Materials Data on SiS2 by Materials Project

Abstract

SiS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing SiS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing SiS4 tetrahedra. There are three shorter (2.15 Å) and one longer (2.17 Å) Si–S bond lengths. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing SiS4 tetrahedra. There are two shorter (2.15 Å) and two longer (2.16 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two Si4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two Si4+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two Si4+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Si4+ atoms.