Hard X-ray diffraction scanning tomography with sub-micrometre spatial resolution: application to an annealed γ-U0.85Mo0.15 particle

Palancher, H.; Tucoulou, R.; Bleuet, P.; Bonnin, A.; Welcomme, E.; Cloetens, P.

doi:10.1107/S0021889811024423

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Hard X-ray diffraction scanning tomography with sub-micrometre spatial resolution: application to an annealed γ-U_0.85Mo_0.15 particle

H. Palancher, R. Tucoulou, P. Bleuet, A. Bonnin, E. Welcomme and P. Cloetens

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.

Keywords: X-ray diffraction tomography; X-ray powder diffraction; Rietveld method; sub-micrometre resolution; nuclear fuels; non-proliferation.

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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

Computing details top

For all compounds, program(s) used to refine structure: FULLPROF.

(UAl3) top

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

2θ_min = 0.027°, 2θ_max = 22.981°, 2θ_step = 0.015°

Refinement top

R_p = 3.420	1498 data points
R_wp = 4.700	6 parameters
R_exp = 10.350	0 restraints
R_Bragg = 6.120

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

	x	y	z	U_iso*/U_eq	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

(U6Mo4Al43) top

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

2θ_min = 0.027°, 2θ_max = 22.981°, 2θ_step = 0.015°

Refinement top

R_p = 3.420	0 data points
R_wp = 4.700	6 parameters
R_exp = 10.350	0 restraints
R_Bragg = 14.485

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

	x	y	z	U_iso*/U_eq	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*

U(Mo,Al)2 top

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

2θ_min = 0.027°, 2θ_max = 22.981°, 2θ_step = 0.015°

Refinement top

R_p = 3.420	0 data points
R_wp = 4.700	6 parameters
R_exp = 10.350	0 restraints
R_Bragg = 9.821

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

	x	y	z	U_iso*/U_eq	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

U(alpha) top

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

2θ_min = 0.027°, 2θ_max = 22.981°, 2θ_step = 0.015°

Refinement top

R_p = 3.420	0 data points
R_wp = 4.700	6 parameters
R_exp = 10.350	0 restraints
R_Bragg = 7.331

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.10710	0.25000	0.01393*

(UMo10) top

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

2θ_min = 0.027°, 2θ_max = 22.981°, 2θ_step = 0.015°

Refinement top

R_p = 3.420	0 data points
R_wp = 4.700	6 parameters
R_exp = 10.350	0 restraints
R_Bragg = 4.320

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.00000	0.00000	0.01382*

(UC) top

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

2θ_min = 0.027°, 2θ_max = 22.981°, 2θ_step = 0.015°

Refinement top

R_p = 3.420	0 data points
R_wp = 4.700	6 parameters
R_exp = 10.350	0 restraints
R_Bragg = 0.389

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

	x	y	z	U_iso*/U_eq
C	0.00000	0.00000	0.00000	0.01382*
U	0.50000	0.50000	0.50000	0.01382*

(UAl3) top

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

2θ_min = 0.036°, 2θ_max = 22.990°, 2θ_step = 0.015°

Refinement top

R_p = 9.069	1498 data points
R_wp = 16.103	7 parameters
R_exp = 13.208	0 restraints
R_Bragg = 18.163

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

	x	y	z	U_iso*/U_eq	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

(U6Mo4Al43) top

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

2θ_min = 0.036°, 2θ_max = 22.990°, 2θ_step = 0.015°

Refinement top

R_p = 9.069	0 data points
R_wp = 16.103	7 parameters
R_exp = 13.208	0 restraints
R_Bragg = 49.362

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

	x	y	z	U_iso*/U_eq	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*

U(Mo,Al)2 top

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

2θ_min = 0.036°, 2θ_max = 22.990°, 2θ_step = 0.015°

Refinement top

R_p = 9.069	0 data points
R_wp = 16.103	7 parameters
R_exp = 13.208	0 restraints
R_Bragg = 18.366

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

	x	y	z	U_iso*/U_eq	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

U(alpha) top

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

2θ_min = 0.036°, 2θ_max = 22.990°, 2θ_step = 0.015°

Refinement top

R_p = 9.069	0 data points
R_wp = 16.103	7 parameters
R_exp = 13.208	0 restraints
R_Bragg = 52.527

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.10710	0.25000	0.01393*

(UMo10) top

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

2θ_min = 0.036°, 2θ_max = 22.990°, 2θ_step = 0.015°

Refinement top

R_p = 9.069	0 data points
R_wp = 16.103	7 parameters
R_exp = 13.208	0 restraints
R_Bragg = 25.067

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.00000	0.00000	0.01382*

(UC) top

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

2θ_min = 0.036°, 2θ_max = 22.990°, 2θ_step = 0.015°

Refinement top

R_p = 9.069	0 data points
R_wp = 16.103	7 parameters
R_exp = 13.208	0 restraints
R_Bragg = 15.381

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

	x	y	z	U_iso*/U_eq
C	0.00000	0.00000	0.00000	0.01382*
U	0.50000	0.50000	0.50000	0.01382*

(UO2) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 2.894	1498 data points
R_wp = 3.823	1 parameters
R_exp = 1.720	0 restraints
R_Bragg = 13.025

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.00000	0.00000	0.01382*
O1	0.25000	0.25000	0.25000	0.01382*

