Materials Data on Ga2Sn2S5 by Materials Project

Ga2Sn2S5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.32 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.66–3.15 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–3.16 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ga3+ and one Sn2+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ga3+ and one Sn2+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to two Ga3+ and one Sn2+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and two Sn2+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ga3+ and three Sn2+ atoms.