Materials Data on Ba2Ge(Sb2S5)2 by Materials Project

Abstract

Ba2Ge(Sb2S5)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.57 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent SbS5 square pyramids. All Ge–S bond lengths are 2.24 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Sb–S bond lengths. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent GeS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.49–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ge4+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two Sb3+ atoms.