Materials Data on LiInI4 by Materials Project

Abstract

LiInI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with two equivalent LiI6 octahedra, corners with two equivalent InI4 tetrahedra, an edgeedge with one LiI6 octahedra, and edges with two equivalent InI4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–I bond distances ranging from 2.90–3.30 Å. In3+ is bonded to four I1- atoms to form InI4 tetrahedra that share corners with two equivalent LiI6 octahedra and edges with two equivalent LiI6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of In–I bond distances ranging from 2.74–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to one Li1+ and one In3+ atom. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one In3+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one In3+ atom. In the fourth I1- site, I1- is bonded in a bent 120 degrees geometry to one Li1+ and one In3+ atom.