Materials Data on BaGe2S5 by Materials Project

Abstract

BaGe2S5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Ba–S bond lengths are 3.31 Å. Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.18 Å) and three longer (2.25 Å) Ge–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded to three equivalent Ba2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SBa3Ge tetrahedra.