Materials Data on UCu5Sn by Materials Project

Abstract

UCu5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a distorted hexagonal planar geometry to eighteen Cu and two Sn atoms. There are six shorter (2.87 Å) and twelve longer (3.25 Å) U–Cu bond lengths. Both U–Sn bond lengths are 3.36 Å. In the second U site, U is bonded in a distorted hexagonal planar geometry to eighteen Cu and two equivalent Sn atoms. There are six shorter (2.87 Å) and twelve longer (3.25 Å) U–Cu bond lengths. Both U–Sn bond lengths are 3.36 Å. In the third U site, U is bonded in a 6-coordinate geometry to twelve Cu and six equivalent Sn atoms. There are six shorter (3.01 Å) and six longer (3.32 Å) U–Cu bond lengths. All U–Sn bond lengths are 3.35 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent U and nine Cu atoms to form distorted CuU3Cu9 cuboctahedra that share corners with fifteen CuU3Cu9 cuboctahedra, edges with six equivalent CuU3Cu9 cuboctahedra, and faces with twenty-one CuU3Cu7Sn2 cuboctahedra. There are six shorter (2.53 Å) and three longer (2.87 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to three U, seven Cu, and two equivalent Sn atoms to form CuU3Cu7Sn2 cuboctahedra that share corners with seventeen CuU3Cu9 cuboctahedra, edges with six equivalent CuU3Cu7Sn2 cuboctahedra, and faces with fifteen CuU3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.55 Å. Both Cu–Sn bond lengths are 2.80 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent U, three equivalent Cu, and four equivalent Sn atoms. There are one shorter (2.60 Å) and three longer (2.99 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded to three equivalent U and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuU3Cu9 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Cu atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four U and ten Cu atoms. All Sn–U bond lengths are 3.35 Å. There are a spread of Sn–Cu bond distances ranging from 2.60–2.99 Å.