LiVP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(11), one O(20), one O(22), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(10), one O(12), one O(19), and one O(21) atom. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(10), one O(12), one O(13), and one O(27) atom. In the fourth Li site, Li(4) is bonded in a distorted see-saw-like geometry to one O(11), one O(14), one O(28), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(16), one O(20), one O(22), one O(26), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(13), one O(17), one O(23), one O(27), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. In the third V site, V(3) is bonded to one O(15), one O(19), one O(21), one O(25), one O(6), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one V(4)O6 octahedra. In the fourth V site, V(4) is bonded to one O(14), one O(18), one O(24), one O(28), one O(6), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one V(3)O6 octahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the second P site, P(2) is bonded to one O(1), one O(12), one O(14), and one O(15) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-59°. In the third P site, P(3) is bonded to one O(18), one O(19), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-59°. In the fourth P site, P(4) is bonded to one O(10), one O(17), one O(20), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the fifth P site, P(5) is bonded to one O(22), one O(23), one O(3), and one O(7) atom to form PO4 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, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. In the sixth P site, P(6) is bonded to one O(21), one O(24), one O(4), and one O(8) atom to form PO4 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, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. In the seventh P site, P(7) is bonded to one O(1), one O(25), one O(28), and one O(5) atom to form PO4 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, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. In the eighth P site, P(8) is bonded to one O(2), one O(26), one O(27), and one O(6) atom to form PO4 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, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(2) and one P(7) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(4) and one P(5) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(3) and one P(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one P(8) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), 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(4), one V(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one V(4) and one P(3) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(5) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(4) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one V(3) and one P(7) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one V(1) and one P(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(4), one V(4), and one P(7) atom.
LiVP2O7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(11), one O(20), one O(22), and one O(9) atom. The Li(1)-O(11) bond length is 1.97 Å. The Li(1)-O(20) bond length is 2.25 Å. The Li(1)-O(22) bond length is 2.18 Å. The Li(1)-O(9) bond length is 2.03 Å. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to one O(10), one O(12), one O(19), and one O(21) atom. The Li(2)-O(10) bond length is 2.02 Å. The Li(2)-O(12) bond length is 1.97 Å. The Li(2)-O(19) bond length is 2.26 Å. The Li(2)-O(21) bond length is 2.17 Å. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one O(10), one O(12), one O(13), and one O(27) atom. The Li(3)-O(10) bond length is 1.97 Å. The Li(3)-O(12) bond length is 2.03 Å. The Li(3)-O(13) bond length is 2.25 Å. The Li(3)-O(27) bond length is 2.17 Å. In the fourth Li site, Li(4) is bonded in a distorted see-saw-like geometry to one O(11), one O(14), one O(28), and one O(9) atom. The Li(4)-O(11) bond length is 2.02 Å. The Li(4)-O(14) bond length is 2.26 Å. The Li(4)-O(28) bond length is 2.16 Å. The Li(4)-O(9) bond length is 1.97 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(16), one O(20), one O(22), one O(26), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one V(2)O6 octahedra. The V(1)-O(16) bond length is 2.02 Å. The V(1)-O(20) bond length is 2.02 Å. The V(1)-O(22) bond length is 2.05 Å. The V(1)-O(26) bond length is 1.96 Å. The V(1)-O(5) bond length is 2.13 Å. The V(1)-O(8) bond length is 2.13 Å. In the second V site, V(2) is bonded to one O(13), one O(17), one O(23), one O(27), one O(5), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The V(2)-O(13) bond length is 2.02 Å. The V(2)-O(17) bond length is 2.02 Å. The V(2)-O(23) bond length is 1.96 Å. The V(2)-O(27) bond length is 2.05 Å. The V(2)-O(5) bond length is 2.12 Å. The V(2)-O(8) bond length is 2.13 Å. In the third V site, V(3) is bonded to one O(15), one O(19), one O(21), one