Li2VPO4OH crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one V(1), one V(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one V(2), and one P(1) atom.
Li2VPO4OH crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. The Li(1)-O(2) bond length is 2.03 Å. The Li(1)-O(3) bond length is 1.98 Å. The Li(1)-O(4) bond length is 1.99 Å. The Li(1)-O(5) bond length is 2.39 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(5) atoms. The Li(2)-O(1) bond length is 1.96 Å. The Li(2)-O(3) bond length is 2.31 Å. The Li(2)-O(4) bond length is 2.19 Å. There is one shorter (1.95 Å) and one longer (2.50 Å) Li(2)-O(5) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. Both V(1)-O(1) bond lengths are 2.21 Å. Both V(1)-O(2) bond lengths are 2.19 Å. Both V(1)-O(3) bond lengths are 2.22 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. Both V(2)-O(1) bond lengths are 2.19 Å. Both V(2)-O(4) bond lengths are 2.20 Å. Both V(2)-O(5) bond lengths are 2.18 Å. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-56°. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.56 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Li(2), one V(1), one V(2), and one H(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one V(2), and one P(1) atom.