Materials Data on Ba(ZnSb)2 by Materials Project

Abstract

BaZn2Sb2 crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two BaZn2Sb2 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a distorted square co-planar geometry to four equivalent Sb3- atoms. All Ba–Sb bond lengths are 3.42 Å. Zn2+ is bonded to four Sb3- atoms to form a mixture of edge and corner-sharing ZnSb4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.98 Å) Zn–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Zn2+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Zn2+ atoms.