Materials Data on Mg(InS2)2 by Materials Project

Abstract

MgIn2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form distorted MgS4 trigonal pyramids that share corners with eight equivalent InS4 tetrahedra. All Mg–S bond lengths are 2.49 Å. In3+ is bonded to four equivalent S2- atoms to form distorted InS4 tetrahedra that share corners with four equivalent InS4 tetrahedra and corners with four equivalent MgS4 trigonal pyramids. There are two shorter (2.50 Å) and two longer (2.51 Å) In–S bond lengths. S2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent In3+ atoms.