LiFePO5 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 5-coordinate geometry to one O(2), one O(3), one O(6), and two equivalent O(9) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)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 are 42°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 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 are 42°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-54°. In the second P site, P(2) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), 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 Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom.
LiFePO5 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 5-coordinate geometry to one O(2), one O(3), one O(6), and two equivalent O(9) atoms. The Li(1)-O(2) bond length is 2.11 Å. The Li(1)-O(3) bond length is 2.02 Å. The Li(1)-O(6) bond length is 2.32 Å. There is one shorter (2.16 Å) and one longer (2.19 Å) Li(1)-O(9) bond length. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(10), one O(4), one O(7), and one O(8) atom. The Li(2)-O(1) bond length is 2.13 Å. The Li(2)-O(10) bond length is 2.09 Å. The Li(2)-O(4) bond length is 2.15 Å. The Li(2)-O(7) bond length is 2.40 Å. The Li(2)-O(8) bond length is 2.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(3), one O(4), one O(5), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Fe(2)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 are 42°. The Fe(1)-O(10) bond length is 2.08 Å. The Fe(1)-O(2) bond length is 2.08 Å. The Fe(1)-O(3) bond length is 1.86 Å. The Fe(1)-O(4) bond length is 2.01 Å. The Fe(1)-O(5) bond length is 1.97 Å. The Fe(1)-O(8) bond length is 1.87 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(6), one O(7), one O(8), and one O(9) atom to form FeO6 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 are 42°. The Fe(2)-O(1) bond length is 2.04 Å. The Fe(2)-O(3) bond length is 1.86 Å. The Fe(2)-O(6) bond length is 1.97 Å. The Fe(2)-O(7) bond length is 1.96 Å. The Fe(2)-O(8) bond length is 1.86 Å. The Fe(2)-O(9) bond length is 2.11 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-54°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.56 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), 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 Fe(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom.