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DOE OSTI2020

Materials Data on USb2Ru by Materials Project

URuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.13 Å) and four longer (3.33 Å) U–Sb bond lengths. Ru2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing RuSb4 tetrahedra. All Ru–Sb bond lengths are 2.74 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U4+ and four equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on USbRu by Materials Project

URuSb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to five Ru and six equivalent Sb atoms. There are four shorter (2.99 Å) and one longer (3.06 Å) U–Ru bond lengths. There are two shorter (3.15 Å) and four longer (3.34 Å) U–Sb bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Sb atoms. All Ru–Sb bond lengths are 2.76 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Sb atoms. All Ru–Sb bond lengths are 2.79 Å. Sb is bonded in a 10-coordinate geometry to six equivalent U and four Ru atoms.

36 MATERIALS SCIENCE↗