Materials Data on LiFeS2 by Materials Project

Abstract

LiFeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.09 Å. Fe3+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.22–2.28 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing SLi2Fe3 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Fe3+ atoms.