Materials Data on Li2Ni3(BO3)3 by Materials Project

Abstract

Li2Ni3(BO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six NiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six NiO5 square pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six NiO5 square pyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six NiO5 square pyramids and corners with two equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. There are three inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to five O2- atoms to form distorted NiO5 square pyramids that share corners with four LiO4 tetrahedra and edges with two equivalent NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.96–2.08 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with four LiO4 tetrahedra and edges with two equivalent NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 2.01–2.09 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with four LiO4 tetrahedra and edges with two equivalent NiO5 square pyramids. There are a spread of Ni–O bond distances ranging from 1.98–2.12 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second 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 third 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 fourth 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 fifth 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. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni+2.33+, and one B3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiNi2B tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni+2.33+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni+2.33+ and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiNi2B tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ni+2.33+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one B3+ atom to form distorted OLiNi2B tetrahedra that share corners with five OLi2NiB tetrahedra and an edgeedge with one OLiNi2B tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one B3+ atom to form distorted corner-sharing OLiNi2B tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ni+2.33+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ni+2.33+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ni+2.33+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one B3+ atom to form distorted OLiNi2B tetrahedra that share corners with three OLi2NiB tetrahedra and an edgeedge with one OLiNi2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one B3+ atom to form distorted corner-sharing OLiNi2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni+2.33+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Ni+2.33+, and one B3+ atom to form distorted corner-sharing OLi2NiB tetrahedra.