Li3Bi(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. Bi(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one B(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one B(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Li(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Li(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one B(2), and two equivalent Bi(1) atoms.
Li3Bi(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(5) atom. The Li(1)-O(1) bond length is 1.90 Å. The Li(1)-O(2) bond length is 1.85 Å. The Li(1)-O(5) bond length is 1.88 Å. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. The Li(2)-O(3) bond length is 1.96 Å. The Li(2)-O(5) bond length is 1.90 Å. There is one shorter (1.98 Å) and one longer (2.00 Å) Li(2)-O(4) bond length. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. The Li(3)-O(3) bond length is 2.29 Å. The Li(3)-O(4) bond length is 2.01 Å. The Li(3)-O(5) bond length is 1.98 Å. The Li(3)-O(6) bond length is 2.08 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. The B(1)-O(1) bond length is 1.41 Å. The B(1)-O(3) bond length is 1.41 Å. The B(1)-O(4) bond length is 1.37 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(6) atom. The B(2)-O(2) bond length is 1.39 Å. The B(2)-O(5) bond length is 1.36 Å. The B(2)-O(6) bond length is 1.43 Å. Bi(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(6) atoms. The Bi(1)-O(1) bond length is 2.27 Å. The Bi(1)-O(2) bond length is 2.27 Å. The Bi(1)-O(3) bond length is 2.25 Å. There is one shorter (2.40 Å) and one longer (2.70 Å) Bi(1)-O(6) bond length. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one B(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one B(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), two equivalent Li(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Li(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one B(2), and two equivalent Bi(1) atoms.