Materials Data on MgV2S5 by Materials Project

Abstract

MgV2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.63–2.98 Å. V4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.13–2.42 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two equivalent V4+ atoms to form distorted corner-sharing SMg2V2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three equivalent V4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one V4+ atom.