Materials Data on Ba3GaSb3 by Materials Project

Abstract

Ba3GaSb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and faces with two equivalent GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.68 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and faces with two equivalent GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ba–Sb bond distances ranging from 3.53–3.72 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ba–Sb bond distances ranging from 3.56–3.81 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form BaSb6 octahedra that share corners with six BaSb6 octahedra, corners with four equivalent GaSb4 tetrahedra, edges with twelve BaSb6 octahedra, and a faceface with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.80 Å. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with twelve BaSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, and faces with four BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Ga–Sb bond distances ranging from 2.76–2.80 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six Ba2+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SbBa6Ga pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded to six Ba2+ and one Ga3+ atom to form a mixture of distorted face, edge, and corner-sharing SbBa6Ga pentagonal bipyramids. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms.