Materials Data on CaFe2S5 by Materials Project

Abstract

CaFe2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S+1.20- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.25 Å. Fe2+ is bonded to five S+1.20- atoms to form a mixture of distorted corner and edge-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.09–2.27 Å. There are three inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Fe2+ atoms. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Fe2+ atoms. In the third S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Fe2+ atom.