Materials Data on MgScS3 by Materials Project

Abstract

MgScS3 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 ScS4 tetrahedra and edges with three equivalent MgS6 octahedra. There are a spread of Mg–S bond distances ranging from 2.59–2.65 Å. Sc3+ is bonded to four S+1.67- atoms to form ScS4 tetrahedra that share corners with eight equivalent MgS6 octahedra and an edgeedge with one ScS4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–74°. There are two shorter (2.43 Å) and two longer (2.49 Å) Sc–S bond lengths. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Sc3+ atom. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Sc3+ atoms to form distorted edge-sharing SMg2Sc2 tetrahedra.