Materials Data on Ba(CuSb)2 by Materials Project

Abstract

BaCu2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.53 Å) and four longer (3.68 Å) Ba–Sb bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.71 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.65 Å) and four longer (2.74 Å) Cu–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four equivalent Cu2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Cu2+ atoms.