Materials Data on Li2BSeO4 by Materials Project

Abstract

Li2BSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Li2BSeO4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.23 Å. In the second Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.35 Å) and one longer (1.50 Å) B–O bond length. Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.69 Å) and one longer (1.83 Å) Se–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to three Li and one B atom to form distorted corner-sharing OLi3B tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to two Li and one B atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one B, and one Se atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one Se atom.