Materials Data on LiNdBO4 by Materials Project

Abstract

LiNdBO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. Nd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.67 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. There are four inequivalent O sites. In the first O site, O is bonded to one Li, two equivalent Nd, and one B atom to form distorted OLiNd2B trigonal pyramids that share corners with three equivalent OLi2NdB tetrahedra, corners with two equivalent OLiNd2B trigonal pyramids, and an edgeedge with one OLi2NdB tetrahedra. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Nd and one B atom. In the third O site, O is bonded in a 2-coordinate geometry to one Li, two equivalent Nd, and one B atom. In the fourth O site, O is bonded to two equivalent Li, one Nd, and one B atom to form distorted OLi2NdB tetrahedra that share corners with two equivalent OLi2NdB tetrahedra, corners with three equivalent OLiNd2B trigonal pyramids, and an edgeedge with one OLiNd2B trigonal pyramid.