Li3B7O12 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 5-coordinate geometry to one O(10), one O(11), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one B(3)O4 tetrahedra,  a cornercorner with one B(4)O4 tetrahedra, and  an edgeedge with one B(6)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(7), and one O(9) atom to form LiO4 trigonal pyramids that share  a cornercorner with one B(3)O4 tetrahedra,  a cornercorner with one B(6)O4 tetrahedra, and corners with two equivalent B(4)O4 tetrahedra. There are seven inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(8) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(7) atom. In the third B site, B(3) is bonded to one O(10), one O(11), one O(2), and one O(9) atom to form BO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra and  a cornercorner with one Li(3)O4 trigonal pyramid. In the fourth B site, B(4) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form BO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one B(6)O4 tetrahedra, and corners with two equivalent Li(3)O4 trigonal pyramids. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(5), and one O(9) atom. In the sixth B site, B(6) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form BO4 tetrahedra that share  a cornercorner with one B(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 tetrahedra. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(12) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one B(4), and one B(7) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one B(4), and one B(6) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one B(1), and one B(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one B(4), and one B(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one B(2), and one B(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one B(2), and one B(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one B(1), and one B(6) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(3), one B(3), and one B(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one B(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one B(3), and one B(7) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one B(5) and one B(7) atom.
Li3B7O12 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 5-coordinate geometry to one O(10), one O(11), one O(3), one O(4), and one O(8) atom. The Li(1)-O(10) bond length is 2.15 Å. The Li(1)-O(11) bond length is 1.99 Å. The Li(1)-O(3) bond length is 1.94 Å. The Li(1)-O(4) bond length is 2.31 Å. The Li(1)-O(8) bond length is 2.04 Å. In the second Li site, Li(2) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one B(3)O4 tetrahedra,  a cornercorner with one B(4)O4 tetrahedra, and  an edgeedge with one B(6)O4 tetrahedra. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(6) bond length is 2.05 Å. The Li(2)-O(8) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(7), and one O(9) atom to form LiO4 trigonal pyramids that share  a cornercorner with one B(3)O4 tetrahedra,  a cornercorner with one B(6)O4 tetrahedra, and corners with two equivalent B(4)O4 tetrahedra. The Li(3)-O(1) bond length is 1.94 Å. The Li(3)-O(4) bond length is 1.97 Å. The Li(3)-O(7) bond length is 1.96 Å. The Li(3)-O(9) bond length is 1.93 Å. There are seven inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(8) atom. The B(1)-O(10) bond length is 1.36 Å. The B(1)-O(4) bond length is 1.39 Å. The B(1)-O(8) 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(6), and one O(7) atom. The B(2)-O(2) bond length is 1.37 Å. The B(2)-O(6) bond length is 1.37 Å. The B(2)-O(7) bond length is 1.37 Å. In the third B site, B(3) is bonded to one O(10), one O(11), one O(2), and one O(9) atom to form BO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra and  a cornercorner with one Li(3)O4 trigonal pyramid. The B(3)-O(10) bond length is 1.47 Å. The B(3)-O(11) bond length is 1.48 Å. The B(3)-O(2) bond length is 1.48 Å. The B(3)-O(9) bond length is 1.46 Å. In the fourth B site, B(4) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form BO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one B(6)O4 tetrahedra, and corners with two equivalent Li(3)O4 trigonal pyramids. The B(4)-O(1) bond length is 1.49 Å. The B(4)-O(3) bond length is 1.45 Å. The B(4)-O(5) bond length is 1.48 Å. The B(4)-O(7) bond length is 1.47 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(5), and one O(9) atom. The B(5)-O(12) bond length is 1.39 Å. The B(5)-O(5) bond length is 1.36 Å. The B(5)-O(9) bond length is 1.36 Å. In the sixth B site, B(6) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form BO4 tetrahedra that share  a cornercorner with one B(4)O4 tetrahedra,  a cornercorner with one Li(3)O4 trigonal pyramid, and  an edgeedge with one Li(2)O4 tetrahedra. The B(6)-O(3) bond length is 1.44 Å. The B(6)-O(4) bond length is 1.50 Å. The B(6)-O(6) bond length is 1.47 Å. The B(6)-O(8) bond length is 1.51 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(12) atom. The B(7)-O(1) bond length is 1.35 Å. The B(7)-O(11) bond length is 1.37 Å. The B(7)-O(12) bond length is 1.38 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one B(4), and one B(7) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), one B(2), and one B(3) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one B(4), and one B(6) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one B(1), and one B(6) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one B(4), and one B(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one B(2), and one B(6) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one B(2), and one B(4) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one B(1), and one B(6) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(3), one B(3), and one B(5) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one B(1), and one B(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Li(1), one B(3), and one B(7) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one B(5) and one B(7) atom.