Li3Sn(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 to one O(5), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Sn(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Sn(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Sn(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. 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(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. Sn(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form distorted SnO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one B(1), and one Sn(1) atom to form distorted OLi2SnB tetrahedra that share  a cornercorner with one O(3)Li3B tetrahedra, corners with three equivalent O(5)Li3B tetrahedra, and corners with four equivalent O(4)Li2SnB tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one B(2), and one Sn(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one B(2) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(1)Li2SnB tetrahedra,  a cornercorner with one O(4)Li2SnB tetrahedra, corners with three equivalent O(5)Li3B tetrahedra, and  an edgeedge with one O(3)Li3B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one B(1), and one Sn(1) atom to form distorted OLi2SnB tetrahedra that share  a cornercorner with one O(3)Li3B tetrahedra,  a cornercorner with one O(5)Li3B tetrahedra, corners with four equivalent O(1)Li2SnB tetrahedra, and  an edgeedge with one O(5)Li3B tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one B(1) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(4)Li2SnB tetrahedra, corners with three equivalent O(1)Li2SnB tetrahedra, corners with three equivalent O(3)Li3B tetrahedra, and  an edgeedge with one O(4)Li2SnB tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one B(2), and one Sn(1) atom.
Li3Sn(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 to one O(5), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Sn(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The Li(1)-O(5) bond length is 1.94 Å. The Li(1)-O(6) bond length is 2.00 Å. There is one shorter (1.98 Å) and one longer (2.08 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Sn(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The Li(2)-O(1) bond length is 1.93 Å. The Li(2)-O(3) bond length is 1.93 Å. The Li(2)-O(4) bond length is 2.22 Å. The Li(2)-O(5) bond length is 1.94 Å. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Sn(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The Li(3)-O(1) bond length is 2.10 Å. The Li(3)-O(2) bond length is 2.01 Å. The Li(3)-O(4) bond length is 1.96 Å. The Li(3)-O(5) bond length is 1.94 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(4), and one O(5) atom. The B(1)-O(1) bond length is 1.41 Å. The B(1)-O(4) bond length is 1.43 Å. The B(1)-O(5) bond length is 1.35 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. The B(2)-O(2) bond length is 1.41 Å. The B(2)-O(3) bond length is 1.35 Å. The B(2)-O(6) bond length is 1.42 Å. Sn(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form distorted SnO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. The Sn(1)-O(1) bond length is 2.27 Å. The Sn(1)-O(2) bond length is 2.05 Å. The Sn(1)-O(4) bond length is 2.14 Å. The Sn(1)-O(6) bond length is 2.02 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one B(1), and one Sn(1) atom to form distorted OLi2SnB tetrahedra that share  a cornercorner with one O(3)Li3B tetrahedra, corners with three equivalent O(5)Li3B tetrahedra, and corners with four equivalent O(4)Li2SnB tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one B(2), and one Sn(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one B(2) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(1)Li2SnB tetrahedra,  a cornercorner with one O(4)Li2SnB tetrahedra, corners with three equivalent O(5)Li3B tetrahedra, and  an edgeedge with one O(3)Li3B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one B(1), and one Sn(1) atom to form distorted OLi2SnB tetrahedra that share  a cornercorner with one O(3)Li3B tetrahedra,  a cornercorner with one O(5)Li3B tetrahedra, corners with four equivalent O(1)Li2SnB tetrahedra, and  an edgeedge with one O(5)Li3B tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one B(1) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(4)Li2SnB tetrahedra, corners with three equivalent O(1)Li2SnB tetrahedra, corners with three equivalent O(3)Li3B tetrahedra, and  an edgeedge with one O(4)Li2SnB tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one B(2), and one Sn(1) atom.