DOI: 10.17188/1300094
title: Materials Data on Li3Ni(BO3)2 by Materials Project

description: Li3Ni(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, corners with three equivalent NiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two equivalent NiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.11 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one NiO5 trigonal bipyramid, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one NiO5 trigonal bipyramid, and edges with two LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.29 Å. Ni3+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with three LiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.90–2.01 Å. There are two 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 1.37–1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted OLi2NiB tetrahedra that share corners with three equivalent OLi2NiB tetrahedra, corners with two equivalent OLi4B trigonal bipyramids, and corners with three equivalent OLi2NiB trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ni3+, and one B3+ atom. In the third O2- site, O2- is bonded to four Li1+ and one B3+ atom to form distorted OLi4B trigonal bipyramids that share corners with five OLi2NiB tetrahedra, a cornercorner with one OLi2NiB trigonal pyramid, an edgeedge with one OLi4B trigonal bipyramid, and an edgeedge with one OLi2NiB trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ni3+, and one B3+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted OLi2NiB tetrahedra that share corners with three equivalent OLi2NiB tetrahedra, corners with three equivalent OLi4B trigonal bipyramids, and an edgeedge with one OLi2NiB trigonal pyramid. In the sixth O2- site, O2- is bonded to two Li1+, one Ni3+, and one B3+ atom to form distorted OLi2NiB trigonal pyramids that share corners with three equivalent OLi2NiB tetrahedra, a cornercorner with one OLi4B trigonal bipyramid, an edgeedge with one OLi2NiB tetrahedra, and an edgeedge with one OLi4B trigonal bipyramid.