LiNiSO4F crystallizes in the triclinic P-1 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(1), one O(4), one O(5), one O(7), and one F(1) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), one O(8), and one F(2) atom. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Ni(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 are 48°. In the second Ni site, Ni(2) is bonded to one O(5), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Ni(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 are 48°. 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 Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. 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 Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Ni(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 Ni(1), 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 Ni(1), and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(2), and one S(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Ni(2), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one Ni(2) atom.
LiNiSO4F crystallizes in the triclinic P-1 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(1), one O(4), one O(5), one O(7), and one F(1) atom. The Li(1)-O(1) bond length is 2.44 Å. The Li(1)-O(4) bond length is 2.08 Å. The Li(1)-O(5) bond length is 2.04 Å. The Li(1)-O(7) bond length is 2.11 Å. The Li(1)-F(1) bond length is 1.86 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(6), one O(8), and one F(2) atom. The Li(2)-O(2) bond length is 2.45 Å. The Li(2)-O(3) bond length is 2.08 Å. The Li(2)-O(6) bond length is 2.04 Å. The Li(2)-O(8) bond length is 2.11 Å. The Li(2)-F(2) bond length is 1.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Ni(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 are 48°. The Ni(1)-O(1) bond length is 2.07 Å. The Ni(1)-O(2) bond length is 2.07 Å. The Ni(1)-O(3) bond length is 2.12 Å. The Ni(1)-O(4) bond length is 2.12 Å. The Ni(1)-F(1) bond length is 1.99 Å. The Ni(1)-F(2) bond length is 1.99 Å. In the second Ni site, Ni(2) is bonded to one O(5), one O(6), one O(7), one O(8), one F(1), and one F(2) atom to form NiO4F2 octahedra that share corners with two equivalent Ni(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 are 48°. The Ni(2)-O(5) bond length is 2.11 Å. The Ni(2)-O(6) bond length is 2.10 Å. The Ni(2)-O(7) bond length is 2.10 Å. The Ni(2)-O(8) bond length is 2.10 Å. The Ni(2)-F(1) bond length is 1.99 Å. The Ni(2)-F(2) bond length is 1.99 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 Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. The S(1)-O(1) bond length is 1.48 Å. The S(1)-O(3) bond length is 1.50 Å. The S(1)-O(5) bond length is 1.50 Å. The S(1)-O(7) bond length is 1.49 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 Ni(1)O4F2 octahedra and corners with two equivalent Ni(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 34-51°. The S(2)-O(2) bond length is 1.48 Å. The S(2)-O(4) bond length is 1.50 Å. The S(2)-O(6) bond length is 1.50 Å. The S(2)-O(8) bond length is 1.49 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one Ni(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 Ni(1), 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 Ni(1), and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(2), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(2), and one S(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(2), and one S(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Ni(2), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one Ni(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one Ni(2) atom.