Materials Data on Ce4Zn3Sb8 by Materials Project

Abstract

Ce4Zn3Sb8 crystallizes in the tetragonal P-4m2 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 Sb+2.25- atoms. There are four shorter (3.28 Å) and four longer (3.33 Å) Ce–Sb bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of Ce–Sb bond distances ranging from 3.26–3.31 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent Sb+2.25- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.85 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing ZnSb4 tetrahedra. All Zn–Sb bond lengths are 2.74 Å. There are four inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Zn2+ atoms. In the second Sb+2.25- site, Sb+2.25- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Zn2+ atoms. In the third Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.16 Å. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms.