Materials Data on LiAsS2 by Materials Project

Abstract

LiAsS2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form a mixture of corner and edge-sharing LiS6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–S bond distances ranging from 2.66–2.90 Å. As3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.21 Å) and two longer (2.37 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and one As3+ atom to form a mixture of corner and edge-sharing SLi4As square pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent As3+ atoms.