Materials Data on BaLiBS3 by Materials Project

Abstract

LiBaBS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–2.91 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.54 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.84 Å) B–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+, three equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Li1+, three equivalent Ba2+, and one B3+ atom.