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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U(SiRu)2 by Materials Project

URu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U4+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with sixteen equivalent RuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, edges with eight equivalent RuSi4 tetrahedra, and faces with four equivalent USi8 hexagonal bipyramids. All U–Si bond lengths are 3.16 Å. Ru2+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with eight equivalent USi8 hexagonal bipyramids, corners with four equivalent RuSi4 tetrahedra, edges with four equivalent USi8 hexagonal bipyramids, and edges with four equivalent RuSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U4+, four equivalent Ru2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Si3Ru by Materials Project

U2RuSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.98–3.04 Å. In the second U5+ site, U5+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are four shorter (3.00 Å) and four longer (3.05 Å) U–Si bond lengths. Ru2+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) Ru–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U5+ and three Si4- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 2-coordinate geometry to six U5+, two equivalent Ru2+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 1-coordinate geometry to six U5+, one Ru2+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Si3Ru by Materials Project

U2RuSi3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to twelve equivalent Si4- atoms to form USi12 cuboctahedra that share edges with twelve equivalent USi8 hexagonal bipyramids, faces with two equivalent USi12 cuboctahedra, and faces with six equivalent USi8 hexagonal bipyramids. There are six shorter (2.98 Å) and six longer (3.02 Å) U–Si bond lengths. In the second U5+ site, U5+ is bonded to eight equivalent Si4- atoms to form USi8 hexagonal bipyramids that share corners with eight equivalent USi8 hexagonal bipyramids, edges with four equivalent USi12 cuboctahedra, edges with four equivalent USi8 hexagonal bipyramids, faces with two equivalent USi12 cuboctahedra, and faces with two equivalent USi8 hexagonal bipyramids. There are four shorter (3.02 Å) and four longer (3.07 Å) U–Si bond lengths. Ru2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ru–Si bond lengths are 2.41 Å. Si4- is bonded in a 1-coordinate geometry to six U5+, one Ru2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USiRu by Materials Project

URuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to two equivalent U, four equivalent Ru, and five equivalent Si atoms. Both U–U bond lengths are 2.85 Å. There are three shorter (2.96 Å) and one longer (3.06 Å) U–Ru bond lengths. There are a spread of U–Si bond distances ranging from 2.89–3.04 Å. Ru is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Si atoms. There are three shorter (2.46 Å) and one longer (2.47 Å) Ru–Si bond lengths. Si is bonded in a 9-coordinate geometry to five equivalent U and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Si5Ru3 by Materials Project

U2Ru3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of U–Si bond distances ranging from 2.96–3.29 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Ru–Si bond distances ranging from 2.41–2.61 Å. In the second Ru2+ site, Ru2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ru–Si bond distances ranging from 2.36–2.49 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent U3+, three Ru2+, and two Si+2.40- atoms. There are one shorter (2.50 Å) and one longer (2.55 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 3-coordinate geometry to four equivalent U3+, three Ru2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four equivalent U3+ and four equivalent Ru2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 3-coordinate geometry to four equivalent U3+, three Ru2+, and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