Materials Data on LiIn(MoSe)6 by Materials Project

Abstract

LiIn(MoSe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Se atoms. All Li–Se bond lengths are 2.80 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.75 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.70 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. Both Mo–Mo bond lengths are 2.68 Å. There are a spread of Mo–Se bond distances ranging from 2.61–2.73 Å. In is bonded in a trigonal planar geometry to three equivalent Se atoms. All In–Se bond lengths are 2.94 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Li and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.