Li2Fe(PO3)4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(5) atom. Fe(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, 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  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. In the second P site, P(2) 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 and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-39°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) 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(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Fe(1) and one P(2) atom.
Li2Fe(PO3)4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(5) atom. The Li(1)-O(2) bond length is 2.02 Å. The Li(1)-O(3) bond length is 1.87 Å. The Li(1)-O(5) bond length is 1.94 Å. Fe(1) is bonded to two equivalent O(2), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. Both Fe(1)-O(2) bond lengths are 2.28 Å. Both Fe(1)-O(5) bond lengths are 2.16 Å. Both Fe(1)-O(6) bond lengths are 2.05 Å. There are two inequivalent P sites. In the first P site, 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  a cornercorner with one Fe(1)O6 octahedra and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. The P(1)-O(1) bond length is 1.61 Å. The P(1)-O(2) bond length is 1.51 Å. The P(1)-O(3) bond length is 1.49 Å. The P(1)-O(4) bond length is 1.62 Å. In the second P site, P(2) 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 and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 6-39°. The P(2)-O(1) bond length is 1.59 Å. The P(2)-O(4) bond length is 1.61 Å. The P(2)-O(5) bond length is 1.51 Å. The P(2)-O(6) bond length is 1.49 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) 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(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Fe(1) and one P(2) atom.