LiVOPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(11), one O(14), and one O(16) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-65°. In the second Li site, Li(2) is bonded to one O(12), one O(13), one O(15), and one O(2) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-67°. In the third Li site, Li(3) is bonded to one O(18), one O(20), one O(3), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-66°. In the fourth Li site, Li(4) is bonded to one O(10), one O(17), one O(19), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-67°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(18), one O(4), one O(5), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. In the second V site, V(2) is bonded to one O(16), one O(19), one O(2), one O(3), one O(6), and one O(7) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. In the third V site, V(3) is bonded to one O(14), one O(17), one O(2), one O(3), one O(6), and one O(7) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(1), one O(15), one O(20), one O(4), one O(5), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(15), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. In the second P site, P(2) is bonded to one O(10), one O(14), one O(16), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. In the third P site, P(3) is bonded to one O(11), one O(17), one O(19), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. In the fourth P site, P(4) is bonded to one O(12), one O(18), one O(20), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(4), one V(1), and one V(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Li(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(4) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one V(1), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one V(2), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(3), one V(4), and one P(4) atom.
LiVOPO4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(11), one O(14), and one O(16) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-65°. The Li(1)-O(1) bond length is 2.05 Å. The Li(1)-O(11) bond length is 1.87 Å. The Li(1)-O(14) bond length is 2.04 Å. The Li(1)-O(16) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(12), one O(13), one O(15), and one O(2) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-67°. The Li(2)-O(12) bond length is 1.87 Å. The Li(2)-O(13) bond length is 2.14 Å. The Li(2)-O(15) bond length is 2.01 Å. The Li(2)-O(2) bond length is 2.05 Å. In the third Li site, Li(3) is bonded to one O(18), one O(20), one O(3), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-66°. The Li(3)-O(18) bond length is 2.15 Å. The Li(3)-O(20) bond length is 2.03 Å. The Li(3)-O(3) bond length is 2.06 Å. The Li(3)-O(9) bond length is 1.87 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(17), one O(19), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-67°. The Li(4)-O(10) bond length is 1.87 Å. The Li(4)-O(17) bond length is 2.01 Å. The Li(4)-O(19) bond length is 2.14 Å. The Li(4)-O(4) bond length is 2.06 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(18), one O(4), one O(5), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The V(1)-O(1) bond length is 1.72 Å. The V(1)-O(13) bond length is 1.98 Å. The V(1)-O(18) bond length is 1.98 Å. The V(1)-O(4) bond length is 1.73 Å. The V(1)-O(5) bond length is 2.14 Å. The V(1)-O(8) bond length is 2.14 Å. In the second V site, V(2) is bonded to one O(16), one O(19), one O(2), one O(3), one O(6), and one O(7) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, edges with two equivalent V(3)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The V(2)-O(16) bond length is 1.98 Å. The V(2)-O(19) bond length is 1.97 Å. The V(2)-O(2) bond length is 1.75 Å. The V(2)-O(3) bond length is 1.72 Å. The V(2)-O(6) bond length is 2.15 Å. The V(2)-O(7) bond length is 2.13 Å. In the third V site, V(3) is bonded to one O(14), one O(17), one O(2), one O(3), one O(6), and one O(7) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The V(3)-O(14) bond length is 2.00 Å. The V(3)-O(17) bond length is 2.05 Å. The V(3)-O(2) bond length is 2.00 Å. The V(3)-O(3) bond length is 2.07 Å. The V(3)-O(6) bond length is 2.09 Å. The V(3)-O(7) bond length is 2.09 Å. In the fourth V site, V(4) is bonded to one O(1), one O(15), one O(20), one O(4), one O(5), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The V(4)-O(1) bond length is 2.06 Å. The V(4)-O(15) bond length is 2.04 Å. The V(4)-O(20) bond length is 2.01 Å. The V(4)-O(4) bond length is 2.03 Å. The V(4)-O(5) bond length is 2.09 Å. The V(4)-O(8) bond length is 2.09 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(15), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. The P(1)-O(13) bond length is 1.60 Å. The P(1)-O(15) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.62 Å. The P(1)-O(9) bond length is 1.48 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(16), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. The P(2)-O(10) bond length is 1.48 Å. The P(2)-O(14) bond length is 1.58 Å. The P(2)-O(16) bond length is 1.60 Å. The P(2)-O(6) bond length is 1.61 Å. In the third P site, P(3) is bonded to one O(11), one O(17), one O(19), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one V(3)O6 octahedra. The P(3)-O(11) bond length is 1.48 Å. The P(3)-O(17) bond length is 1.56 Å. The P(3)-O(19) bond length is 1.60 Å. The P(3)-O(7) bond length is 1.62 Å. In the fourth P site, P(4) is bonded to one O(12), one O(18), one O(20), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, and  an edgeedge with one V(4)O6 octahedra. The P(4)-O(12) bond length is 1.48 Å. The P(4)-O(18) bond length is 1.60 Å. The P(4)-O(20) bond length is 1.58 Å. The P(4)-O(8) bond length is 1.61 Å. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(4) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(4), one V(1), and one V(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(2), one V(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(1), one V(4), and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Li(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(4) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(2) and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(1), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(1) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one P(2) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(3) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one V(1), and one P(4) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one V(2), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(3), one V(4), and one P(4) atom.