 4 2 3 | V = 122.17 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 2.894 | 0 data points |
Rwp = 3.823 | 1 parameters |
Rexp = 1.720 | 0 restraints |
RBragg = 17.600 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
C | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
U | 0.50000 | 0.50000 | 0.50000 | 0.01382* | |
Crystal data top
Cubic, Fm3m | a = 4.04950 Å |
Hall symbol: -F 4 2 3 | V = 66.41 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 2.894 | 0 data points |
Rwp = 3.823 | 1 parameters |
Rexp = 1.720 | 0 restraints |
RBragg = 0.828 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Al | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Crystal data top
Cubic, Fm3m | a = 5.46700 Å |
Hall symbol: -F 4 2 3 | V = 163.40 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 3.855 | 1498 data points |
Rwp = 5.446 | 11 parameters |
Rexp = 0.468 | 0 restraints |
RBragg = 11.615 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
O1 | 0.25000 | 0.25000 | 0.25000 | 0.01382* | |
Crystal data top
Cubic, Pm3m | a = 4.26900 Å |
Hall symbol: -P 4 2 3 | V = 77.80 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 3.855 | 0 data points |
Rwp = 5.446 | 11 parameters |
Rexp = 0.468 | 0 restraints |
RBragg = 9.258 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Al1 | 0.00000 | 0.50000 | 0.50000 | 0.01382* | 0.33333 |
Al2 | 0.50000 | 0.00000 | 0.50000 | 0.01382* | 0.33333 |
Al3 | 0.50000 | 0.50000 | 0.00000 | 0.01382* | 0.33333 |
Crystal data top
Hexagonal, P63/mcm | c = 17.69000 Å |
Hall symbol: -P 6c 2 | V = 1842.28 Å3 |
a = 10.96600 Å | |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 3.855 | 0 data points |
Rwp = 5.446 | 11 parameters |
Rexp = 0.468 | 0 restraints |
RBragg = 19.010 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U | 0.53102 | 0.00000 | 0.09520 | 0.00705* | |
Mo1 | 0.73038 | 0.00000 | 0.25000 | 0.00428* | |
Mo2 | 0.00000 | 0.00000 | 0.00000 | 0.00457* | 0.99996 |
Al1 | 0.15832 | 0.39459 | 0.16348 | 0.00912* | |
Al2 | 0.15990 | 0.00000 | 0.61438 | 0.00899* | |
Al3 | 0.25500 | 0.00000 | 0.03009 | 0.00899* | |
Al4 | 0.14700 | 0.59590 | 0.25000 | 0.00887* | |
Al5 | 0.24704 | 0.49408 | 0.00000 | 0.01026* | |
Al6 | 0.33333 | 0.66666 | 0.12624 | 0.00874* | 0.99990 |
Al7 | 0.14810 | 0.00000 | 0.25000 | 0.00823* | |
Crystal data top
Cubic, Fd3m | a = 7.73000 Å |
Hall symbol: -F 4vw 2vw 3 | V = 461.89 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 3.855 | 0 data points |
Rwp = 5.446 | 11 parameters |
Rexp = 0.468 | 0 restraints |
RBragg = 16.574 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U1 | 0.12500 | 0.12500 | 0.12500 | 0.01382* | |
Al4 | 0.50000 | 0.50000 | 0.50000 | 0.01382* | 0.79998 |
Mo4 | 0.50000 | 0.50000 | 0.50000 | 0.01382* | 0.20002 |
Crystal data top
Orthorhombic, Cmcm | b = 5.85890 Å |
Hall symbol: -C 2c 2 | c = 4.95760 Å |
a = 2.85480 Å | V = 82.92 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 3.855 | 0 data points |
Rwp = 5.446 | 11 parameters |
Rexp = 0.468 | 0 restraints |
RBragg = 13.962 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.10710 | 0.25000 | 0.01393* | |
Crystal data top
Cubic, Im3m | a = 3.42274 Å |
Hall symbol: -I 4 2 3 | V = 40.10 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 3.855 | 0 data points |
Rwp = 5.446 | 11 parameters |
Rexp = 0.468 | 0 restraints |
RBragg = 2.484 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Crystal data top
Cubic, Fm3m | a = 4.04950 Å |
Hall symbol: -F 4 2 3 | V = 66.41 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 3.855 | 0 data points |
Rwp = 5.446 | 11 parameters |
Rexp = 0.468 | 0 restraints |
