Li2VOP2O7 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(14), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second Li site, Li(2) is bonded to one O(10), one O(13), one O(2), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the third Li site, Li(3) is bonded to one O(11), one O(16), one O(3), and one O(7) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with three equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-57°. In the fourth Li site, Li(4) is bonded to one O(15), one O(4), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  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 56-57°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(14), one O(15), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid, corners with two equivalent Li(1)O4 trigonal pyramids, and corners with two equivalent Li(4)O4 trigonal pyramids. In the second V site, V(2) is bonded to two equivalent O(10), two equivalent O(13), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, corners with two equivalent Li(4)O4 trigonal pyramids, and corners with four equivalent Li(2)O4 trigonal pyramids. In the third V site, V(3) is bonded to two equivalent O(11), two equivalent O(16), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra, corners with four equivalent P(4)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and corners with four equivalent Li(3)O4 trigonal pyramids. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with two equivalent Li(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 44-45°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with three equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 44-45°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(4)O4 trigonal pyramid, and corners with three equivalent Li(3)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 44-45°. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 43-44°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(2) and one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(3) and one P(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Li(4) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), 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(1), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(4) atom.
Li2VOP2O7 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(14), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The Li(1)-O(1) bond length is 1.86 Å. The Li(1)-O(12) bond length is 2.15 Å. The Li(1)-O(14) bond length is 2.11 Å. The Li(1)-O(8) bond length is 2.16 Å. In the second Li site, Li(2) is bonded to one O(10), one O(13), one O(2), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-57°. The Li(2)-O(10) bond length is 2.16 Å. The Li(2)-O(13) bond length is 2.12 Å. The Li(2)-O(2) bond length is 1.86 Å. The Li(2)-O(6) bond length is 2.14 Å. In the third Li site, Li(3) is bonded to one O(11), one O(16), one O(3), and one O(7) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, and corners with three equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-57°. The Li(3)-O(11) bond length is 2.16 Å. The Li(3)-O(16) bond length is 2.16 Å. The Li(3)-O(3) bond length is 1.86 Å. The Li(3)-O(7) bond length is 2.15 Å. In the fourth Li site, Li(4) is bonded to one O(15), one O(4), one O(5), and one O(9) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  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 56-57°. The Li(4)-O(15) bond length is 2.12 Å. The Li(4)-O(4) bond length is 1.86 Å. The Li(4)-O(5) bond length is 2.14 Å. The Li(4)-O(9) bond length is 2.15 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(14), one O(15), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid, corners with two equivalent Li(1)O4 trigonal pyramids, and corners with two equivalent Li(4)O4 trigonal pyramids. The V(1)-O(12) bond length is 1.97 Å. The V(1)-O(14) bond length is 1.98 Å. The V(1)-O(15) bond length is 1.98 Å. The V(1)-O(6) bond length is 1.96 Å. The V(1)-O(7) bond length is 1.95 Å. The V(1)-O(9) bond length is 1.97 Å. In the second V site, V(2) is bonded to two equivalent O(10), two equivalent O(13), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, corners with two equivalent Li(4)O4 trigonal pyramids, and corners with four equivalent Li(2)O4 trigonal pyramids. Both V(2)-O(10) bond lengths are 1.97 Å. Both V(2)-O(13) bond lengths are 1.98 Å. Both V(2)-O(5) bond lengths are 1.96 Å. In the third V site, V(3) is bonded to two equivalent O(11), two equivalent O(16), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra, corners with four equivalent P(4)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids, and corners with four equivalent Li(3)O4 trigonal pyramids. Both V(3)-O(11) bond lengths are 1.97 Å. Both V(3)-O(16) bond lengths are 1.96 Å. Both V(3)-O(8) bond lengths are 1.96 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid, and corners with two equivalent Li(4)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 44-45°. The P(1)-O(1) bond length is 1.49 Å. The P(1)-O(13) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.58 Å. The P(1)-O(9) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(1)O4 trigonal pyramid, and corners with three equivalent Li(2)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 44-45°. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(14) bond length is 1.57 Å. The P(2)-O(2) bond length is 1.49 Å. The P(2)-O(6) bond length is 1.58 Å. In the third P site, P(3) is bonded to one O(11), one O(15), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  a cornercorner with one Li(4)O4 trigonal pyramid, and corners with three equivalent Li(3)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 44-45°. The P(3)-O(11) bond length is 1.57 Å. The P(3)-O(15) bond length is 1.57 Å. The P(3)-O(3) bond length is 1.49 Å. The P(3)-O(7) bond length is 1.58 Å. In the fourth P site, P(4) is bonded to one O(12), one O(16), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra,  a cornercorner with one Li(3)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid, and corners with two equivalent Li(1)O4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 43-44°. The P(4)-O(12) bond length is 1.57 Å. The P(4)-O(16) bond length is 1.58 Å. The P(4)-O(4) bond length is 1.49 Å. The P(4)-O(8) bond length is 1.57 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Li(2) and one P(2) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(3) and one P(3) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Li(4) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), 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(1), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(4) atom.