Materials Data on LiIO4 by Materials Project

Abstract

LiO4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with five equivalent IO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.00–2.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Li and one I atom. The O–I bond length is 1.79 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one I atom. The O–I bond length is 1.79 Å. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Li and one I atom. The O–I bond length is 1.81 Å. I is bonded to four O atoms to form IO4 tetrahedra that share corners with five equivalent LiO5 trigonal bipyramids.