Materials Data on Ba3GaSe4Cl by Materials Project

Abstract

Ba3GaSe4Cl 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 to six Se2- and one Cl1- atom to form distorted BaSe6Cl pentagonal bipyramids that share corners with four equivalent GaSe4 tetrahedra, edges with two equivalent BaSe6Cl pentagonal bipyramids, and an edgeedge with one GaSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.20–3.35 Å. The Ba–Cl bond length is 3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Se2- and two equivalent Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.82 Å. There are one shorter (3.40 Å) and one longer (3.64 Å) Ba–Cl bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent BaSe6Cl pentagonal bipyramids and an edgeedge with one BaSe6Cl pentagonal bipyramid. There are two shorter (2.39 Å) and two longer (2.43 Å) Ga–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.