Materials Data on LiH2BrO5 by Materials Project

Abstract

LiH2O5Br crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.93 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (2.02 Å) and two longer (2.10 Å) Li–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Li, one H, and one Br atom. The O–Br bond length is 2.08 Å. In the second O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.66 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one O, and one Br atom. The O–O bond length is 1.45 Å. The O–Br bond length is 2.29 Å. In the fourth O site, O is bonded in a linear geometry to one Li and one Br atom. The O–Br bond length is 1.67 Å. In the fifth O site, O is bonded in a single-bond geometry to one H and one O atom. Br is bonded in a 4-coordinate geometry to four O atoms.