LiFe(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 2-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Fe(1) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) 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 distorted 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 bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom.
LiFe(PO3)4 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 2-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Li(1)-O(1) bond lengths are 2.56 Å. Both Li(1)-O(3) bond lengths are 1.98 Å. Fe(1) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. Both Fe(1)-O(5) bond lengths are 1.89 Å. Both Fe(1)-O(6) bond lengths are 1.88 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. The P(1)-O(2) bond length is 1.62 Å. The P(1)-O(3) bond length is 1.47 Å. The P(1)-O(4) bond length is 1.60 Å. The P(1)-O(5) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. The P(2)-O(1) bond length is 1.47 Å. The P(2)-O(2) bond length is 1.61 Å. The P(2)-O(4) bond length is 1.61 Å. The P(2)-O(6) bond length is 1.54 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) 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 distorted 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 bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom.