LiFeCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-49°. Fe(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-45°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Fe(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom.
LiFeCPO7 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-49°. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(2) bond length is 2.04 Å. Both Li(1)-O(4) bond lengths are 2.09 Å. Fe(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra and corners with four equivalent P(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.29 Å. The Fe(1)-O(3) bond length is 2.02 Å. The Fe(1)-O(5) bond length is 1.90 Å. The Fe(1)-O(6) bond length is 1.91 Å. Both Fe(1)-O(4) bond lengths are 2.02 Å. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The C(1)-O(1) bond length is 1.29 Å. The C(1)-O(2) bond length is 1.26 Å. The C(1)-O(3) bond length is 1.31 Å. P(1) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 30-45°. The P(1)-O(5) bond length is 1.54 Å. The P(1)-O(6) bond length is 1.54 Å. Both P(1)-O(4) bond lengths are 1.55 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Li(1) and one C(1) atom. In the third O site, O(3) is bonded in a water-like geometry to one Fe(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom.