Li3Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(3), and one O(9) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(5), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-79°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(14), one O(6), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with two equivalent Li(3)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(13), one O(2), one O(4), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(14), one O(7), and one O(8) 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)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-47°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(12), 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  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-48°. 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(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Fe(2) and one C(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(3), and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom.
Li3Fe2P2(CO7)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(2), one O(3), and one O(9) atom. The Li(1)-O(10) bond length is 2.07 Å. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(9) bond length is 2.17 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(5), one O(7), and one O(8) atom. The Li(2)-O(1) bond length is 1.99 Å. The Li(2)-O(5) bond length is 2.07 Å. The Li(2)-O(7) bond length is 2.10 Å. The Li(2)-O(8) bond length is 2.16 Å. In the third Li site, Li(3) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 65-79°. The Li(3)-O(13) bond length is 2.12 Å. The Li(3)-O(14) bond length is 2.20 Å. The Li(3)-O(5) bond length is 1.97 Å. The Li(3)-O(6) bond length is 2.42 Å. The Li(3)-O(9) bond length is 2.18 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(14), one O(6), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and corners with two equivalent Li(3)O5 trigonal bipyramids. The Fe(1)-O(1) bond length is 2.19 Å. The Fe(1)-O(11) bond length is 1.89 Å. The Fe(1)-O(14) bond length is 1.98 Å. The Fe(1)-O(6) bond length is 2.05 Å. The Fe(1)-O(7) bond length is 2.05 Å. The Fe(1)-O(8) bond length is 2.01 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(13), one O(2), one O(4), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 1.99 Å. The Fe(2)-O(12) bond length is 1.93 Å. The Fe(2)-O(13) bond length is 2.00 Å. The Fe(2)-O(2) bond length is 2.26 Å. The Fe(2)-O(4) bond length is 2.03 Å. The Fe(2)-O(9) bond length is 2.08 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(4) bond length is 1.30 Å. The C(1)-O(5) bond length is 1.27 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. The C(2)-O(1) bond length is 1.30 Å. The C(2)-O(3) bond length is 1.25 Å. The C(2)-O(6) bond length is 1.32 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(13), one O(14), one O(7), and one O(8) 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)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 37-47°. The P(1)-O(13) bond length is 1.54 Å. The P(1)-O(14) bond length is 1.57 Å. The P(1)-O(7) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(12), 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  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-48°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(12) bond length is 1.54 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(2), 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(2), and one C(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one C(2) atom. In the fourth O site, O(4) is bonded in a distorted L-shaped geometry to one Fe(2) and one C(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(3), and one C(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the thirteenth O site, O(13) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom.