Materials Data on KGaGeS4 by Materials Project

Abstract

KGaGeS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.75 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.81 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.24–2.35 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra and corners with three GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.25–2.32 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 a cornercorner with one GaS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and an edgeedge with one GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with three GaS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.28 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+ and two Ga3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two K1+, one Ga3+, and one Ge4+ atom.