Materials Data on Sr(CuSb)2 by Materials Project

Abstract

SrCu2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.43 Å) and four longer (3.67 Å) Sr–Sb bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.57 Å) and four longer (2.72 Å) Cu–Sb bond lengths. In the second 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 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five Cu2+ atoms. In the second Sb3- site, Sb3- is bonded to four equivalent Sr2+ and four equivalent Cu2+ atoms to form a mixture of distorted face and edge-sharing SbSr4Cu4 tetrahedra.