Li2NiBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. Ni(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form NiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Ni(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form distorted corner-sharing OLi2NiB tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form distorted corner-sharing OLi2NiB tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form distorted corner-sharing OLi2NiB tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form distorted corner-sharing OLi2NiB tetrahedra.
Li2NiBO4 is beta beryllia-derived structured and crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(3) bond length is 1.94 Å. The Li(1)-O(4) bond length is 1.91 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. The Li(2)-O(1) bond length is 2.06 Å. The Li(2)-O(2) bond length is 2.02 Å. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-O(4) bond length is 1.97 Å. Ni(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form NiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. The Ni(1)-O(1) bond length is 1.89 Å. The Ni(1)-O(2) bond length is 1.88 Å. The Ni(1)-O(3) bond length is 1.86 Å. The Ni(1)-O(4) bond length is 1.85 Å. B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent Ni(1)O4 tetrahedra. The B(1)-O(1) bond length is 1.49 Å. The B(1)-O(2) bond length is 1.50 Å. The B(1)-O(3) bond length is 1.50 Å. The B(1)-O(4) bond length is 1.49 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form distorted corner-sharing OLi2NiB tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form distorted corner-sharing OLi2NiB tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form distorted corner-sharing OLi2NiB tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Ni(1), and one B(1) atom to form distorted corner-sharing OLi2NiB tetrahedra.