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DOE OSTI2020

Materials Data on U(FeSi)2 by Materials Project

UFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.05 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

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Materials Data on U(CoSi)2 by Materials Project

UCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.99 Å. Co2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, four equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.40 Å.

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Materials Data on U(CuSi)2 by Materials Project

UCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U6+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.01 Å. Cu1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U6+, four equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.31 Å.

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Materials Data on U(MnSi)2 by Materials Project

UMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 2.98 Å. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, four equivalent Mn2+, and one Si4- atom. The Si–Si bond length is 2.38 Å.

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Materials Data on U(MoO4)2 by Materials Project

UMo2O8 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Mo6+ atom.

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Materials Data on U(FeB3)2 by Materials Project

UFe2B6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U6+ is bonded in a 12-coordinate geometry to sixteen B2- atoms. There are a spread of U–B bond distances ranging from 2.66–2.89 Å. Fe3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Fe–B bond distances ranging from 2.02–2.18 Å. There are two inequivalent B2- sites. In the first B2- site, B2- is bonded in a 6-coordinate geometry to three equivalent U6+, three equivalent Fe3+, and three B2- atoms. There is one shorter (1.70 Å) and two longer (1.79 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to two equivalent U6+, four equivalent Fe3+, and three B2- atoms. The B–B bond length is 1.78 Å.

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Materials Data on U(CoP)2 by Materials Project

UCo2P2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U3+ is bonded in a 4-coordinate geometry to four equivalent Co+1.50+ and nine P3- atoms. All U–Co bond lengths are 2.78 Å. There are a spread of U–P bond distances ranging from 3.15–3.34 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a single-bond geometry to one P3- atom. The Co–P bond length is 2.07 Å. In the second Co+1.50+ site, Co+1.50+ is bonded in a 4-coordinate geometry to four equivalent U3+ atoms. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent U3+ and four equivalent P3- atoms. All P–P bond lengths are 2.26 Å. In the second P3- site, P3- is bonded in a distorted single-bond geometry to five equivalent U3+, one Co+1.50+, and four equivalent P3- atoms.

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Materials Data on U(NO5)2 by Materials Project

UNO8NO2 crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two nitrous acid molecules and two UNO8 ribbons oriented in the (0, 1, 0) direction. In each UNO8 ribbon, U is bonded in a distorted see-saw-like geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.83–2.81 Å. N is bonded in a 4-coordinate geometry to four O atoms. There is two shorter (1.19 Å) and two longer (1.98 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one N atom.

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Materials Data on U(SiPt)2 by Materials Project

UPt2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are four shorter (3.20 Å) and four longer (3.27 Å) U–Pt bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to four equivalent U4+ and five Si atoms. There are one shorter (2.39 Å) and four longer (2.42 Å) Pt–Si bond lengths. In the second Pt2- site, Pt2- is bonded to four equivalent U4+ and four equivalent Si atoms to form a mixture of distorted edge and face-sharing PtU4Si4 tetrahedra. All Pt–Si bond lengths are 2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si site, Si is bonded in a 5-coordinate geometry to five Pt2- atoms.

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Materials Data on U(SiAu)2 by Materials Project

UAu2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.27 Å) and four longer (3.32 Å) U–Si bond lengths. There are two inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing AuSi4 tetrahedra. All Au–Si bond lengths are 2.57 Å. In the second Au1+ site, Au1+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are one shorter (2.41 Å) and four longer (2.51 Å) Au–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four equivalent U6+ and four equivalent Au1+ atoms to form a mixture of distorted face and edge-sharing SiU4Au4 tetrahedra. In the second Si4- site, Si4- is bonded in a 5-coordinate geometry to four equivalent U6+ and five Au1+ atoms.

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Materials Data on U(NO7)2 by Materials Project

UO8(NO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight nitric acid molecules and four UO8 clusters. In each UO8 cluster, U is bonded in a 4-coordinate geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.81–2.79 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a water-like geometry to one U and one O atom.

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Materials Data on U(PdS2)2 by Materials Project

UPd2S4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.78 Å) and four longer (2.87 Å) U–S bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.35 Å) and two longer (2.37 Å) Pd–S bond lengths. S2- is bonded to two equivalent U4+ and two equivalent Pd2+ atoms to form a mixture of distorted edge and corner-sharing SU2Pd2 tetrahedra.

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Materials Data on U(BiO3)2 by Materials Project

Bi2UO6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.01 Å) and six longer (2.32 Å) U–O bond lengths. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent U6+ and one Bi3+ atom.

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Materials Data on U(BiO3)2 by Materials Project

Bi2UO6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are two shorter (2.05 Å) and six longer (2.29 Å) U–O bond lengths. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.60 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three equivalent Bi3+ atoms.

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Materials Data on U(NO7)2 by Materials Project

UNO7NO3(O2)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight molecular oxygen molecules, four nitric acid molecules, and four UNO7 clusters. In each UNO7 cluster, U is bonded in a distorted rectangular see-saw-like geometry to six O atoms. There are a spread of U–O bond distances ranging from 1.83–2.45 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one U and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
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Materials Data on U(CoP)2 by Materials Project

UCo2P2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (2.95 Å) and four longer (2.97 Å) U–P bond lengths. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (2.94 Å) and four longer (2.97 Å) U–P bond lengths. There are three inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are four shorter (2.21 Å) and one longer (2.24 Å) Co–P bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are four shorter (2.21 Å) and one longer (2.22 Å) Co–P bond lengths. In the third Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.31 Å) Co–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent U3+ and five Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 4-coordinate geometry to four U3+ and four Co+1.50+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent U3+ and five Co+1.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on U(OF)2 by Materials Project

UO2F2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two UO2F2 ribbons oriented in the (0, 1, 0) direction. U6+ is bonded to four equivalent O2- and two equivalent F1- atoms to form distorted edge-sharing UO4F2 octahedra. All U–O bond lengths are 2.08 Å. Both U–F bond lengths are 2.09 Å. O2- is bonded in a distorted water-like geometry to two equivalent U6+ atoms. F1- is bonded in a single-bond geometry to one U6+ atom.

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Materials Data on U(HO2)2 by Materials Project

UO2(OH)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two UO2(OH)2 sheets oriented in the (0, 0, 1) direction. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of U–O bond distances ranging from 1.83–2.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.

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