LiFe(PO3)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted T-shaped geometry to one O(2), one O(5), and one O(7) atom. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted 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(4), one O(5), and one O(6) 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 49-54°. In the second P site, P(2) is bonded to one O(2), 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-55°. In the third P site, P(3) is bonded to one O(1), one O(3), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-53°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) 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(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom.
LiFe(PO3)3 crystallizes in the triclinic P1 space group. Li(1) is bonded in a distorted T-shaped geometry to one O(2), one O(5), and one O(7) atom. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(5) bond length is 1.99 Å. The Li(1)-O(7) bond length is 1.99 Å. Fe(1) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted 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(2) bond length is 2.23 Å. The Fe(1)-O(3) bond length is 2.08 Å. The Fe(1)-O(4) bond length is 2.08 Å. The Fe(1)-O(5) bond length is 2.20 Å. The Fe(1)-O(7) bond length is 2.21 Å. The Fe(1)-O(8) bond length is 2.11 Å. There are three 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 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 49-54°. The P(1)-O(1) bond length is 1.63 Å. The P(1)-O(4) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.51 Å. The P(1)-O(6) bond length is 1.61 Å. In the second P site, P(2) is bonded to one O(2), 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-55°. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.63 Å. The P(2)-O(8) bond length is 1.49 Å. The P(2)-O(9) bond length is 1.61 Å. In the third P site, P(3) is bonded to one O(1), one O(3), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-53°. The P(3)-O(1) bond length is 1.61 Å. The P(3)-O(3) bond length is 1.50 Å. The P(3)-O(7) bond length is 1.51 Å. The P(3)-O(9) bond length is 1.62 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) 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(8) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(2) and one P(3) atom.