Li2FeCPO7 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(13), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-74°. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(3), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-76°. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(14), one O(5), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(13), one O(14), one O(3), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(8) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(14), and one O(4) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second P site, P(2) is bonded to one O(13), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one C(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one C(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Fe(2), and one C(2) atom.
Li2FeCPO7 crystallizes in the triclinic P-1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(13), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 61-74°. The Li(1)-O(10) bond length is 1.96 Å. The Li(1)-O(12) bond length is 1.97 Å. The Li(1)-O(13) bond length is 2.10 Å. The Li(1)-O(6) bond length is 1.96 Å. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(7), and one O(8) atom. The Li(2)-O(1) bond length is 1.96 Å. The Li(2)-O(7) bond length is 1.97 Å. The Li(2)-O(8) bond length is 2.00 Å. In the third Li site, Li(3) is bonded to one O(11), one O(14), one O(3), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-76°. The Li(3)-O(11) bond length is 2.15 Å. The Li(3)-O(14) bond length is 2.13 Å. The Li(3)-O(3) bond length is 2.06 Å. The Li(3)-O(8) bond length is 1.96 Å. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(10), one O(14), one O(5), and one O(9) atom. The Li(4)-O(10) bond length is 1.95 Å. The Li(4)-O(14) bond length is 2.02 Å. The Li(4)-O(5) bond length is 2.01 Å. The Li(4)-O(9) bond length is 2.09 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(12), one O(2), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with three equivalent P(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.21 Å. The Fe(1)-O(11) bond length is 2.01 Å. The Fe(1)-O(12) bond length is 2.09 Å. The Fe(1)-O(2) bond length is 1.94 Å. The Fe(1)-O(6) bond length is 2.09 Å. The Fe(1)-O(7) bond length is 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(13), one O(14), one O(3), one O(4), one O(5), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, and corners with three equivalent P(2)O4 tetrahedra. The Fe(2)-O(13) bond length is 2.01 Å. The Fe(2)-O(14) bond length is 2.11 Å. The Fe(2)-O(3) bond length is 2.07 Å. The Fe(2)-O(4) bond length is 2.08 Å. The Fe(2)-O(5) bond length is 1.98 Å. The Fe(2)-O(9) bond length is 2.05 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(8) atom. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(12) bond length is 1.31 Å. The C(1)-O(8) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(14), and one O(4) atom. The C(2)-O(10) bond length is 1.27 Å. The C(2)-O(14) bond length is 1.35 Å. The C(2)-O(4) bond length is 1.30 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(2), one O(3), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and corners with two equivalent Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-51°. The P(1)-O(11) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(13), one O(5), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-52°. The P(2)-O(13) bond length is 1.57 Å. The P(2)-O(5) bond length is 1.57 Å. The P(2)-O(6) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.54 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Fe(2) and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one C(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(1), one Li(4), and one C(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one C(1) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Fe(2), and one C(2) atom.