LiFe(PO3)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the third P site, P(3) is bonded to one O(5), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(9) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the third 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 fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom.
LiFe(PO3)3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. The Li(1)-O(1) bond length is 2.53 Å. The Li(1)-O(2) bond length is 2.44 Å. The Li(1)-O(3) bond length is 2.48 Å. The Li(1)-O(4) bond length is 2.55 Å. The Li(1)-O(5) bond length is 2.57 Å. The Li(1)-O(6) bond length is 2.41 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.14 Å. The Fe(1)-O(2) bond length is 2.20 Å. The Fe(1)-O(3) bond length is 2.15 Å. The Fe(1)-O(4) bond length is 2.17 Å. The Fe(1)-O(5) bond length is 2.15 Å. The Fe(1)-O(6) bond length is 2.20 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-50°. The P(1)-O(1) bond length is 1.50 Å. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(7) bond length is 1.60 Å. The P(1)-O(8) bond length is 1.60 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. The P(2)-O(3) bond length is 1.50 Å. The P(2)-O(4) bond length is 1.50 Å. The P(2)-O(7) bond length is 1.60 Å. The P(2)-O(9) bond length is 1.60 Å. In the third P site, P(3) is bonded to one O(5), one O(6), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-51°. The P(3)-O(5) bond length is 1.50 Å. The P(3)-O(6) bond length is 1.50 Å. The P(3)-O(8) bond length is 1.60 Å. The P(3)-O(9) bond length is 1.60 Å. There are nine inequivalent O sites. In the first O site, O(8) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(9) is bonded in a bent 150 degrees geometry to one P(2) and one P(3) atom. In the third 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 fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(3) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(3) atom. In the ninth O site, O(7) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom.