Materials Data on Ba2ZnGe2S6O by Materials Project

Abstract

Ba2ZnGe2S6O crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to seven S2- and one O2- atom. There are a spread of Ba–S bond distances ranging from 3.22–3.26 Å. The Ba–O bond length is 3.07 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent GeS3O tetrahedra. All Zn–S bond lengths are 2.37 Å. Ge4+ is bonded to three S2- and one O2- atom to form distorted GeS3O tetrahedra that share a cornercorner with one GeS3O tetrahedra and corners with two equivalent ZnS4 tetrahedra. There are one shorter (2.17 Å) and two longer (2.25 Å) Ge–S bond lengths. The Ge–O bond length is 1.87 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Zn2+, and one Ge4+ atom. 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. O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ge4+ atoms.