Materials Data on LiZnBO3 by Materials Project

Abstract

LiZnBO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with five equivalent ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.29 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Zn2+, and one B3+ atom to form distorted OLi2ZnB trigonal pyramids that share corners with five equivalent OLiZn2B tetrahedra and corners with two equivalent OLi2ZnB trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Zn2+, and one B3+ atom to form distorted OLiZn2B tetrahedra that share corners with two equivalent OLiZn2B tetrahedra and corners with five equivalent OLi2ZnB trigonal pyramids.