Li2VFeP2(HO5)2 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(4), one O(9), and two equivalent O(8) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent V(2)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(10) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Fe(2)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 51-63°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. In the second Fe site, Fe(2) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 52°. 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(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 37-55°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(2)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(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 38-55°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(2) 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 distorted single-bond geometry to one Li(1), one V(2), one Fe(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(2), one V(1), one Fe(2), and one H(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(2), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(1), one V(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Fe(2), and one P(2) atom.
Li2VFeP2(HO5)2 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(4), one O(9), and two equivalent O(8) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent V(2)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 2.01 Å. The Li(1)-O(4) bond length is 2.12 Å. The Li(1)-O(9) bond length is 2.10 Å. There is one shorter (2.05 Å) and one longer (2.20 Å) Li(1)-O(8) 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(10) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Fe(2)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 51-63°. The Li(2)-O(2) bond length is 2.01 Å. The Li(2)-O(6) bond length is 2.13 Å. The Li(2)-O(7) bond length is 2.10 Å. There is one shorter (2.05 Å) and one longer (2.20 Å) Li(2)-O(10) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. Both V(1)-O(2) bond lengths are 2.06 Å. Both V(1)-O(4) bond lengths are 2.05 Å. Both V(1)-O(5) bond lengths are 2.04 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(8), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 52°. Both V(2)-O(1) bond lengths are 2.06 Å. Both V(2)-O(8) bond lengths are 2.07 Å. Both V(2)-O(9) bond lengths are 2.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 square pyramids, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. Both Fe(1)-O(1) bond lengths are 2.04 Å. Both Fe(1)-O(3) bond lengths are 2.05 Å. Both Fe(1)-O(6) bond lengths are 2.04 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and edges with four equivalent Li(2)O5 square pyramids. The corner-sharing octahedral tilt angles are 52°. Both Fe(2)-O(10) bond lengths are 2.07 Å. Both Fe(2)-O(2) bond lengths are 2.04 Å. Both Fe(2)-O(7) bond lengths are 2.00 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(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(2)O5 square pyramid. The corner-sharing octahedral tilt angles range from 37-55°. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one Fe(2)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(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 38-55°. The P(2)-O(10) bond length is 1.56 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(9) 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(2) atom. The H(1)-O(2) bond length is 1.00 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 1.00 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(2), one Fe(1), and one H(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Li(2), one V(1), one Fe(2), and one H(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(2), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one V(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(1), one V(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(2), one Fe(2), and one P(2) atom.