(UAl3) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 2.894	0 data points
R_wp = 3.823	1 parameters
R_exp = 1.720	0 restraints
R_Bragg = 5.676

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

	x	y	z	U_iso*/U_eq	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

(U6Mo4Al43) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 2.894	0 data points
R_wp = 3.823	1 parameters
R_exp = 1.720	0 restraints
R_Bragg = 15.802

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

	x	y	z	U_iso*/U_eq	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*

U(Mo,Al)2 top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 2.894	0 data points
R_wp = 3.823	1 parameters
R_exp = 1.720	0 restraints
R_Bragg = 14.713

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

	x	y	z	U_iso*/U_eq	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

U(alpha) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 2.894	0 data points
R_wp = 3.823	1 parameters
R_exp = 1.720	0 restraints
R_Bragg = 7.183

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.10710	0.25000	0.01393*

(UMo10) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 2.894	0 data points
R_wp = 3.823	1 parameters
R_exp = 1.720	0 restraints
R_Bragg = 1.728

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.00000	0.00000	0.01382*

(UC) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 2.894	0 data points
R_wp = 3.823	1 parameters
R_exp = 1.720	0 restraints
R_Bragg = 17.600

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

	x	y	z	U_iso*/U_eq
C	0.00000	0.00000	0.00000	0.01382*
U	0.50000	0.50000	0.50000	0.01382*

(Al) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 2.894	0 data points
R_wp = 3.823	1 parameters
R_exp = 1.720	0 restraints
R_Bragg = 0.828

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

	x	y	z	U_iso*/U_eq
Al	0.00000	0.00000	0.00000	0.01382*

(UO2) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 3.855	1498 data points
R_wp = 5.446	11 parameters
R_exp = 0.468	0 restraints
R_Bragg = 11.615

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.00000	0.00000	0.01382*
O1	0.25000	0.25000	0.25000	0.01382*

(UAl3) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 3.855	0 data points
R_wp = 5.446	11 parameters
R_exp = 0.468	0 restraints
R_Bragg = 9.258

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

	x	y	z	U_iso*/U_eq	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

(U6Mo4Al43) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 3.855	0 data points
R_wp = 5.446	11 parameters
R_exp = 0.468	0 restraints
R_Bragg = 19.010

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

	x	y	z	U_iso*/U_eq	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*

U(Mo,Al)2 top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 3.855	0 data points
R_wp = 5.446	11 parameters
R_exp = 0.468	0 restraints
R_Bragg = 16.574

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

	x	y	z	U_iso*/U_eq	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

U(alpha) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 3.855	0 data points
R_wp = 5.446	11 parameters
R_exp = 0.468	0 restraints
R_Bragg = 13.962

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.10710	0.25000	0.01393*

(UMo10) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 3.855	0 data points
R_wp = 5.446	11 parameters
R_exp = 0.468	0 restraints
R_Bragg = 2.484

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.00000	0.00000	0.01382*

(Al) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 3.855	0 data points
R_wp = 5.446	11 parameters
R_exp = 0.468	0 restraints
R_Bragg = 0.353

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

	x	y	z	U_iso*/U_eq
Al	0.00000	0.00000	0.00000	0.01382*

(UC) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 3.855	0 data points
R_wp = 5.446	11 parameters
R_exp = 0.468	0 restraints
R_Bragg = 18.427

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

	x	y	z	U_iso*/U_eq
C	0.00000	0.00000	0.00000	0.01382*
U	0.50000	0.50000	0.50000	0.01382*

(UO2) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 4.030	1498 data points
R_wp = 5.629	10 parameters
R_exp = 4.464	0 restraints
R_Bragg = 4.012

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.00000	0.00000	0.01382*
O1	0.25000	0.25000	0.25000	0.01382*

(UAl3) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 4.030	0 data points
R_wp = 5.629	10 parameters
R_exp = 4.464	0 restraints
R_Bragg = 14.866

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

	x	y	z	U_iso*/U_eq	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

(U6Mo4Al43) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 4.030	0 data points
R_wp = 5.629	10 parameters
R_exp = 4.464	0 restraints
R_Bragg = 42.459

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

	x	y	z	U_iso*/U_eq	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*

U(Mo,Al)2 top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 4.030	0 data points
R_wp = 5.629	10 parameters
R_exp = 4.464	0 restraints
R_Bragg = 29.331

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

	x	y	z	U_iso*/U_eq	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

U(alpha) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 4.030	0 data points
R_wp = 5.629	10 parameters
R_exp = 4.464	0 restraints
R_Bragg = 10.081

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.10710	0.25000	0.01393*

(UMo10) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 4.030	0 data points
R_wp = 5.629	10 parameters
R_exp = 4.464	0 restraints
R_Bragg = 4.863

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

	x	y	z	U_iso*/U_eq
U1	0.00000	0.00000	0.00000	0.01382*

(Al) top

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

2θ_min = 0.021°, 2θ_max = 22.975°, 2θ_step = 0.015°

Refinement top

R_p = 4.030	0 data points
R_wp = 5.629	10 parameters
R_exp = 4.464	0 restraints
R_Bragg = 0.079

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

	x	y	z	U_iso*/U_eq
Al	0.00000	0.00000	0.00000	0.01382*

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