RBragg = 0.353 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Al | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Crystal data top
Cubic, Fm3m | a = 4.96200 Å |
Hall symbol: -F 4 2 3 | V = 122.17 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 3.855 | 0 data points |
Rwp = 5.446 | 11 parameters |
Rexp = 0.468 | 0 restraints |
RBragg = 18.427 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
C | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
U | 0.50000 | 0.50000 | 0.50000 | 0.01382* | |
Crystal data top
Cubic, Fm3m | a = 5.46700 Å |
Hall symbol: -F 4 2 3 | V = 163.40 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 4.030 | 1498 data points |
Rwp = 5.629 | 10 parameters |
Rexp = 4.464 | 0 restraints |
RBragg = 4.012 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
O1 | 0.25000 | 0.25000 | 0.25000 | 0.01382* | |
Crystal data top
Cubic, Pm3m | a = 4.26900 Å |
Hall symbol: -P 4 2 3 | V = 77.80 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 4.030 | 0 data points |
Rwp = 5.629 | 10 parameters |
Rexp = 4.464 | 0 restraints |
RBragg = 14.866 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Al1 | 0.00000 | 0.50000 | 0.50000 | 0.01382* | 0.33333 |
Al2 | 0.50000 | 0.00000 | 0.50000 | 0.01382* | 0.33333 |
Al3 | 0.50000 | 0.50000 | 0.00000 | 0.01382* | 0.33333 |
Crystal data top
Hexagonal, P63/mcm | c = 17.69000 Å |
Hall symbol: -P 6c 2 | V = 1842.28 Å3 |
a = 10.96600 Å | |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 4.030 | 0 data points |
Rwp = 5.629 | 10 parameters |
Rexp = 4.464 | 0 restraints |
RBragg = 42.459 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U | 0.53102 | 0.00000 | 0.09520 | 0.00705* | |
Mo1 | 0.73038 | 0.00000 | 0.25000 | 0.00428* | |
Mo2 | 0.00000 | 0.00000 | 0.00000 | 0.00457* | 0.99996 |
Al1 | 0.15832 | 0.39459 | 0.16348 | 0.00912* | |
Al2 | 0.15990 | 0.00000 | 0.61438 | 0.00899* | |
Al3 | 0.25500 | 0.00000 | 0.03009 | 0.00899* | |
Al4 | 0.14700 | 0.59590 | 0.25000 | 0.00887* | |
Al5 | 0.24704 | 0.49408 | 0.00000 | 0.01026* | |
Al6 | 0.33333 | 0.66666 | 0.12624 | 0.00874* | 0.99990 |
Al7 | 0.14810 | 0.00000 | 0.25000 | 0.00823* | |
Crystal data top
Cubic, Fd3m | a = 7.73000 Å |
Hall symbol: -F 4vw 2vw 3 | V = 461.89 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 4.030 | 0 data points |
Rwp = 5.629 | 10 parameters |
Rexp = 4.464 | 0 restraints |
RBragg = 29.331 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
U1 | 0.12500 | 0.12500 | 0.12500 | 0.01382* | |
Al4 | 0.50000 | 0.50000 | 0.50000 | 0.01382* | 0.79998 |
Mo4 | 0.50000 | 0.50000 | 0.50000 | 0.01382* | 0.20002 |
Crystal data top
Orthorhombic, Cmcm | b = 5.85890 Å |
Hall symbol: -C 2c 2 | c = 4.95760 Å |
a = 2.85480 Å | V = 82.92 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 4.030 | 0 data points |
Rwp = 5.629 | 10 parameters |
Rexp = 4.464 | 0 restraints |
RBragg = 10.081 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.10710 | 0.25000 | 0.01393* | |
Crystal data top
Cubic, Im3m | a = 3.42274 Å |
Hall symbol: -I 4 2 3 | V = 40.10 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 4.030 | 0 data points |
Rwp = 5.629 | 10 parameters |
Rexp = 4.464 | 0 restraints |
RBragg = 4.863 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
U1 | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |
Crystal data top
Cubic, Fm3m | a = 4.04950 Å |
Hall symbol: -F 4 2 3 | V = 66.41 Å3 |
Data collection top
Radiation source: Synchrotron | 2θmin = 0.021°, 2θmax = 22.975°, 2θstep = 0.015° |
Refinement top
Rp = 4.030 | 0 data points |
Rwp = 5.629 | 10 parameters |
Rexp = 4.464 | 0 restraints |
RBragg = 0.079 | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Al | 0.00000 | 0.00000 | 0.00000 | 0.01382* | |