Materials Data on LiRe3 by Materials Project

Abstract

LiRe3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to fourteen Re atoms. There are a spread of Li–Re bond distances ranging from 2.64–3.07 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to fourteen Re atoms. There are a spread of Li–Re bond distances ranging from 2.64–3.07 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to four Li and four Re atoms to form a mixture of distorted corner, edge, and face-sharing ReLi4Re4 tetrahedra. All Re–Re bond lengths are 2.64 Å. In the second Re site, Re is bonded in a 8-coordinate geometry to six Li and eight equivalent Re atoms. In the third Re site, Re is bonded in a 8-coordinate geometry to six Li and eight equivalent Re atoms.