LiFeCPO7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(13), one O(14), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one P(2)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share 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 in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(6), and one O(8) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-48°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-47°. There are fourteen 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(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 C(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Li(2) and one C(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Fe(2), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one C(1) atom.
LiFeCPO7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. The Li(1)-O(1) bond length is 2.38 Å. The Li(1)-O(2) bond length is 2.14 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(4) bond length is 2.06 Å. The Li(1)-O(6) bond length is 2.43 Å. The Li(1)-O(7) bond length is 2.51 Å. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(13), one O(14), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra and  a cornercorner with one P(2)O4 tetrahedra. The Li(2)-O(11) bond length is 2.34 Å. The Li(2)-O(12) bond length is 2.01 Å. The Li(2)-O(13) bond length is 2.01 Å. The Li(2)-O(14) bond length is 2.23 Å. The Li(2)-O(8) bond length is 2.11 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share 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 2.06 Å. The Fe(1)-O(2) bond length is 2.21 Å. The Fe(1)-O(4) bond length is 2.05 Å. The Fe(1)-O(5) bond length is 1.94 Å. The Fe(1)-O(7) bond length is 1.95 Å. The Fe(1)-O(9) bond length is 1.90 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(6), and one O(8) atom. The Fe(2)-O(10) bond length is 1.94 Å. The Fe(2)-O(11) bond length is 1.99 Å. The Fe(2)-O(13) bond length is 2.51 Å. The Fe(2)-O(14) bond length is 2.11 Å. The Fe(2)-O(6) bond length is 1.98 Å. The Fe(2)-O(8) bond length is 1.95 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(3) atom. The C(1)-O(13) bond length is 1.29 Å. The C(1)-O(14) bond length is 1.30 Å. The C(1)-O(3) bond length is 1.26 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(2) atom. The C(2)-O(1) bond length is 1.30 Å. The C(2)-O(12) bond length is 1.26 Å. The C(2)-O(2) bond length is 1.30 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 44-48°. The P(1)-O(4) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.53 Å. The P(1)-O(6) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and  a cornercorner with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 40-47°. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(9) 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(1), one Fe(1), and one C(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 C(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Fe(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Li(2) and one C(2) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Fe(2), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(2), and one C(1) atom.