Materials Data on Ba(GaSb)2 by Materials Project

Abstract

BaGa2Sb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first 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 3.58–3.83 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 3.57–3.69 Å. There are four inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent Sb3- atoms. There are two shorter (2.75 Å) and one longer (2.85 Å) Ga–Sb bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.73 Å) and one longer (2.82 Å) Ga–Sb bond lengths. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.70 Å) and two longer (2.75 Å) Ga–Sb bond lengths. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.74 Å) and two longer (2.77 Å) Ga–Sb bond lengths. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga2+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ga2+ atoms. In the third Sb3- site, Sb3- is bonded to three equivalent Ba2+ and three Ga2+ atoms to form distorted edge-sharing SbBa3Ga3 octahedra. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to three Ba2+ and three equivalent Ga2+ atoms.