Materials Data on Si2H6S by Materials Project

Abstract

Si2H6S crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight disilathiane molecules. there are two inequivalent Si sites. In the first Si site, Si is bonded to three H+0.33+ and one S2- atom to form corner-sharing SiH3S tetrahedra. All Si–H bond lengths are 1.49 Å. The Si–S bond length is 2.16 Å. In the second Si site, Si is bonded to three H+0.33+ and one S2- atom to form corner-sharing SiH3S tetrahedra. All Si–H bond lengths are 1.49 Å. The Si–S bond length is 2.16 Å. There are six inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the fourth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the fifth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. In the sixth H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one Si atom. S2- is bonded in a water-like geometry to two Si atoms.