LiNi(SO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-74°. In the third Li site, Li(3) is bonded to one O(13), one O(20), one O(3), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-72°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the second Ni site, Ni(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-46°. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-47°. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-51°. In the fourth S site, S(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 21-46°. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. In the sixth S site, S(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 23-45°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one S(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one S(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one S(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(3), and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one S(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(3), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Ni(1), and one S(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(1) atom.
LiNi(SO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The Li(1)-O(1) bond length is 2.10 Å. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(4) bond length is 2.10 Å. The Li(1)-O(6) bond length is 2.12 Å. The Li(1)-O(7) bond length is 2.23 Å. The Li(1)-O(9) bond length is 2.22 Å. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-74°. The Li(2)-O(11) bond length is 2.04 Å. The Li(2)-O(15) bond length is 2.06 Å. The Li(2)-O(5) bond length is 2.01 Å. The Li(2)-O(7) bond length is 1.92 Å. In the third Li site, Li(3) is bonded to one O(13), one O(20), one O(3), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-72°. The Li(3)-O(13) bond length is 2.02 Å. The Li(3)-O(20) bond length is 2.05 Å. The Li(3)-O(3) bond length is 2.07 Å. The Li(3)-O(9) bond length is 1.93 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(12), one O(15), one O(20), one O(3), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  an edgeedge with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Ni(1)-O(11) bond length is 2.08 Å. The Ni(1)-O(12) bond length is 2.02 Å. The Ni(1)-O(15) bond length is 2.16 Å. The Ni(1)-O(20) bond length is 2.07 Å. The Ni(1)-O(3) bond length is 2.11 Å. The Ni(1)-O(8) bond length is 2.06 Å. In the second Ni site, Ni(2) is bonded to one O(16), one O(18), one O(19), one O(21), one O(23), and one O(24) atom to form NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra, and  a cornercorner with one S(6)O4 tetrahedra. The Ni(2)-O(16) bond length is 2.06 Å. The Ni(2)-O(18) bond length is 2.10 Å. The Ni(2)-O(19) bond length is 2.08 Å. The Ni(2)-O(21) bond length is 2.06 Å. The Ni(2)-O(23) bond length is 2.08 Å. The Ni(2)-O(24) bond length is 2.06 Å. In the third Ni site, Ni(3) is bonded to one O(10), one O(13), one O(14), one O(17), one O(22), and one O(5) atom to form NiO6 octahedra that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra,  a cornercorner with one S(3)O4 tetrahedra,  a cornercorner with one S(4)O4 tetrahedra,  a cornercorner with one S(5)O4 tetrahedra,  a cornercorner with one S(6)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The Ni(3)-O(10) bond length is 2.04 Å. The Ni(3)-O(13) bond length is 2.01 Å. The Ni(3)-O(14) bond length is 1.99 Å. The Ni(3)-O(17) bond length is 2.02 Å. The Ni(3)-O(22) bond length is 2.03 Å. The Ni(3)-O(5) bond length is 2.02 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 25-46°. The S(1)-O(24) bond length is 1.47 Å. The S(1)-O(3) bond length is 1.49 Å. The S(1)-O(5) bond length is 1.53 Å. The S(1)-O(6) bond length is 1.47 Å. In the second S site, S(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-47°. The S(2)-O(13) bond length is 1.53 Å. The S(2)-O(21) bond length is 1.47 Å. The S(2)-O(7) bond length is 1.49 Å. The S(2)-O(8) bond length is 1.47 Å. In the third S site, S(3) is bonded to one O(14), one O(15), one O(23), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-51°. The S(3)-O(14) bond length is 1.50 Å. The S(3)-O(15) bond length is 1.50 Å. The S(3)-O(23) bond length is 1.47 Å. The S(3)-O(9) bond length is 1.48 Å. In the fourth S site, S(4) is bonded to one O(10), one O(11), one O(16), and one O(2) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, and  a cornercorner with one Li(2)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 21-46°. The S(4)-O(10) bond length is 1.50 Å. The S(4)-O(11) bond length is 1.51 Å. The S(4)-O(16) bond length is 1.47 Å. The S(4)-O(2) bond length is 1.46 Å. In the fifth S site, S(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. The S(5)-O(12) bond length is 1.49 Å. The S(5)-O(17) bond length is 1.49 Å. The S(5)-O(18) bond length is 1.47 Å. The S(5)-O(4) bond length is 1.48 Å. In the sixth S site, S(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form SO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra, and  a cornercorner with one Li(3)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 23-45°. The S(6)-O(1) bond length is 1.46 Å. The S(6)-O(19) bond length is 1.48 Å. The S(6)-O(20) bond length is 1.51 Å. The S(6)-O(22) bond length is 1.49 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one S(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one S(4) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one S(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(3), and one S(1) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one S(4) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ni(1), and one S(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(5) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(3), and one S(2) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Ni(3) and one S(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Ni(1), and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one S(4) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(5) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a distorted bent 120 degrees geometry to one Ni(2) and one S(6) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Ni(1), and one S(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(2) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ni(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ni(2) and one S(1) atom.