Materials Data on Ce2SbAu3 by Materials Project

Abstract

Ce2Au3Sb crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to ten Au1- and two equivalent Sb3- atoms to form a mixture of edge and face-sharing CeSb2Au10 cuboctahedra. There are a spread of Ce–Au bond distances ranging from 3.21–3.36 Å. Both Ce–Sb bond lengths are 3.46 Å. In the second Ce3+ site, Ce3+ is bonded to eight Au1- and four equivalent Sb3- atoms to form a mixture of edge and face-sharing CeSb4Au8 cuboctahedra. There are a spread of Ce–Au bond distances ranging from 3.21–3.50 Å. All Ce–Sb bond lengths are 3.38 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 9-coordinate geometry to six Ce3+ and three Au1- atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 2-coordinate geometry to six Ce3+, one Au1-, and two equivalent Sb3- atoms. Both Au–Sb bond lengths are 2.80 Å. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to six Ce3+, two equivalent Au1-, and one Sb3- atom. The Au–Sb bond length is 2.83 Å. Sb3- is bonded in a 3-coordinate geometry to six Ce3+ and three Au1- atoms.