Materials Data on GeS2 by Materials Project

Abstract

GeS2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. In the fourth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.25 Å) Ge–S bond lengths. In the fifth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.25 Å) Ge–S bond lengths. In the sixth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.25 Å) Ge–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the seventh S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the eighth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the ninth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the tenth S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the eleventh S2- site, S2- is bonded in a water-like geometry to two Ge4+ atoms. In the twelfth S2- site, S2- is bonded in a water-like geometry to two equivalent Ge4+ atoms.