Materials Data on Mn(GaS2)2 by Materials Project

Abstract

MnGa2S4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with eight GaS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.45 Å) Mn–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with four GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.21–2.42 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with four GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.22–2.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to two equivalent Mn2+ and two Ga3+ atoms to form corner-sharing SMn2Ga2 tetrahedra. In the fourth S2- site, S2- is bonded in a water-like geometry to two Ga3+ atoms.