DOI: 10.17188/1290659
title: Materials Data on LiZnBO3 by Materials Project

description: LiZnBO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.07 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.23 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share edges with two LiO4 tetrahedra and edges with two ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.54 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra and corners with two ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.62 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.02 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Zn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Zn2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Zn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Zn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Zn2+, and one B3+ atom.