Li5Fe2P2(CO7)2 crystallizes in the triclinic P1 space group. There are five 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 distorted 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 63-78°. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(2), one O(5), and one O(7) atom. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(10), one O(12), one O(4), and one O(8) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(14), and one O(5) atom. In the fifth Li site, Li(5) 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 64-75°. 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 distorted FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(5)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 distorted FeO6 octahedra that share  a cornercorner with one Li(5)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(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-53°. 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 47-57°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(4), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), 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(5), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), and one C(1) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(8)Li2FeC trigonal pyramid, corners with two equivalent O(7)Li2FeC trigonal pyramids, and  an edgeedge with one O(11)Li2FeP trigonal pyramid. 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 to one Li(1), one Li(2), one Fe(2), and one C(2) atom to form distorted OLi2FeC trigonal pyramids that share corners with two equivalent O(5)Li3C tetrahedra and  an edgeedge with one O(11)Li2FeP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(3), one Li(5), one Fe(1), and one C(1) atom to form distorted corner-sharing OLi2FeC trigonal pyramids. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(5), 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(3), one Li(5), and one C(2) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  an edgeedge with one O(5)Li3C tetrahedra and  an edgeedge with one O(7)Li2FeC trigonal pyramid. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Fe(2) and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one P(2) atom.
Li5Fe2P2(CO7)2 crystallizes in the triclinic P1 space group. There are five 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 distorted 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 63-78°. The Li(1)-O(14) bond length is 2.06 Å. The Li(1)-O(5) bond length is 2.04 Å. The Li(1)-O(6) bond length is 2.01 Å. The Li(1)-O(7) bond length is 2.07 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(11), one O(2), one O(5), and one O(7) atom. The Li(2)-O(11) bond length is 2.12 Å. The Li(2)-O(2) bond length is 1.96 Å. The Li(2)-O(5) bond length is 2.00 Å. The Li(2)-O(7) bond length is 2.09 Å. In the third Li site, Li(3) is bonded in a rectangular see-saw-like geometry to one O(10), one O(12), one O(4), and one O(8) atom. The Li(3)-O(10) bond length is 2.00 Å. The Li(3)-O(12) bond length is 1.99 Å. The Li(3)-O(4) bond length is 1.97 Å. The Li(3)-O(8) bond length is 2.08 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(11), one O(14), and one O(5) atom. The Li(4)-O(1) bond length is 1.93 Å. The Li(4)-O(11) bond length is 2.04 Å. The Li(4)-O(14) bond length is 2.38 Å. The Li(4)-O(5) bond length is 2.04 Å. In the fifth Li site, Li(5) 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 64-75°. The Li(5)-O(10) bond length is 2.01 Å. The Li(5)-O(3) bond length is 1.98 Å. The Li(5)-O(8) bond length is 2.08 Å. The Li(5)-O(9) bond length is 2.16 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 distorted FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(5)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 2.34 Å. The Fe(1)-O(12) bond length is 2.08 Å. The Fe(1)-O(3) bond length is 2.10 Å. The Fe(1)-O(4) bond length is 2.09 Å. The Fe(1)-O(6) bond length is 2.11 Å. The Fe(1)-O(8) bond length is 2.24 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 distorted FeO6 octahedra that share  a cornercorner with one Li(5)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 2.10 Å. The Fe(2)-O(13) bond length is 2.09 Å. The Fe(2)-O(14) bond length is 2.10 Å. The Fe(2)-O(2) bond length is 1.98 Å. The Fe(2)-O(7) bond length is 2.13 Å. The Fe(2)-O(9) bond length is 2.00 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 1.28 Å. The C(1)-O(5) bond length is 1.31 Å. The C(1)-O(8) bond length is 1.31 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 1.26 Å. The C(2)-O(13) bond length is 1.30 Å. The C(2)-O(7) bond length is 1.34 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(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-53°. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. The P(1)-O(9) bond length is 1.59 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 47-57°. The P(2)-O(11) bond length is 1.58 Å. The P(2)-O(12) bond length is 1.53 Å. The P(2)-O(14) bond length is 1.58 Å. The P(2)-O(6) 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(4), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(2), 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(5), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(4), and one C(1) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(8)Li2FeC trigonal pyramid, corners with two equivalent O(7)Li2FeC trigonal pyramids, and  an edgeedge with one O(11)Li2FeP trigonal pyramid. 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 to one Li(1), one Li(2), one Fe(2), and one C(2) atom to form distorted OLi2FeC trigonal pyramids that share corners with two equivalent O(5)Li3C tetrahedra and  an edgeedge with one O(11)Li2FeP trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(3), one Li(5), one Fe(1), and one C(1) atom to form distorted corner-sharing OLi2FeC trigonal pyramids. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(5), 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(3), one Li(5), and one C(2) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(4), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  an edgeedge with one O(5)Li3C tetrahedra and  an edgeedge with one O(7)Li2FeC trigonal pyramid. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Fe(2) and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one P(2) atom.