Materials Data on LiIO3 by Materials Project

Abstract

LiIO3 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.