Materials Data on MgCr2S5 by Materials Project

Abstract

MgCr2S5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.69–3.03 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Mg–S bond distances ranging from 2.69–3.03 Å. There are four inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.14–2.33 Å. In the second Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.12–2.33 Å. In the third Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.12–2.34 Å. In the fourth Cr4+ site, Cr4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CrS5 trigonal bipyramids. There are a spread of Cr–S bond distances ranging from 2.12–2.34 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two Cr4+ atoms to form distorted corner-sharing SMg2Cr2 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Mg2+ and two Cr4+ atoms to form distorted corner-sharing SMg2Cr2 tetrahedra. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Mg2+ and three Cr4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Cr4+ atom.