O(25), one O(6), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one V(4)O6 octahedra. The V(3)-O(15) bond length is 2.02 Å. The V(3)-O(19) bond length is 2.02 Å. The V(3)-O(21) bond length is 2.05 Å. The V(3)-O(25) bond length is 1.96 Å. The V(3)-O(6) bond length is 2.12 Å. The V(3)-O(7) bond length is 2.12 Å. In the fourth V site, V(4) is bonded to one O(14), one O(18), one O(24), one O(28), one O(6), and one O(7) atom to form VO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra,  a cornercorner with one P(8)O4 tetrahedra, and  an edgeedge with one V(3)O6 octahedra. The V(4)-O(14) bond length is 2.02 Å. The V(4)-O(18) bond length is 2.02 Å. The V(4)-O(24) bond length is 1.96 Å. The V(4)-O(28) bond length is 2.05 Å. The V(4)-O(6) bond length is 2.12 Å. The V(4)-O(7) bond length is 2.12 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(13), one O(16), and one O(2) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. The P(1)-O(11) bond length is 1.51 Å. The P(1)-O(13) bond length is 1.56 Å. The P(1)-O(16) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.62 Å. In the second P site, P(2) is bonded to one O(1), one O(12), one O(14), and one O(15) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-59°. The P(2)-O(1) bond length is 1.62 Å. The P(2)-O(12) bond length is 1.51 Å. The P(2)-O(14) bond length is 1.56 Å. The P(2)-O(15) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(18), one O(19), one O(4), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-59°. The P(3)-O(18) bond length is 1.55 Å. The P(3)-O(19) bond length is 1.56 Å. The P(3)-O(4) bond length is 1.62 Å. The P(3)-O(9) bond length is 1.51 Å. In the fourth P site, P(4) is bonded to one O(10), one O(17), one O(20), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra, and  a cornercorner with one P(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. The P(4)-O(10) bond length is 1.51 Å. The P(4)-O(17) bond length is 1.55 Å. The P(4)-O(20) bond length is 1.56 Å. The P(4)-O(3) bond length is 1.62 Å. In the fifth P site, P(5) is bonded to one O(22), one O(23), one O(3), and one O(7) atom to form PO4 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, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. The P(5)-O(22) bond length is 1.53 Å. The P(5)-O(23) bond length is 1.51 Å. The P(5)-O(3) bond length is 1.59 Å. The P(5)-O(7) bond length is 1.56 Å. In the sixth P site, P(6) is bonded to one O(21), one O(24), one O(4), and one O(8) atom to form PO4 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, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. The P(6)-O(21) bond length is 1.53 Å. The P(6)-O(24) bond length is 1.51 Å. The P(6)-O(4) bond length is 1.59 Å. The P(6)-O(8) bond length is 1.56 Å. In the seventh P site, P(7) is bonded to one O(1), one O(25), one O(28), and one O(5) atom to form PO4 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, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. The P(7)-O(1) bond length is 1.59 Å. The P(7)-O(25) bond length is 1.51 Å. The P(7)-O(28) bond length is 1.53 Å. The P(7)-O(5) bond length is 1.56 Å. In the eighth P site, P(8) is bonded to one O(2), one O(26), one O(27), and one O(6) atom to form PO4 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, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. The P(8)-O(2) bond length is 1.59 Å. The P(8)-O(26) bond length is 1.51 Å. The P(8)-O(27) bond length is 1.53 Å. The P(8)-O(6) bond length is 1.56 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(2) and one P(7) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(4) and one P(5) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(3) and one P(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(7) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one P(8) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one V(3), one V(4), and one P(5) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one P(6) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Li(2), one Li(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(3), 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(4), one V(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one V(3) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a distorted bent 120 degrees geometry to one V(2) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one V(4) and one P(3) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one P(6) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(5) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(2) and one P(5) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(4) and one P(6) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one V(3) and one P(7) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one V(1) and one P(8) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one P(8) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(4), one V(4), and one P(7) atom.