Materials Data on LiBi3(BrO2)2 by Materials Project

Abstract

LiBi3(O2Br)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.07 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.33 Å) and two longer (3.40 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. There are two shorter (2.26 Å) and two longer (2.27 Å) Bi–O bond lengths. There are a spread of Bi–Br bond distances ranging from 3.45–3.50 Å. O2- is bonded to one Li1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OLiBi3 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.