Materials Data on H3S by Materials Project

Abstract

SH3 crystallizes in the orthorhombic Cccm space group. The structure is one-dimensional and consists of eight hydrogen molecules and eight H2S ribbons oriented in the (0, 0, 1) direction. In each H2S ribbon, there are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two S1- atoms. There is one shorter (1.66 Å) and one longer (1.68 Å) H–S bond length. In the second H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one S1- atom. The H–S bond length is 1.36 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one S1- atom. The H–S bond length is 1.35 Å. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.33+ atoms. In the second S1- site, S1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.33+ atoms.