LiVPO4OH crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(5), one O(8), and two equivalent O(10) atoms to form distorted LiO5 square pyramids that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. In the second Li site, Li(2) is bonded to one O(2), one O(6), one O(7), and two equivalent O(9) atoms to form distorted LiO5 square pyramids that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 51°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(2)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(6), one O(7), 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, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 37-54°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 37-54°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one V(1), one V(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(2), one V(1), one V(3), and one H(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(3) and one P(2) 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(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one V(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one P(2) atom.
LiVPO4OH crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(5), one O(8), and two equivalent O(10) atoms to form distorted LiO5 square pyramids that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(5) bond length is 2.13 Å. The Li(1)-O(8) bond length is 2.10 Å. There is one shorter (2.08 Å) and one longer (2.18 Å) Li(1)-O(10) bond length. In the second Li site, Li(2) is bonded to one O(2), one O(6), one O(7), and two equivalent O(9) atoms to form distorted LiO5 square pyramids that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra,  an edgeedge with one Li(2)O5 square pyramid, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-63°. The Li(2)-O(2) bond length is 2.03 Å. The Li(2)-O(6) bond length is 2.15 Å. The Li(2)-O(7) bond length is 2.10 Å. There is one shorter (2.07 Å) and one longer (2.19 Å) Li(2)-O(9) bond length. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Li(1)O5 square pyramids, and edges with two equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 51°. The V(1)-O(1) bond length is 2.07 Å. The V(1)-O(10) bond length is 2.06 Å. The V(1)-O(2) bond length is 2.07 Å. The V(1)-O(7) bond length is 2.01 Å. The V(1)-O(8) bond length is 2.00 Å. The V(1)-O(9) bond length is 2.07 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Both V(2)-O(1) bond lengths are 2.04 Å. Both V(2)-O(3) bond lengths are 2.06 Å. Both V(2)-O(5) bond lengths are 2.06 Å. In the third V site, V(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Li(2)O5 square pyramids, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. Both V(3)-O(2) bond lengths are 2.04 Å. Both V(3)-O(4) bond lengths are 2.07 Å. Both V(3)-O(6) bond lengths are 2.05 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(6), one O(7), 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, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Li(2)O5 square pyramids, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 37-54°. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(6) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.55 Å. The P(1)-O(9) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 37-54°. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.55 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) atom. The H(2)-O(2) bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1), one V(1), one V(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(2), one V(1), one V(3), and one H(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(3) and one P(2) 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(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one V(3), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(2), one V(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to two equivalent Li(2), one V(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1), one V(1), and one P(2) atom.