Materials Data on Li7Br3O2 by Materials Project

Abstract

Li7O2Br3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- and four Br1- atoms. Both Li–O bond lengths are 1.99 Å. There are two shorter (2.84 Å) and two longer (2.88 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent Br1- atoms. The Li–O bond length is 1.93 Å. All Li–Br bond lengths are 2.82 Å. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Li–O bond lengths are 2.01 Å. All Li–Br bond lengths are 2.82 Å. O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with five equivalent OLi6 octahedra and faces with four equivalent BrLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to twelve Li1+ atoms to form BrLi12 cuboctahedra that share corners with four equivalent BrLi12 cuboctahedra, faces with four equivalent BrLi12 cuboctahedra, and faces with eight equivalent OLi6 octahedra. In the second Br1- site, Br1- is bonded in a 9-coordinate geometry to nine Li1+ atoms.