Materials Data on CaCo2S5 by Materials Project

Abstract

CaCo2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.14 Å. Co4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.10–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Co4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Co4+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Co4+ atom.