Materials Data on LiB(HO2)2 by Materials Project

Abstract

LiB(HO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one LiB(HO2)2 sheet oriented in the (0, 0, 1) direction. Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with six equivalent BO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–72°. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. 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 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Li, one B, and one O atom. The O–O bond length is 1.50 Å. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Li, one B, and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the fourth O site, O is bonded to two equivalent Li, one B, and one H atom to form distorted corner-sharing OLi2BH tetrahedra.