Materials Data on Ba3AlSb3 by Materials Project

Abstract

Ba3AlSb3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with five equivalent BaSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with eight equivalent BaSb6 octahedra, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Ba–Sb bond distances ranging from 3.56–3.83 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.83 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with eight equivalent BaSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, and faces with two equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are two shorter (2.75 Å) and two longer (2.76 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Ba2+ and one Al3+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Al3+ atoms.