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 6-coordinate geometry to one O(1), one O(11), one O(17), one O(23), one O(28), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(12), one O(18), one O(2), one O(24), one O(27), and one O(5) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(19), one O(21), one O(26), one O(3), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(20), one O(22), one O(25), one O(4), and one O(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(20), one O(21), one O(26), one O(3), and one O(8) atom to form distorted 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(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the second V site, V(2) is bonded to one O(11), one O(17), one O(2), one O(24), one O(27), and one O(5) atom to form distorted VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  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(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. In the third V site, V(3) is bonded to one O(19), one O(22), one O(25), one O(4), one O(7), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)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, and  a cornercorner with one P(7)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(1), one O(12), one O(18), one O(23), one O(28), and one O(6) atom to form distorted VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(5), and one O(9) atom to form PO4 tetrahedra that share  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(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. In the second P site, P(2) is bonded to one O(10), one O(13), one O(2), 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(4)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-55°. In the third P site, P(3) is bonded to one O(11), one O(16), 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, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. In the fourth P site, P(4) is bonded to one O(12), one O(15), 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(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. In the fifth P site, P(5) is bonded to one O(14), one O(17), one O(21), and one O(25) 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, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-61°. In the sixth P site, P(6) is bonded to one O(13), one O(18), one O(22), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)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 45-60°. In the seventh P site, P(7) is bonded to one O(16), one O(19), one O(23), and one O(27) atom to form PO4 tetrahedra that share  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 45-60°. In the eighth P site, P(8) is bonded to one O(15), one O(20), one O(24), and one O(28) 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(4)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-60°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1), one V(4), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one V(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(3), one V(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(4), one V(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), 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(1), one V(4), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one P(2) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one P(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one P(4) and one P(8) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one P(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(7) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(8) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(8) 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 6-coordinate geometry to one O(1), one O(11), one O(17), one O(23), one O(28), and one O(6) atom. The Li(1)-O(1) bond length is 2.58 Å. The Li(1)-O(11) bond length is 2.23 Å. The Li(1)-O(17) bond length is 2.17 Å. The Li(1)-O(23) bond length is 2.12 Å. The Li(1)-O(28) bond length is 2.15 Å. The Li(1)-O(6) bond length is 2.10 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(12), one O(18), one O(2), one O(24), one O(27), and one O(5) atom. The Li(2)-O(12) bond length is 2.23 Å. The Li(2)-O(18) bond length is 2.17 Å. The Li(2)-O(2) bond length is 2.57 Å. The Li(2)-O(24) bond length is 2.12 Å. The Li(2)-O(27) bond length is 2.14 Å. The Li(2)-O(5) bond length is 2.11 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(19), one O(21), one O(26), one O(3), one O(8), and one O(9) atom. The Li(3)-O(19) bond length is 2.17 Å. The Li(3)-O(21) bond length is 2.11 Å. The Li(3)-O(26) bond length is 2.14 Å. The Li(3)-O(3) bond length is 2.59 Å. The Li(3)-O(8) bond length is 2.10 Å. The Li(3)-O(9) bond length is 2.25 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(20), one O(22), one O(25), one O(4), and one O(7) atom. The Li(4)-O(10) bond length is 2.23 Å. The Li(4)-O(20) bond length is 2.17 Å. The Li(4)-O(22) bond length is 2.10 Å. The Li(4)-O(25) bond length is 2.13 Å. The Li(4)-O(4) bond length is 2.61 Å. The Li(4)-O(7) bond length is 2.11 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(20), one O(21), one O(26), one O(3), and one O(8) atom to form distorted 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(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The V(1)-O(10) bond length is 1.99 Å. The V(1)-O(20) bond length is 2.03 Å. The V(1)-O(21) bond length is 2.11 Å. The V(1)-O(26) bond length is 2.22 Å. The V(1)-O(3) bond length is 2.00 Å. The V(1)-O(8) bond length is 2.11 Å. In the second V site, V(2) is bonded to one O(11), one O(17), one O(2), one O(24), one O(27), and one O(5) atom to form distorted VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  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(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The V(2)-O(11) bond length is 2.00 Å. The V(2)-O(17) bond length is 2.03 Å. The V(2)-O(2) bond length is 2.00 Å. The V(2)-O(24) bond length is 2.11 Å. The V(2)-O(27) bond length is 2.22 Å. The V(2)-O(5) bond length is 2.11 Å. In the third V site, V(3) is bonded to one O(19), one O(22), one O(25), one O(4), one O(7), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)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, and  a cornercorner with one P(7)O4 tetrahedra. The V(3)-O(19) bond length is 2.03 Å. The V(3)-O(22) bond length is 2.11 Å. The V(3)-O(25) bond length is 2.24 Å. The V(3)-O(4) bond length is 1.99 Å. The V(3)-O(7) bond length is 2.11 Å. The V(3)-O(9) bond length is 1.99 Å. In the fourth V site, V(4) is bonded to one O(1), one O(12), one O(18), one O(23), one O(28), and one O(6) atom to form distorted VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(6)O4 tetrahedra,  a cornercorner with one P(7)O4 tetrahedra, and  a cornercorner with one P(8)O4 tetrahedra. The V(4)-O(1) bond length is 2.00 Å. The V(4)-O(12) bond length is 2.00 Å. The V(4)-O(18) bond length is 2.03 Å. The V(4)-O(23) bond length is 2.10 Å. The V(4)-O(28) bond length is 2.22 Å. The V(4)-O(6) bond length is 2.12 Å. There are eight inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(5), and one O(9) atom to form PO4 tetrahedra that share  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(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(14) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(13), one O(2), 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(4)O6 octahedra, and  a cornercorner with one P(6)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-55°. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(13) bond length is 1.57 Å. The P(2)-O(2) bond length is 1.53 Å. The P(2)-O(6) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(11), one O(16), 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, and  a cornercorner with one P(7)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(16) bond length is 1.57 Å. The P(3)-O(3) bond length is 1.53 Å. The P(3)-O(7) bond length is 1.54 Å. In the fourth P site, P(4) is bonded to one O(12), one O(15), 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(3)O6 octahedra,  a cornercorner with one V(4)O6 octahedra, and  a cornercorner with one P(8)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-55°. The P(4)-O(12) bond length is 1.54 Å. The P(4)-O(15) bond length is 1.57 Å. The P(4)-O(4) bond length is 1.53 Å. The P(4)-O(8) bond length is 1.54 Å. In the fifth P site, P(5) is bonded to one O(14), one O(17), one O(21), and one O(25) 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, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-61°. The P(5)-O(14) bond length is 1.60 Å. The P(5)-O(17) bond length is 1.54 Å. The P(5)-O(21) bond length is 1.54 Å. The P(5)-O(25) bond length is 1.54 Å. In the sixth P site, P(6) is bonded to one O(13), one O(18), one O(22), and one O(26) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)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 45-60°. The P(6)-O(13) bond length is 1.59 Å. The P(6)-O(18) bond length is 1.54 Å. The P(6)-O(22) bond length is 1.53 Å. The P(6)-O(26) bond length is 1.54 Å. In the seventh P site, P(7) is bonded to one O(16), one O(19), one O(23), and one O(27) atom to form PO4 tetrahedra that share  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 45-60°. The P(7)-O(16) bond length is 1.59 Å. The P(7)-O(19) bond length is 1.54 Å. The P(7)-O(23) bond length is 1.53 Å. The P(7)-O(27) bond length is 1.54 Å. In the eighth P site, P(8) is bonded to one O(15), one O(20), one O(24), and one O(28) 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(4)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-60°. The P(8)-O(15) bond length is 1.60 Å. The P(8)-O(20) bond length is 1.54 Å. The P(8)-O(24) bond length is 1.53 Å. The P(8)-O(28) bond length is 1.54 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1), one V(4), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one V(2), and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(3), one V(1), and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(4), one V(3), and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(2), 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(1), one V(4), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one P(2) and one P(6) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one P(1) and one P(5) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one P(4) and one P(8) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one P(3) and one P(7) atom. In the seventeenth O site, O(17) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a distorted trigonal planar geometry to one Li(2), one V(4), and one P(6) atom. In the nineteenth O site, O(19) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one P(7) atom. In the twentieth O site, O(20) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one P(8) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(8) atom. In the twenty-fifth O site, O(25) is bonded in a distorted trigonal planar geometry to one Li(4), one V(3), and one P(5) atom. In the twenty-sixth O site, O(26) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one P(6) atom. In the twenty-seventh O site, O(27) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one P(7) atom. In the twenty-eighth O site, O(28) is bonded in a distorted trigonal planar geometry to one Li(1), one V(4), and one P(8) atom.