Materials Data on LiIn(IO3)4 by Materials Project

Abstract

LiIn(IO3)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiIn(IO3)4 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share edges with two equivalent LiO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.