Materials Data on Zn4Ga2S7 by Materials Project

Abstract

Zn4Ga2S7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Zn–S bond distances ranging from 2.42–3.04 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 trigonal pyramids that share corners with three equivalent GaS4 tetrahedra and an edgeedge with one GaS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.42 Å. In the third Zn2+ site, Zn2+ is bonded to five S2- atoms to form distorted ZnS5 trigonal bipyramids that share corners with three GaS4 tetrahedra, an edgeedge with one GaS4 tetrahedra, and edges with two equivalent ZnS5 trigonal bipyramids. There are a spread of Zn–S bond distances ranging from 2.48–3.01 Å. In the fourth Zn2+ site, Zn2+ is bonded in a bent 150 degrees geometry to two S2- atoms. There are one shorter (2.14 Å) and one longer (2.16 Å) Zn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form distorted GaS4 tetrahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent ZnS5 trigonal bipyramids, an edgeedge with one ZnS5 trigonal bipyramid, and an edgeedge with one ZnS4 trigonal pyramid. There are one shorter (2.28 Å) and three longer (2.30 Å) Ga–S bond lengths. In the second 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 ZnS5 trigonal bipyramid, and corners with three equivalent ZnS4 trigonal pyramids. There are a spread of Ga–S bond distances ranging from 2.25–2.35 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Zn2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Zn2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Zn2+ and two Ga3+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Zn2+ and one Ga3+ atom.