Materials Data on Ba7Ga4Sb9 by Materials Project

Abstract

Ba7Ga4Sb9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to six Sb+2.89- atoms. There are a spread of Ba–Sb bond distances ranging from 3.38–3.85 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.89- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with five equivalent BaSb7 pentagonal bipyramids, corners with five GaSb4 tetrahedra, edges with three equivalent BaSb7 pentagonal bipyramids, edges with four equivalent BaSb6 pentagonal pyramids, edges with two equivalent GaSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.84 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.89- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb6 pentagonal pyramids, corners with seven GaSb4 tetrahedra, edges with eight equivalent BaSb7 pentagonal bipyramids, edges with two equivalent BaSb6 pentagonal pyramids, and a faceface with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.84 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.89- atoms to form GaSb4 tetrahedra that share corners with four equivalent BaSb7 pentagonal bipyramids, corners with four equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with four equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.71–2.80 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.89- atoms to form GaSb4 tetrahedra that share corners with six equivalent BaSb7 pentagonal bipyramids, corners with three equivalent BaSb6 pentagonal pyramids, corners with three GaSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one BaSb6 pentagonal pyramid. There are a spread of Ga–Sb bond distances ranging from 2.65–2.78 Å. There are five inequivalent Sb+2.89- sites. In the first Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Ga3+, and one Sb+2.89- atom. The Sb–Sb bond length is 3.31 Å. In the second Sb+2.89- site, Sb+2.89- is bonded in a 3-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the third Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fourth Sb+2.89- site, Sb+2.89- is bonded to five Ba2+ and two Ga3+ atoms to form a mixture of distorted corner, edge, and face-sharing SbBa5Ga2 pentagonal bipyramids. In the fifth Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Ga3+, and one Sb+2.89- atom.