LiBi(BO3)2 is Calcite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom.
LiBi(BO3)2 is Calcite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Both Li(1)-O(1) bond lengths are 2.42 Å. Both Li(1)-O(2) bond lengths are 2.15 Å. Both Li(1)-O(3) bond lengths are 2.13 Å. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.38 Å. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.39 Å. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-57°. Both Bi(1)-O(1) bond lengths are 2.16 Å. Both Bi(1)-O(2) bond lengths are 2.16 Å. Both Bi(1)-O(3) bond lengths are 2.16 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one Bi(1) atom.