LiFePO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-66°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, 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 36-46°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(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 Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), 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(2), and one P(1) atom.
LiFePO5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-66°. Both Li(1)-O(3) bond lengths are 2.25 Å. Both Li(1)-O(4) bond lengths are 2.06 Å. Both Li(1)-O(5) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-66°. Both Li(2)-O(1) bond lengths are 2.10 Å. Both Li(2)-O(2) bond lengths are 2.03 Å. Both Li(2)-O(3) bond lengths are 2.15 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-58°. Both Fe(1)-O(1) bond lengths are 2.12 Å. Both Fe(1)-O(2) bond lengths are 1.95 Å. Both Fe(1)-O(3) bond lengths are 1.91 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. Both Fe(2)-O(3) bond lengths are 1.91 Å. Both Fe(2)-O(4) bond lengths are 2.01 Å. Both Fe(2)-O(5) bond lengths are 2.01 Å. P(1) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, 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 36-46°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.54 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Fe(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 Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), 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(2), and one P(1) atom.