Materials Data on Ba(SbAu)2 by Materials Project

Abstract

Ba(AuSb)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to eight Au1- and two equivalent Sb atoms. There are a spread of Ba–Au bond distances ranging from 3.45–4.01 Å. Both Ba–Sb bond lengths are 3.63 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 10-coordinate geometry to four equivalent Ba2+, two equivalent Au1-, and four equivalent Sb atoms. Both Au–Au bond lengths are 3.09 Å. There are one shorter (2.86 Å) and three longer (2.87 Å) Au–Sb bond lengths. In the second Au1- site, Au1- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Sb atoms. There are a spread of Au–Sb bond distances ranging from 2.75–2.94 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Au1- atoms to form a mixture of corner and edge-sharing SbAu4 tetrahedra. In the second Sb site, Sb is bonded in a 5-coordinate geometry to two equivalent Ba2+ and five Au1- atoms.