LiVFeP2(HO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(4), one O(5), and one O(6) atom. V(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. Fe(1) is bonded to one O(1), one O(10), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-49°. In the second P site, P(2) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-50°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(10) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Fe(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Li(1), one V(1), one Fe(1), and one H(1) atom.
LiVFeP2(HO5)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(4), one O(5), and one O(6) atom. The Li(1)-O(10) bond length is 2.04 Å. The Li(1)-O(4) bond length is 2.02 Å. The Li(1)-O(5) bond length is 1.96 Å. The Li(1)-O(6) bond length is 1.99 Å. V(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. The V(1)-O(1) bond length is 1.94 Å. The V(1)-O(10) bond length is 2.04 Å. The V(1)-O(2) bond length is 2.00 Å. The V(1)-O(3) bond length is 1.90 Å. The V(1)-O(8) bond length is 1.94 Å. The V(1)-O(9) bond length is 1.97 Å. Fe(1) is bonded to one O(1), one O(10), one O(4), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-49°. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(10) bond length is 2.09 Å. The Fe(1)-O(4) bond length is 2.03 Å. The Fe(1)-O(5) bond length is 2.02 Å. The Fe(1)-O(6) bond length is 2.00 Å. The Fe(1)-O(7) bond length is 1.95 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-49°. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(8) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(3), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-50°. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.53 Å. The P(2)-O(9) bond length is 1.57 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(10) atom. The H(1)-O(10) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. The H(2)-O(1) bond length is 0.99 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Fe(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Li(1), one V(1), one Fe(1), and one H(1) atom.