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DOE OSTI2020

Materials Data on U(Al5Ru)2 by Materials Project

URu2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All U–Ru bond lengths are 3.45 Å. There are a spread of U–Al bond distances ranging from 3.15–3.63 Å. Ru is bonded in a 10-coordinate geometry to two equivalent U and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.74 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent U and two equivalent Ru atoms. In the second Al site, Al is bonded in a 2-coordinate geometry to one U and two equivalent Ru atoms. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent U and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent U and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one U and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(SiNi5)2 by Materials Project

UNi10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of U–Ni bond distances ranging from 2.67–3.09 Å. All U–Si bond lengths are 3.16 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to one U, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.42–2.96 Å. Both Ni–Si bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 1-coordinate geometry to one U, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.48–2.71 Å. Both Ni–Si bond lengths are 2.40 Å. In the third Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent U, nine Ni, and two equivalent Si atoms. There are four shorter (2.44 Å) and one longer (2.83 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to two equivalent U, eight Ni, and two equivalent Si atoms to form distorted NiU2Si2Ni8 cuboctahedra that share corners with four equivalent SiU2Ni10 cuboctahedra, corners with ten equivalent NiU2Si2Ni8 cuboctahedra, edges with two equivalent SiU2Ni10 cuboctahedra, edges with four equivalent NiU2Si2Ni8 cuboctahedra, faces with four equivalent SiU2Ni10 cuboctahedra, and faces with six equivalent NiU2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.40 Å. Both Ni–Si bond lengths are 2.30 Å. Si is bonded to two equivalent U and ten Ni atoms to form distorted SiU2Ni10 cuboctahedra that share corners with six equivalent SiU2Ni10 cuboctahedra, corners with eight equivalent NiU2Si2Ni8 cuboctahedra, edges with three equivalent SiU2Ni10 cuboctahedra, edges with four equivalent NiU2Si2Ni8 cuboctahedra, a faceface with one SiU2Ni10 cuboctahedra, and faces with eight equivalent NiU2Si2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Os)2 by Materials Project

UOs2Zn20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.10 Å) and twelve longer (3.13 Å) U–Zn bond lengths. Os is bonded to twelve Zn atoms to form OsZn12 cuboctahedra that share corners with six equivalent OsZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Os cuboctahedra, and faces with six equivalent ZnUZn10Os cuboctahedra. There are six shorter (2.54 Å) and six longer (2.81 Å) Os–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.04 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Os and six equivalent Zn atoms. There are two shorter (2.69 Å) and four longer (2.83 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Os, and ten Zn atoms to form distorted ZnUZn10Os cuboctahedra that share corners with fifteen equivalent ZnUZn10Os cuboctahedra, edges with two equivalent ZnUZn10Os cuboctahedra, edges with three equivalent OsZn12 cuboctahedra, a faceface with one OsZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Os cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(NO5)2 by Materials Project

UNO8NO2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two nitrous acid molecules and two UNO8 clusters. In each UNO8 cluster, U is bonded in a distorted linear geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.80–2.56 Å. N is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both N–O bond lengths are 1.26 Å. 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 2-coordinate geometry to one U and one O atom. The O–O bond length is 1.31 Å. In the fourth O site, O is bonded in a distorted L-shaped geometry to one U and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one U and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(SiIr)2 by Materials Project

UIr2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All U–Ir bond lengths are 3.22 Å. All U–Si bond lengths are 3.07 Å. Ir is bonded to four equivalent U and four equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing IrU4Si4 tetrahedra. All Ir–Si bond lengths are 2.43 Å. Si is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(MnGe)2 by Materials Project

UMn2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Mn and eight equivalent Ge atoms. All U–Mn bond lengths are 3.29 Å. All U–Ge bond lengths are 3.09 Å. Mn is bonded to four equivalent U and four equivalent Ge atoms to form a mixture of face, edge, and corner-sharing MnU4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.41 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(FeGe)2 by Materials Project

UFe2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent Ge atoms. All U–Fe bond lengths are 3.12 Å. All U–Ge bond lengths are 3.11 Å. Fe is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Fe–Ge bond lengths are 2.32 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(CoGe)2 by Materials Project

UCo2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Co and eight equivalent Ge atoms. All U–Co bond lengths are 3.13 Å. All U–Ge bond lengths are 3.11 Å. Co is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Co–Ge bond lengths are 2.33 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GeIr)2 by Materials Project

UIr2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Ge atoms. All U–Ir bond lengths are 3.33 Å. All U–Ge bond lengths are 3.17 Å. Ir is bonded to four equivalent U and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing IrU4Ge4 tetrahedra. All Ir–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GeRh)2 by Materials Project

URh2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All U–Rh bond lengths are 3.34 Å. All U–Ge bond lengths are 3.16 Å. Rh is bonded to four equivalent U and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing RhU4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.47 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(CuGe)2 by Materials Project

UCu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent Ge atoms. All U–Cu bond lengths are 3.28 Å. All U–Ge bond lengths are 3.11 Å. Cu is bonded to four equivalent U and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing CuU4Ge4 tetrahedra. All Cu–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(SiIr)2 by Materials Project

UIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.11 Å) and four longer (3.25 Å) U–Ir bond lengths. There are four shorter (3.14 Å) and four longer (3.17 Å) U–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent U and five Si atoms. There are one shorter (2.35 Å) and four longer (2.41 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded to four equivalent U and four equivalent Si atoms to form distorted IrU4Si4 tetrahedra that share corners with twelve equivalent SiU4Ir4 tetrahedra, edges with two equivalent SiU4Ir4 tetrahedra, edges with four equivalent IrU4Si4 tetrahedra, and faces with four equivalent IrU4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent U and five Ir atoms. In the second Si site, Si is bonded to four equivalent U and four equivalent Ir atoms to form distorted SiU4Ir4 tetrahedra that share corners with twelve equivalent IrU4Si4 tetrahedra, edges with two equivalent IrU4Si4 tetrahedra, edges with four equivalent SiU4Ir4 tetrahedra, and faces with four equivalent SiU4Ir4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GePd)2 by Materials Project

UPd2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All U–Pd bond lengths are 3.37 Å. All U–Ge bond lengths are 3.19 Å. Pd is bonded to four equivalent U and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing PdU4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(SiRh)2 by Materials Project

URh2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Si atoms. All U–Rh bond lengths are 3.21 Å. All U–Si bond lengths are 3.06 Å. Rh is bonded to four equivalent U and four equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing RhU4Si4 tetrahedra. All Rh–Si bond lengths are 2.42 Å. Si is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Rh, and one Si atom. The Si–Si bond length is 2.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(NiGe)2 by Materials Project

UNi2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All U–Ni bond lengths are 3.18 Å. All U–Ge bond lengths are 3.12 Å. Ni is bonded in a 4-coordinate geometry to four equivalent U and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.36 Å. Ge is bonded in a 9-coordinate geometry to four equivalent U, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(AlAu)2 by Materials Project

UAu2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.31 Å) and four longer (3.38 Å) U–Au bond lengths. There are four shorter (3.29 Å) and four longer (3.41 Å) U–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent U and four equivalent Al atoms to form distorted AuU4Al4 tetrahedra that share corners with twelve equivalent AlU4Au4 tetrahedra, edges with two equivalent AlU4Au4 tetrahedra, edges with four equivalent AuU4Al4 tetrahedra, and faces with four equivalent AuU4Al4 tetrahedra. All Au–Al bond lengths are 2.58 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to four equivalent U and five Al atoms. There are one shorter (2.44 Å) and four longer (2.57 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent U and four equivalent Au atoms to form AlU4Au4 tetrahedra that share corners with twelve equivalent AuU4Al4 tetrahedra, edges with two equivalent AuU4Al4 tetrahedra, edges with four equivalent AlU4Au4 tetrahedra, and faces with four equivalent AlU4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent U and five Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Fe5Si)2 by Materials Project

UFe10Si2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of U–Fe bond distances ranging from 2.92–3.14 Å. All U–Si bond lengths are 3.14 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one U, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.93 Å. Both Fe–Si bond lengths are 2.51 Å. In the second Fe site, Fe is bonded to two equivalent U and ten Fe atoms to form FeU2Fe10 cuboctahedra that share corners with four equivalent SiU2Fe8Si2 cuboctahedra, corners with six equivalent FeU2Fe10 cuboctahedra, edges with four equivalent SiU2Fe8Si2 cuboctahedra, faces with two equivalent FeU2Fe10 cuboctahedra, and faces with four equivalent SiU2Fe8Si2 cuboctahedra. There are two shorter (2.38 Å) and four longer (2.41 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, eight Fe, and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.58 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.37 Å. Si is bonded to two equivalent U, eight Fe, and two equivalent Si atoms to form distorted SiU2Fe8Si2 cuboctahedra that share corners with four equivalent FeU2Fe10 cuboctahedra, corners with six equivalent SiU2Fe8Si2 cuboctahedra, edges with four equivalent FeU2Fe10 cuboctahedra, faces with two equivalent SiU2Fe8Si2 cuboctahedra, and faces with four equivalent FeU2Fe10 cuboctahedra. Both Si–Si bond lengths are 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GeRh)2 by Materials Project

URh2Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight Rh and eight Ge atoms. There are four shorter (3.19 Å) and four longer (3.35 Å) U–Rh bond lengths. There are four shorter (3.23 Å) and four longer (3.25 Å) U–Ge bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent U and four equivalent Ge atoms to form distorted RhU4Ge4 tetrahedra that share corners with twelve equivalent GeU4Rh4 tetrahedra, edges with two equivalent GeU4Rh4 tetrahedra, edges with four equivalent RhU4Ge4 tetrahedra, and faces with four equivalent RhU4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.49 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent U and four equivalent Rh atoms to form distorted GeU4Rh4 tetrahedra that share corners with twelve equivalent RhU4Ge4 tetrahedra, edges with two equivalent RhU4Ge4 tetrahedra, edges with four equivalent GeU4Rh4 tetrahedra, and faces with four equivalent GeU4Rh4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U and five Rh atoms.

36 MATERIALS SCIENCE↗