Materials Data on MgS3 by Materials Project

Abstract

MgS3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Mg2+ is bonded to six S+0.67- atoms to form a mixture of edge and corner-sharing MgS6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of Mg–S bond distances ranging from 2.62–2.76 Å. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a distorted see-saw-like geometry to four S+0.67- atoms. There are two shorter (2.24 Å) and two longer (2.53 Å) S–S bond lengths. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and two equivalent S+0.67- atoms. In the third S+0.67- site, S+0.67- is bonded to four equivalent Mg2+ and two equivalent S+0.67- atoms to form a mixture of distorted edge and corner-sharing SMg4S2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.