Materials Data on LiNiBO3 by Materials Project
LiNiBO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four equivalent NiO5 trigonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent NiO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni2+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one B3+ atom to form distorted OLiNi2B tetrahedra that share corners with five equivalent OLi2NiB trigonal pyramids and an edgeedge with one OLiNi2B tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Ni2+, and one B3+ atom to form distorted OLi2NiB trigonal pyramids that share corners with five equivalent OLiNi2B tetrahedra and an edgeedge with one OLi2NiB trigonal pyramid.