Materials Data on GeS2 by Materials Project

Abstract

GeS2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two GeS2 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GeS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GeS4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.25 Å) Ge–S bond lengths. In the fourth Ge4+ site, Ge4+ is bonded to four S2- atoms to form corner-sharing GeS4 tetrahedra. There are three shorter (2.24 Å) and one longer (2.26 Å) Ge–S bond lengths. There are eight 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 Ge4+ atoms. In the seventh S2- site, S2- is bonded in an L-shaped geometry to two Ge4+ atoms. In the eighth S2- site, S2- is bonded in an L-shaped geometry to two Ge4+ atoms.