Materials Data on GaGeS4 by Materials Project

Abstract

Ge(Ga)S4 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Ga3+ is bonded to four S+1.75- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.30 Å. Ge4+ is bonded to four S+1.75- atoms to form GeS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are six inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the second S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the third S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the fourth S+1.75- site, S+1.75- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the fifth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom. In the sixth S+1.75- site, S+1.75- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom.