LiFe2(PO4)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom.
LiFe2(PO4)2 crystallizes in the monoclinic C2 space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. Both Li(1)-O(1) bond lengths are 2.04 Å. Both Li(1)-O(3) bond lengths are 2.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Both Fe(1)-O(3) bond lengths are 1.92 Å. Both Fe(1)-O(4) bond lengths are 1.88 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. Both Fe(2)-O(1) bond lengths are 2.07 Å. Both Fe(2)-O(2) bond lengths are 2.02 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.59 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(1) atom.