Materials Data on USb2Au by Materials Project

Abstract

UAuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded to four equivalent Au1- and eight Sb+2.50- atoms to form USb8Au4 cuboctahedra that share corners with four equivalent USb8Au4 cuboctahedra, edges with eight equivalent USb8Au4 cuboctahedra, edges with eight equivalent AuU4Sb4Au4 cuboctahedra, faces with four equivalent USb8Au4 cuboctahedra, and faces with four equivalent AuU4Sb4Au4 cuboctahedra. All U–Au bond lengths are 3.35 Å. There are four shorter (3.17 Å) and four longer (3.28 Å) U–Sb bond lengths. Au1- is bonded to four equivalent U6+, four equivalent Au1-, and four equivalent Sb+2.50- atoms to form distorted AuU4Sb4Au4 cuboctahedra that share corners with four equivalent AuU4Sb4Au4 cuboctahedra, edges with eight equivalent USb8Au4 cuboctahedra, faces with four equivalent USb8Au4 cuboctahedra, and faces with eight equivalent AuU4Sb4Au4 cuboctahedra. All Au–Au bond lengths are 3.12 Å. All Au–Sb bond lengths are 2.94 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent U6+ and four equivalent Au1- atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent U6+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.12 Å.