LiV(SO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(8), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 33-42°. In the second S site, S(2) is bonded to one O(10), one O(11), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 22-40°. In the third S site, S(3) is bonded to one O(12), one O(3), one O(4), and one O(5) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 37-42°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one S(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one S(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one S(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one S(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one S(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one S(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one S(3) atom.
LiV(SO4)3 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(2), one O(4), one O(5), and one O(7) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one S(1)O4 tetrahedra,  a cornercorner with one S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. The Li(1)-O(2) bond length is 2.28 Å. The Li(1)-O(4) bond length is 1.97 Å. The Li(1)-O(5) bond length is 2.13 Å. The Li(1)-O(7) bond length is 2.36 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. Both V(1)-O(1) bond lengths are 1.93 Å. Both V(1)-O(3) bond lengths are 1.90 Å. Both V(1)-O(6) bond lengths are 1.87 Å. In the second V site, V(2) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent S(1)O4 tetrahedra, corners with two equivalent S(2)O4 tetrahedra, and corners with two equivalent S(3)O4 tetrahedra. Both V(2)-O(10) bond lengths are 1.89 Å. Both V(2)-O(12) bond lengths are 1.93 Å. Both V(2)-O(8) bond lengths are 1.86 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(8), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 33-42°. The S(1)-O(1) bond length is 1.55 Å. The S(1)-O(2) bond length is 1.45 Å. The S(1)-O(8) bond length is 1.57 Å. The S(1)-O(9) bond length is 1.43 Å. In the second S site, S(2) is bonded to one O(10), one O(11), one O(6), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 22-40°. The S(2)-O(10) bond length is 1.55 Å. The S(2)-O(11) bond length is 1.42 Å. The S(2)-O(6) bond length is 1.57 Å. The S(2)-O(7) bond length is 1.45 Å. In the third S site, S(3) is bonded to one O(12), one O(3), one O(4), and one O(5) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 37-42°. The S(3)-O(12) bond length is 1.54 Å. The S(3)-O(3) bond length is 1.54 Å. The S(3)-O(4) bond length is 1.44 Å. The S(3)-O(5) bond length is 1.45 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one S(1) atom. In the second O site, O(2) is bonded in a water-like geometry to one Li(1) and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one S(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one S(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(1) and one S(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(2) and one S(1) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one S(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(2) and one S(2) atom. In the eleventh O site, O(11) is bonded in a single-bond geometry to one S(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one V(2) and one S(3) atom.