Materials Data on LiNi(PS3)2 by Materials Project

Abstract

LiNi(PS3)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one LiNi(PS3)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share edges with three equivalent NiS6 octahedra. There are four shorter (2.61 Å) and two longer (2.64 Å) Li–S bond lengths. Ni1+ is bonded to six S2- atoms to form NiS6 octahedra that share edges with three equivalent LiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.36–2.43 Å. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two 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 trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni1+, and one P5+ atom.