Materials Data on MgInS3 by Materials Project

Abstract

MgInS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form MgS6 octahedra that share corners with eight equivalent InS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.67 Å. In3+ is bonded to four S+1.67- atoms to form InS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of In–S bond distances ranging from 2.48–2.52 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one In3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent In3+ atoms to form edge-sharing SMg2In2 tetrahedra.