Materials Data on BaGa2GeS6 by Materials Project

Abstract

BaGa2GeS6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with two equivalent GeS4 tetrahedra, corners with four GaS4 tetrahedra, edges with six equivalent BaS12 cuboctahedra, edges with three equivalent GeS4 tetrahedra, and edges with six GaS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.49–3.80 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with two equivalent GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with three equivalent BaS12 cuboctahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with two equivalent GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with three equivalent BaS12 cuboctahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent BaS12 cuboctahedra, corners with four GaS4 tetrahedra, and edges with three equivalent BaS12 cuboctahedra. There are one shorter (2.23 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two Ga3+ atoms.