Materials Data on La4Cu3Sb8 by Materials Project

Abstract

La4Cu3Sb8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of La–Sb bond distances ranging from 3.28–3.44 Å. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Sb2- atoms to form edge-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.66 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.64 Å. There are three inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four equivalent La3+ and three Cu+1.33+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.14 Å. In the third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb2- atoms.