Materials Data on MgTi2S5 by Materials Project

Abstract

MgTi2S5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.73–3.16 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.20–2.50 Å. In the second Ti4+ site, Ti4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.20–2.50 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Ti4+ atoms to form distorted corner-sharing SMg2Ti2 tetrahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Mg2+ and three equivalent Ti4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Mg2+ and three equivalent Ti4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Ti4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Ti4+ atom.