LiCr3Ni(SO4)6 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(15), one O(20), one O(21), and one O(3) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one S(1)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, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-68°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(14), one O(15), one O(2), one O(7), and one O(8) atom to form CrO6 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, and  a cornercorner with one Li(1)O4 trigonal pyramid. In the second Cr site, Cr(2) is bonded to one O(10), one O(11), one O(17), one O(18), one O(23), and one O(24) atom to form CrO6 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 Cr site, Cr(3) is bonded to one O(13), one O(20), one O(22), one O(4), one O(6), and one O(9) atom to form CrO6 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, and  a cornercorner with one Li(1)O4 trigonal pyramid. Ni(1) is bonded to one O(12), one O(16), one O(19), one O(21), one O(3), 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, and  an edgeedge with one Li(1)O4 trigonal pyramid. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(23), one O(3), one O(4), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-44°. In the second S site, S(2) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. In the third S site, S(3) is bonded to one O(1), one O(10), one O(12), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. In the fourth S site, S(4) is bonded to one O(13), one O(15), one O(19), and one O(24) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-46°. In the fifth S site, S(5) is bonded to one O(14), one O(16), one O(18), and one O(20) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-45°. In the sixth S site, S(6) is bonded to one O(17), one O(2), one O(21), and one O(22) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-45°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one S(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one S(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one S(5) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one S(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(5) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(6) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(4) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(3), and one S(5) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one S(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(1) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(4) atom.
LiCr3Ni(SO4)6 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(15), one O(20), one O(21), and one O(3) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one S(1)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, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-68°. The Li(1)-O(15) bond length is 2.00 Å. The Li(1)-O(20) bond length is 2.02 Å. The Li(1)-O(21) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.05 Å. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(14), one O(15), one O(2), one O(7), and one O(8) atom to form CrO6 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, and  a cornercorner with one Li(1)O4 trigonal pyramid. The Cr(1)-O(1) bond length is 1.98 Å. The Cr(1)-O(14) bond length is 2.03 Å. The Cr(1)-O(15) bond length is 2.06 Å. The Cr(1)-O(2) bond length is 2.00 Å. The Cr(1)-O(7) bond length is 2.00 Å. The Cr(1)-O(8) bond length is 2.03 Å. In the second Cr site, Cr(2) is bonded to one O(10), one O(11), one O(17), one O(18), one O(23), and one O(24) atom to form CrO6 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 Cr(2)-O(10) bond length is 2.00 Å. The Cr(2)-O(11) bond length is 2.00 Å. The Cr(2)-O(17) bond length is 2.00 Å. The Cr(2)-O(18) bond length is 1.98 Å. The Cr(2)-O(23) bond length is 2.00 Å. The Cr(2)-O(24) bond length is 2.01 Å. In the third Cr site, Cr(3) is bonded to one O(13), one O(20), one O(22), one O(4), one O(6), and one O(9) atom to form CrO6 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, and  a cornercorner with one Li(1)O4 trigonal pyramid. The Cr(3)-O(13) bond length is 2.00 Å. The Cr(3)-O(20) bond length is 2.05 Å. The Cr(3)-O(22) bond length is 2.04 Å. The Cr(3)-O(4) bond length is 2.01 Å. The Cr(3)-O(6) bond length is 2.01 Å. The Cr(3)-O(9) bond length is 2.02 Å. Ni(1) is bonded to one O(12), one O(16), one O(19), one O(21), one O(3), 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, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Ni(1)-O(12) bond length is 2.01 Å. The Ni(1)-O(16) bond length is 2.04 Å. The Ni(1)-O(19) bond length is 2.09 Å. The Ni(1)-O(21) bond length is 2.09 Å. The Ni(1)-O(3) bond length is 2.14 Å. The Ni(1)-O(5) bond length is 2.01 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded to one O(23), one O(3), one O(4), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-44°. The S(1)-O(23) bond length is 1.48 Å. The S(1)-O(3) bond length is 1.48 Å. The S(1)-O(4) bond length is 1.49 Å. The S(1)-O(8) bond length is 1.48 Å. In the second S site, S(2) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. The S(2)-O(11) bond length is 1.49 Å. The S(2)-O(5) bond length is 1.46 Å. The S(2)-O(7) bond length is 1.49 Å. The S(2)-O(9) bond length is 1.49 Å. In the third S site, S(3) is bonded to one O(1), one O(10), one O(12), and one O(6) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra, and  a cornercorner with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. The S(3)-O(1) bond length is 1.49 Å. The S(3)-O(10) bond length is 1.48 Å. The S(3)-O(12) bond length is 1.46 Å. The S(3)-O(6) bond length is 1.49 Å. In the fourth S site, S(4) is bonded to one O(13), one O(15), one O(19), and one O(24) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 29-46°. The S(4)-O(13) bond length is 1.49 Å. The S(4)-O(15) bond length is 1.52 Å. The S(4)-O(19) bond length is 1.46 Å. The S(4)-O(24) bond length is 1.47 Å. In the fifth S site, S(5) is bonded to one O(14), one O(16), one O(18), and one O(20) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-45°. The S(5)-O(14) bond length is 1.49 Å. The S(5)-O(16) bond length is 1.45 Å. The S(5)-O(18) bond length is 1.47 Å. The S(5)-O(20) bond length is 1.53 Å. In the sixth S site, S(6) is bonded to one O(17), one O(2), one O(21), and one O(22) atom to form SO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 26-45°. The S(6)-O(17) bond length is 1.48 Å. The S(6)-O(2) bond length is 1.47 Å. The S(6)-O(21) bond length is 1.49 Å. The S(6)-O(22) bond length is 1.48 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 Cr(1) and one S(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(6) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cr(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one S(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one S(3) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Cr(3) and one S(4) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Cr(1) and one S(5) atom. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Li(1), one Cr(1), and one S(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(5) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Cr(2) and one S(6) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(5) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ni(1) and one S(4) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(1), one Cr(3), and one S(5) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(1), and one S(6) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Cr(3) and one S(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(1) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Cr(2) and one S(4) atom.