LiVP4(H2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 2-coordinate geometry to one O(10), one O(5), one O(7), one O(8), and one O(9) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(13), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(4)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second V site, V(2) is bonded to two equivalent O(14), two equivalent O(2), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(3), and one O(9) atom 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 range from 22-47°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-46°. In the third P site, P(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(11) and one O(3) atom. In the second H site, H(2) is bonded in a linear geometry to one O(12) and one O(4) atom. In the third H site, H(3) is bonded in a linear geometry to one O(14) and one O(3) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(13) and one O(4) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one P(1), one H(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one P(2), one H(2), and one H(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Li(1), one P(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(3) and one H(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(4) and one H(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one V(1), one P(1), and one H(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one V(2), one P(2), and one H(3) atom.
LiVP4(H2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 2-coordinate geometry to one O(10), one O(5), one O(7), one O(8), and one O(9) atom. The Li(1)-O(10) bond length is 2.47 Å. The Li(1)-O(5) bond length is 2.47 Å. The Li(1)-O(7) bond length is 1.88 Å. The Li(1)-O(8) bond length is 1.88 Å. The Li(1)-O(9) bond length is 2.41 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(13), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent P(4)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Both V(1)-O(1) bond lengths are 2.00 Å. Both V(1)-O(13) bond lengths are 2.27 Å. Both V(1)-O(6) bond lengths are 1.97 Å. In the second V site, V(2) is bonded to two equivalent O(14), two equivalent O(2), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent P(3)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. Both V(2)-O(14) bond lengths are 2.26 Å. Both V(2)-O(2) bond lengths are 2.00 Å. Both V(2)-O(5) bond lengths are 1.97 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(3), and one O(9) atom 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 range from 22-47°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(13) bond length is 1.61 Å. The P(1)-O(3) bond length is 1.51 Å. The P(1)-O(9) bond length is 1.58 Å. In the second P site, P(2) is bonded to one O(10), one O(14), one O(2), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent V(2)O6 octahedra and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-46°. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(14) bond length is 1.61 Å. The P(2)-O(2) bond length is 1.52 Å. The P(2)-O(4) bond length is 1.51 Å. In the third P site, P(3) is bonded to one O(11), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. The P(3)-O(11) bond length is 1.56 Å. The P(3)-O(5) bond length is 1.54 Å. The P(3)-O(7) bond length is 1.48 Å. The P(3)-O(9) bond length is 1.64 Å. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. The P(4)-O(10) bond length is 1.64 Å. The P(4)-O(12) bond length is 1.56 Å. The P(4)-O(6) bond length is 1.54 Å. The P(4)-O(8) bond length is 1.48 Å. There are four inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(11) and one O(3) atom. The H(1)-O(11) bond length is 1.02 Å. The H(1)-O(3) bond length is 1.55 Å. In the second H site, H(2) is bonded in a linear geometry to one O(12) and one O(4) atom. The H(2)-O(12) bond length is 1.02 Å. The H(2)-O(4) bond length is 1.56 Å. In the third H site, H(3) is bonded in a linear geometry to one O(14) and one O(3) atom. The H(3)-O(14) bond length is 1.04 Å. The H(3)-O(3) bond length is 1.50 Å. In the fourth H site, H(4) is bonded in a linear geometry to one O(13) and one O(4) atom. The H(4)-O(13) bond length is 1.04 Å. The H(4)-O(4) bond length is 1.51 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one P(1), one H(1), and one H(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one P(2), one H(2), and one H(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(4) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Li(1), one P(2), and one P(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one P(3) and one H(1) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one P(4) and one H(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one V(1), one P(1), and one H(4) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one V(2), one P(2), and one H(3) atom.