Materials Data on Sr3AlSb3 by Materials Project

Abstract

Sr3AlSb3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.37–3.67 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with five equivalent SrSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with eight equivalent SrSb6 octahedra, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.70 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with eight equivalent SrSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are two shorter (2.71 Å) and two longer (2.74 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Al3+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Sr2+ and one Al3+ atom.