Li5Fe2P2(CO7)2 crystallizes in the monoclinic P2_1 space group. There are five 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 5-coordinate geometry to one O(1), one O(4), one O(5), one O(7), and one O(8) atom. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(3), one O(4), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-87°. In the fourth Li site, Li(4) is bonded to one O(10), one O(13), one O(14), one O(5), and one O(6) 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,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 64-77°. In the fifth Li site, Li(5) 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,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-80°. 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 FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(5)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O5 trigonal bipyramid. 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, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)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,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-54°. 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,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-58°. 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 distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), and one C(1) atom to form OLi3C tetrahedra that share  a cornercorner with one O(9)Li2FeP trigonal pyramid and corners with two equivalent O(6)Li2FeC trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Fe(1), and one C(2) atom to form distorted OLi2FeC trigonal pyramids that share corners with two equivalent O(5)Li3C tetrahedra and  a cornercorner with one O(9)Li2FeP trigonal pyramid. 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 distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(5), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(5)Li3C tetrahedra and  a cornercorner with one O(6)Li2FeC trigonal pyramid. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(1), and one P(1) atom.
Li5Fe2P2(CO7)2 crystallizes in the monoclinic P2_1 space group. There are five 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 2.26 Å. The Li(1)-O(2) bond length is 1.93 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(9) bond length is 2.05 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(4), 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(4) bond length is 2.52 Å. The Li(2)-O(5) bond length is 2.05 Å. The Li(2)-O(7) bond length is 2.23 Å. The Li(2)-O(8) bond length is 2.24 Å. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(3), one O(4), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 63-87°. The Li(3)-O(11) bond length is 2.15 Å. The Li(3)-O(12) bond length is 2.04 Å. The Li(3)-O(3) bond length is 2.01 Å. The Li(3)-O(4) bond length is 2.33 Å. The Li(3)-O(8) bond length is 2.30 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(13), one O(14), one O(5), and one O(6) 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,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 64-77°. The Li(4)-O(10) bond length is 2.01 Å. The Li(4)-O(13) bond length is 2.20 Å. The Li(4)-O(14) bond length is 2.29 Å. The Li(4)-O(5) bond length is 2.06 Å. The Li(4)-O(6) bond length is 2.23 Å. In the fifth Li site, Li(5) 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,  an edgeedge with one Fe(2)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-80°. The Li(5)-O(13) bond length is 2.13 Å. The Li(5)-O(14) bond length is 2.41 Å. The Li(5)-O(5) bond length is 2.04 Å. The Li(5)-O(6) bond length is 2.32 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(11), one O(14), one O(6), one O(7), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, corners with two equivalent Li(5)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.15 Å. The Fe(1)-O(11) bond length is 1.96 Å. The Fe(1)-O(14) bond length is 2.04 Å. The Fe(1)-O(6) bond length is 2.11 Å. The Fe(1)-O(7) bond length is 2.00 Å. The Fe(1)-O(8) bond length is 2.09 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, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 2.08 Å. The Fe(2)-O(12) bond length is 2.10 Å. The Fe(2)-O(13) bond length is 2.19 Å. The Fe(2)-O(2) bond length is 2.32 Å. The Fe(2)-O(4) bond length is 2.16 Å. The Fe(2)-O(9) bond length is 2.07 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 1.30 Å. The C(1)-O(4) bond length is 1.29 Å. The C(1)-O(5) bond length is 1.30 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 1.31 Å. The C(2)-O(3) bond length is 1.26 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,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, and corners with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-54°. The P(1)-O(13) bond length is 1.53 Å. The P(1)-O(14) bond length is 1.58 Å. The P(1)-O(7) bond length is 1.55 Å. The P(1)-O(8) bond length is 1.56 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,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-58°. The P(2)-O(10) bond length is 1.56 Å. The P(2)-O(11) bond length is 1.56 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 distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(2), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), and one C(1) atom to form OLi3C tetrahedra that share  a cornercorner with one O(9)Li2FeP trigonal pyramid and corners with two equivalent O(6)Li2FeC trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(4), one Li(5), one Fe(1), and one C(2) atom to form distorted OLi2FeC trigonal pyramids that share corners with two equivalent O(5)Li3C tetrahedra and  a cornercorner with one O(9)Li2FeP trigonal pyramid. 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 distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one P(1) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(5), one Fe(2), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(5)Li3C tetrahedra and  a cornercorner with one O(6)Li2FeC trigonal pyramid. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(2) atom. In the twelfth O site, O(12) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(2), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(1), and one P(1) atom.