Materials Data on Ce2Cu3Sb4 by Materials Project

Abstract

Ce2Cu3Sb4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.30 Å) and four longer (3.35 Å) Ce–Sb bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.40 Å) and four longer (3.47 Å) Ce–Sb bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing CuSb4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.71 Å) Cu–Sb bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.48 Å) and four longer (2.63 Å) Cu–Sb bond lengths. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to four Ce3+, two equivalent Cu2+, and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.18 Å. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Ce3+ and five Cu2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu2+ atoms.