Materials Data on MgCo2S5 by Materials Project

Abstract

MgCo2S5 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 2.48–2.99 Å. Co4+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.16–2.23 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mg2+ and two equivalent Co4+ atoms to form corner-sharing SMg2Co2 tetrahedra. In the second S2- site, S2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three equivalent Co4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Co4+, and one S2- atom. The S–S bond length is 2.15 Å.