Materials Data on LiReO5 by Materials Project

Abstract

LiReO5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiReO5 sheet oriented in the (0, 0, 1) direction. Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent ReO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. Re is bonded to four O atoms to form ReO4 tetrahedra that share corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Li atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li and one Re atom. In the third O site, O is bonded in a single-bond geometry to one Re atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one Re atom.