Materials Data on LiAl(PS3)2 by Materials Project

Abstract

LiAl(PS3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiAl(PS3)2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent AlS6 octahedra. There are a spread of Li–S bond distances ranging from 2.67–2.71 Å. Al3+ is bonded to six S2- atoms to form AlS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Al–S bond distances ranging from 2.43–2.48 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P4+ atom.