LiFePO4 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent Fe(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. 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  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Fe(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(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 trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), 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(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom.
LiFePO4 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(2) bond length is 1.93 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(7) bond length is 2.04 Å. In the second Li site, Li(2) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent Fe(2)O4 tetrahedra. The Li(2)-O(4) bond length is 2.02 Å. The Li(2)-O(5) bond length is 2.10 Å. The Li(2)-O(6) bond length is 2.01 Å. The Li(2)-O(8) bond length is 1.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), and one O(7) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.03 Å. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(4) bond length is 2.10 Å. The Fe(1)-O(7) bond length is 2.00 Å. In the second Fe site, Fe(2) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form distorted FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The Fe(2)-O(3) bond length is 2.01 Å. The Fe(2)-O(5) bond length is 2.00 Å. The Fe(2)-O(6) bond length is 2.06 Å. The Fe(2)-O(8) bond length is 2.01 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  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Fe(1)O4 tetrahedra. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.56 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(3), one O(5), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(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 trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), 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(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom.