LiVP2HO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(14), one O(3), one O(4), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), one O(16), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(2), one O(3), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. In the second V site, V(2) is bonded to one O(10), one O(11), one O(12), one O(14), one O(15), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) 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)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 20-51°. In the second P site, P(2) is bonded to one O(1), one O(10), one O(5), and one O(7) 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)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-49°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(6), 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(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-50°. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) 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)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-45°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(4) and one O(9) atom. In the second H site, H(2) is bonded in a linear geometry to one O(16) and one O(7) atom. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one P(2), and one H(2) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(1), one V(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one P(3), and one H(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 T-shaped geometry to one Li(2), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2), one V(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one V(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Li(2), one P(4), and one H(2) atom.
LiVP2HO8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(14), one O(3), one O(4), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 75°. The Li(1)-O(14) bond length is 2.15 Å. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(4) bond length is 2.13 Å. The Li(1)-O(7) bond length is 1.96 Å. The Li(1)-O(8) bond length is 2.05 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(12), one O(16), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 76°. The Li(2)-O(10) bond length is 2.01 Å. The Li(2)-O(11) bond length is 2.15 Å. The Li(2)-O(12) bond length is 2.04 Å. The Li(2)-O(16) bond length is 1.93 Å. The Li(2)-O(9) bond length is 2.20 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(13), one O(2), one O(3), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The V(1)-O(1) bond length is 1.87 Å. The V(1)-O(13) bond length is 1.88 Å. The V(1)-O(2) bond length is 1.96 Å. The V(1)-O(3) bond length is 2.04 Å. The V(1)-O(5) bond length is 2.01 Å. The V(1)-O(6) bond length is 1.98 Å. In the second V site, V(2) is bonded to one O(10), one O(11), one O(12), one O(14), one O(15), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The V(2)-O(10) bond length is 2.06 Å. The V(2)-O(11) bond length is 1.99 Å. The V(2)-O(12) bond length is 1.95 Å. The V(2)-O(14) bond length is 2.02 Å. The V(2)-O(15) bond length is 1.91 Å. The V(2)-O(8) bond length is 1.87 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) 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)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 20-51°. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.52 Å. The P(1)-O(8) bond length is 1.59 Å. In the second P site, P(2) is bonded to one O(1), one O(10), one O(5), and one O(7) 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)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 21-49°. The P(2)-O(1) bond length is 1.55 Å. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.53 Å. The P(2)-O(7) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(11), one O(12), one O(6), 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(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 18-50°. The P(3)-O(11) bond length is 1.55 Å. The P(3)-O(12) bond length is 1.57 Å. The P(3)-O(6) bond length is 1.53 Å. The P(3)-O(9) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(13), one O(14), one O(15), and one O(16) 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)O5 trigonal bipyramid, and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 17-45°. The P(4)-O(13) bond length is 1.56 Å. The P(4)-O(14) bond length is 1.56 Å. The P(4)-O(15) bond length is 1.56 Å. The P(4)-O(16) bond length is 1.52 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(4) and one O(9) atom. The H(1)-O(4) bond length is 1.32 Å. The H(1)-O(9) bond length is 1.11 Å. In the second H site, H(2) is bonded in a linear geometry to one O(16) and one O(7) atom. The H(2)-O(16) bond length is 1.41 Å. The H(2)-O(7) bond length is 1.06 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one V(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one P(2), and one H(2) atom. In the eighth O site, O(8) is bonded in a T-shaped geometry to one Li(1), one V(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one P(3), and one H(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 T-shaped geometry to one Li(2), one V(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a T-shaped geometry to one Li(2), one V(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one V(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(1), one V(2), and one P(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(4) atom. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Li(2), one P(4), and one H(2) atom.