LiFe(PO3)4 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(3), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Fe(1) is bonded to one O(1), one O(11), one O(3), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, 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 21-62°. In the second P site, P(2) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-61°. In the third P site, P(3) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-61°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, 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 19-63°. There are twelve inequivalent O sites. In the first O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the second O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(10) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the fourth O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. In the fifth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the sixth 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 seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the eighth O site, O(3) 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(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the tenth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the eleventh O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the twelfth O site, O(7) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom.
LiFe(PO3)4 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(3), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The Li(1)-O(1) bond length is 2.17 Å. The Li(1)-O(11) bond length is 2.19 Å. The Li(1)-O(12) bond length is 2.00 Å. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(3) bond length is 2.19 Å. The Li(1)-O(9) bond length is 2.14 Å. Fe(1) is bonded to one O(1), one O(11), one O(3), one O(6), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The Fe(1)-O(1) bond length is 2.08 Å. The Fe(1)-O(11) bond length is 2.07 Å. The Fe(1)-O(3) bond length is 2.04 Å. The Fe(1)-O(6) bond length is 1.96 Å. The Fe(1)-O(8) bond length is 1.96 Å. The Fe(1)-O(9) bond length is 2.04 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, 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 21-62°. The P(1)-O(1) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.60 Å. The P(1)-O(5) bond length is 1.60 Å. The P(1)-O(6) bond length is 1.50 Å. In the second P site, P(2) is bonded to one O(10), one O(12), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-61°. The P(2)-O(10) bond length is 1.65 Å. The P(2)-O(12) bond length is 1.47 Å. The P(2)-O(5) bond length is 1.63 Å. The P(2)-O(9) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(2), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-61°. The P(3)-O(2) bond length is 1.45 Å. The P(3)-O(3) bond length is 1.52 Å. The P(3)-O(4) bond length is 1.66 Å. The P(3)-O(7) bond length is 1.63 Å. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, 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 19-63°. The P(4)-O(10) bond length is 1.60 Å. The P(4)-O(11) bond length is 1.52 Å. The P(4)-O(7) bond length is 1.60 Å. The P(4)-O(8) bond length is 1.50 Å. There are twelve inequivalent O sites. In the first O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the second O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(10) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the fourth O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one P(4) atom. In the fifth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(1) and one P(2) atom. In the sixth 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 seventh O site, O(2) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the eighth O site, O(3) 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(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the tenth O site, O(5) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the eleventh O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the twelfth O site, O(7) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom.