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All sourcesNASA NTRSDOE OSTI
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↗