Materials Data on BaGeS3 by Materials Project

Abstract

BaGeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with six BaS8 hexagonal bipyramids, corners with four GeS4 tetrahedra, edges with four equivalent BaS8 hexagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.16–3.66 Å. In the second Ba2+ site, Ba2+ is bonded to eight S2- atoms to form distorted BaS8 hexagonal bipyramids that share corners with six BaS8 hexagonal bipyramids, corners with four GeS4 tetrahedra, edges with four equivalent BaS8 hexagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.17–3.65 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four BaS8 hexagonal bipyramids, corners with two equivalent GeS4 tetrahedra, and edges with three equivalent BaS8 hexagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.19–2.30 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four BaS8 hexagonal bipyramids, corners with two equivalent GeS4 tetrahedra, and edges with three equivalent BaS8 hexagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.19–2.30 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ge4+ atom.