Li2B3O4F3 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one B(1)O3F tetrahedra and corners with three equivalent B(2)O2F2 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), two equivalent O(1), and one F(3) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), one O(4), and one F(3) atom to form BO3F tetrahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra and  a cornercorner with one B(2)O2F2 tetrahedra. In the second B site, B(2) is bonded to one O(1), one O(2), one F(1), and one F(2) atom to form BO2F2 tetrahedra that share  a cornercorner with one B(1)O3F tetrahedra and corners with three equivalent Li(1)O2F2 tetrahedra. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one B(1), and one B(3) atom. In the second O site, O(1) is bonded to two equivalent Li(2), one B(1), and one B(2) atom to form distorted corner-sharing OLi2B2 tetrahedra. In the third O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one B(2), and one B(3) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one B(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one B(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(2) and one B(1) atom.
Li2B3O4F3 crystallizes in the orthorhombic P2_12_12_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share  a cornercorner with one B(1)O3F tetrahedra and corners with three equivalent B(2)O2F2 tetrahedra. The Li(1)-O(2) bond length is 1.97 Å. The Li(1)-O(3) bond length is 1.93 Å. The Li(1)-F(1) bond length is 1.88 Å. The Li(1)-F(2) bond length is 1.87 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), two equivalent O(1), and one F(3) atom. The Li(2)-O(4) bond length is 1.95 Å. There is one shorter (1.98 Å) and one longer (2.06 Å) Li(2)-O(1) bond length. The Li(2)-F(3) bond length is 1.83 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(3), one O(4), and one F(3) atom to form BO3F tetrahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra and  a cornercorner with one B(2)O2F2 tetrahedra. The B(1)-O(1) bond length is 1.45 Å. The B(1)-O(3) bond length is 1.45 Å. The B(1)-O(4) bond length is 1.45 Å. The B(1)-F(3) bond length is 1.45 Å. In the second B site, B(2) is bonded to one O(1), one O(2), one F(1), and one F(2) atom to form BO2F2 tetrahedra that share  a cornercorner with one B(1)O3F tetrahedra and corners with three equivalent Li(1)O2F2 tetrahedra. The B(2)-O(1) bond length is 1.43 Å. The B(2)-O(2) bond length is 1.45 Å. The B(2)-F(1) bond length is 1.45 Å. The B(2)-F(2) bond length is 1.43 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The B(3)-O(2) bond length is 1.37 Å. The B(3)-O(3) bond length is 1.37 Å. The B(3)-O(4) bond length is 1.36 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one B(1), and one B(3) atom. In the second O site, O(1) is bonded to two equivalent Li(2), one B(1), and one B(2) atom to form distorted corner-sharing OLi2B2 tetrahedra. In the third O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one B(2), and one B(3) atom. In the fourth O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one B(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one B(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(2) and one B(1) atom.