Materials Data on LiMo6(SeS3)2 by Materials Project

Abstract

LiMo6(SeS3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent Se2- and six equivalent S2- atoms. Both Li–Se bond lengths are 2.43 Å. All Li–S bond lengths are 3.21 Å. Mo+2.50+ is bonded to one Se2- and four equivalent S2- atoms to form a mixture of edge and corner-sharing MoSeS4 square pyramids. The Mo–Se bond length is 2.54 Å. There are a spread of Mo–S bond distances ranging from 2.44–2.50 Å. Se2- is bonded in a 1-coordinate geometry to one Li1+ and three equivalent Mo+2.50+ atoms. S2- is bonded in a 5-coordinate geometry to one Li1+ and four equivalent Mo+2.50+ atoms.