LiVP2O7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(8), and one O(9) atom. V(1) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), 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, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second P site, P(2) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-47°. In the third P site, P(3) is bonded to one O(10), one O(7), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-48°. In the fourth P site, P(4) is bonded to one O(10), one O(9), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent V(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent 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(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom.
LiVP2O7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), one O(8), and one O(9) atom. The Li(1)-O(2) bond length is 2.42 Å. The Li(1)-O(4) bond length is 2.62 Å. The Li(1)-O(5) bond length is 2.00 Å. The Li(1)-O(8) bond length is 2.27 Å. The Li(1)-O(9) bond length is 1.99 Å. V(1) is bonded to one O(2), one O(3), one O(4), one O(6), one O(7), 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, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one V(1)O6 octahedra. The V(1)-O(2) bond length is 2.05 Å. The V(1)-O(3) bond length is 2.10 Å. The V(1)-O(4) bond length is 2.00 Å. The V(1)-O(6) bond length is 1.98 Å. The V(1)-O(7) bond length is 2.09 Å. The V(1)-O(8) bond length is 2.05 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(5), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. The P(1)-O(1) bond length is 1.62 Å. The P(1)-O(5) bond length is 1.51 Å. Both P(1)-O(2) bond lengths are 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(3), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-47°. The P(2)-O(1) bond length is 1.58 Å. The P(2)-O(3) bond length is 1.56 Å. Both P(2)-O(4) bond lengths are 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(7), and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-48°. The P(3)-O(10) bond length is 1.58 Å. The P(3)-O(7) bond length is 1.56 Å. Both P(3)-O(6) bond lengths are 1.52 Å. In the fourth P site, P(4) is bonded to one O(10), one O(9), and two equivalent O(8) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. The P(4)-O(10) bond length is 1.62 Å. The P(4)-O(9) bond length is 1.51 Å. Both P(4)-O(8) bond lengths are 1.55 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent V(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent 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(1), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one P(3) and one P(4) atom.