LiFe2(PO4)3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent P(2)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(9) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(3)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. In the second P site, P(2) is bonded to one O(4), one O(8), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the third P site, P(3) is bonded to one O(6), one O(9), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. There are nine inequivalent O sites. In the first O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(3) atom. In the second O site, O(7) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(3) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the ninth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom.
LiFe2(PO4)3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one O(6), one O(7), two equivalent O(1), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The Li(1)-O(6) bond length is 2.10 Å. The Li(1)-O(7) bond length is 2.09 Å. Both Li(1)-O(1) bond lengths are 2.28 Å. Both Li(1)-O(3) bond lengths are 2.24 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Li(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-O(8) bond length is 1.96 Å. Both Fe(1)-O(1) bond lengths are 2.02 Å. Both Fe(1)-O(5) bond lengths are 2.18 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form FeO6 octahedra that share corners with six equivalent P(2)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. Both Fe(2)-O(4) bond lengths are 1.94 Å. All Fe(2)-O(5) bond lengths are 2.13 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(9) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent P(3)O4 tetrahedra and edges with two equivalent Li(1)O6 octahedra. Both Fe(3)-O(9) bond lengths are 1.95 Å. All Fe(3)-O(3) bond lengths are 2.04 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(7), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.55 Å. Both P(1)-O(1) bond lengths are 1.55 Å. In the second P site, P(2) is bonded to one O(4), one O(8), and two equivalent O(5) atoms to form PO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. The P(2)-O(4) bond length is 1.53 Å. The P(2)-O(8) bond length is 1.53 Å. Both P(2)-O(5) bond lengths are 1.58 Å. In the third P site, P(3) is bonded to one O(6), one O(9), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with three equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-57°. The P(3)-O(6) bond length is 1.54 Å. The P(3)-O(9) bond length is 1.55 Å. Both P(3)-O(3) bond lengths are 1.55 Å. There are nine inequivalent O sites. In the first O site, O(6) is bonded in a bent 120 degrees geometry to one Li(1) and one P(3) atom. In the second O site, O(7) is bonded in a bent 120 degrees geometry to one Li(1) and one P(1) atom. In the third O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(3) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one P(3) atom. In the eighth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the ninth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom.