Materials Data on Ba(ZnSb)2 by Materials Project

Abstract

BaZn2Sb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.78 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.71–2.80 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.85 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and four Zn2+ atoms.