LiMgSO4F crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(8), and one F(1) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and one F(2) atom. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with two equivalent Mg(2)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-46°. In the second Mg site, Mg(2) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-46°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with two equivalent Mg(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with two equivalent Mg(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-52°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mg(1), and one S(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mg(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mg(2), and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Mg(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(2), one Mg(2), and one S(2) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(2), one Mg(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Mg(1), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Mg(1), and one Mg(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Mg(1), and one Mg(2) atom.
LiMgSO4F crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(8), and one F(1) atom. The Li(1)-O(2) bond length is 2.23 Å. The Li(1)-O(4) bond length is 2.04 Å. The Li(1)-O(5) bond length is 2.13 Å. The Li(1)-O(8) bond length is 2.41 Å. The Li(1)-F(1) bond length is 1.88 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and one F(2) atom. The Li(2)-O(1) bond length is 2.17 Å. The Li(2)-O(2) bond length is 2.51 Å. The Li(2)-O(3) bond length is 2.13 Å. The Li(2)-O(6) bond length is 2.62 Å. The Li(2)-O(7) bond length is 2.21 Å. The Li(2)-F(2) bond length is 1.87 Å. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with two equivalent Mg(2)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-46°. The Mg(1)-O(1) bond length is 2.13 Å. The Mg(1)-O(2) bond length is 2.15 Å. The Mg(1)-O(7) bond length is 2.09 Å. The Mg(1)-O(8) bond length is 2.07 Å. The Mg(1)-F(1) bond length is 1.95 Å. The Mg(1)-F(2) bond length is 1.96 Å. In the second Mg site, Mg(2) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form MgO4F2 octahedra that share corners with two equivalent Mg(1)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-46°. The Mg(2)-O(3) bond length is 2.13 Å. The Mg(2)-O(4) bond length is 2.13 Å. The Mg(2)-O(5) bond length is 2.12 Å. The Mg(2)-O(6) bond length is 2.08 Å. The Mg(2)-F(1) bond length is 1.96 Å. The Mg(2)-F(2) bond length is 1.95 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with two equivalent Mg(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. The S(1)-O(1) bond length is 1.50 Å. The S(1)-O(3) bond length is 1.49 Å. The S(1)-O(5) bond length is 1.49 Å. The S(1)-O(7) bond length is 1.48 Å. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O4F2 octahedra and corners with two equivalent Mg(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-52°. The S(2)-O(2) bond length is 1.50 Å. The S(2)-O(4) bond length is 1.49 Å. The S(2)-O(6) bond length is 1.48 Å. The S(2)-O(8) bond length is 1.48 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Mg(1), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mg(1), and one S(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Mg(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Mg(2), and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Mg(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(2), one Mg(2), and one S(2) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(2), one Mg(1), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Mg(1), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Mg(1), and one Mg(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Mg(1), and one Mg(2) atom.