LiFe2(PO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(8) atom. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent Li(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with three equivalent Li(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 Fe(1), 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(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Fe(1) and one P(1) atom.
LiFe2(PO4)2 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent Fe(2)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(4) bond length is 1.98 Å. The Li(1)-O(6) bond length is 2.03 Å. The Li(1)-O(7) bond length is 1.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), one O(5), and one O(8) atom. The Fe(1)-O(1) bond length is 1.92 Å. The Fe(1)-O(3) bond length is 1.89 Å. The Fe(1)-O(4) bond length is 2.08 Å. The Fe(1)-O(5) bond length is 2.29 Å. The Fe(1)-O(8) bond length is 1.95 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with three equivalent Li(1)O4 tetrahedra. The Fe(2)-O(2) bond length is 2.02 Å. The Fe(2)-O(5) bond length is 2.00 Å. The Fe(2)-O(6) bond length is 2.07 Å. The Fe(2)-O(7) bond length is 2.07 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(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with three equivalent Li(1)O4 tetrahedra. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.58 Å. The P(1)-O(7) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra and corners with two equivalent Fe(2)O4 tetrahedra. The P(2)-O(1) bond length is 1.56 Å. The P(2)-O(3) bond length is 1.55 Å. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.54 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate 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 Fe(1), 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(1), one Fe(2), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Fe(1) and one P(1) atom.