Materials Data on LiB6(H5O)2 by Materials Project

Abstract

Li(H2O)2(BH)6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules and two Li(H2O)2 clusters. In each Li(H2O)2 cluster, Li is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.00 Å) and two longer (2.16 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 0.97 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 two inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent Li and two equivalent H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two equivalent H atoms.