Li2FeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(14), one O(5), one O(6), and one O(7) 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-69°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(13), and one O(5) atom. In the fourth Li site, Li(4) is bonded to one O(10), one O(3), one O(8), and one O(9) 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-77°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(14), one O(2), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two 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(5), 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(13), and one O(7) atom. 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(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(14), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), 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(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one C(1) 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 3-coordinate geometry to one Li(1), one Fe(2), and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(4), one Fe(1), and one C(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom.
Li2FeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(14), one O(5), one O(6), and one O(7) 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 60-69°. The Li(1)-O(14) bond length is 2.00 Å. The Li(1)-O(5) bond length is 1.98 Å. The Li(1)-O(6) bond length is 2.08 Å. The Li(1)-O(7) bond length is 1.94 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(12), one O(4), and one O(8) atom. The Li(2)-O(10) bond length is 1.97 Å. The Li(2)-O(12) bond length is 2.03 Å. The Li(2)-O(4) bond length is 2.01 Å. The Li(2)-O(8) bond length is 2.12 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(13), and one O(5) atom. The Li(3)-O(1) bond length is 1.97 Å. The Li(3)-O(11) bond length is 1.94 Å. The Li(3)-O(13) bond length is 2.16 Å. The Li(3)-O(5) bond length is 2.11 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(3), one O(8), and one O(9) 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 62-77°. The Li(4)-O(10) bond length is 1.96 Å. The Li(4)-O(3) bond length is 2.02 Å. The Li(4)-O(8) bond length is 2.08 Å. The Li(4)-O(9) bond length is 2.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(4), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.19 Å. The Fe(1)-O(12) bond length is 1.98 Å. The Fe(1)-O(3) bond length is 2.03 Å. The Fe(1)-O(4) bond length is 2.04 Å. The Fe(1)-O(6) bond length is 1.99 Å. The Fe(1)-O(8) bond length is 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(13), one O(14), one O(2), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The Fe(2)-O(11) bond length is 2.05 Å. The Fe(2)-O(13) bond length is 2.06 Å. The Fe(2)-O(14) bond length is 2.09 Å. The Fe(2)-O(2) bond length is 1.95 Å. The Fe(2)-O(7) bond length is 2.19 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(5), and one O(8) atom. The C(1)-O(1) bond length is 1.30 Å. The C(1)-O(5) bond length is 1.26 Å. The C(1)-O(8) bond length is 1.34 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(7) atom. The C(2)-O(10) bond length is 1.28 Å. The C(2)-O(13) bond length is 1.32 Å. The C(2)-O(7) bond length is 1.30 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(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-53°. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(9) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(11), one O(12), one O(14), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 43-52°. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(12) bond length is 1.56 Å. The P(2)-O(14) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.56 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), 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(2) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one C(1) 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 3-coordinate geometry to one Li(1), one Fe(2), and one C(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(4), one Fe(1), and one C(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(4), and one C(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Li(3), one Fe(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one P(2) atom.