Li5Fe2P2(CO7)2 crystallizes in the triclinic P-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(2), one O(5), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(3), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(3), one O(4), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(4), one O(5), and one O(9) atom. In the fifth Li site, Li(5) is bonded to one O(10), one O(12), one O(14), one O(5), and one O(6) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)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 60-83°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(13), one O(6), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Li(5)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(14), one O(2), one O(4), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(5)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(3), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(13), one O(14), 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)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-56°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-53°. 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 planar geometry to one Li(2), one Li(3), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Fe(2), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Li(5), and one C(2) atom to form corner-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(4), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(5)Li3C tetrahedra and  an edgeedge with one O(11)Li2FeP tetrahedra. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(5), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Fe(1), and one P(2) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(5)Li3C tetrahedra and  an edgeedge with one O(9)Li2FeP trigonal pyramid. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(5), one Fe(2), and one P(1) atom.
Li5Fe2P2(CO7)2 crystallizes in the triclinic P-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(2), one O(5), one O(6), one O(7), and one O(8) atom. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(5) bond length is 2.04 Å. The Li(1)-O(6) bond length is 2.59 Å. The Li(1)-O(7) bond length is 2.22 Å. The Li(1)-O(8) bond length is 2.20 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(3), and one O(9) atom. The Li(2)-O(1) bond length is 1.94 Å. The Li(2)-O(10) bond length is 2.19 Å. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-O(9) bond length is 2.11 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(3), one O(4), and one O(7) atom. The Li(3)-O(11) bond length is 2.35 Å. The Li(3)-O(13) bond length is 2.04 Å. The Li(3)-O(3) bond length is 2.00 Å. The Li(3)-O(4) bond length is 2.47 Å. The Li(3)-O(7) bond length is 2.08 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(4), one O(5), and one O(9) atom. The Li(4)-O(11) bond length is 2.08 Å. The Li(4)-O(12) bond length is 2.50 Å. The Li(4)-O(4) bond length is 2.28 Å. The Li(4)-O(5) bond length is 2.02 Å. The Li(4)-O(9) bond length is 2.20 Å. In the fifth Li site, Li(5) is bonded to one O(10), one O(12), one O(14), one O(5), and one O(6) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)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 60-83°. The Li(5)-O(10) bond length is 2.17 Å. The Li(5)-O(12) bond length is 2.23 Å. The Li(5)-O(14) bond length is 2.15 Å. The Li(5)-O(5) bond length is 2.06 Å. The Li(5)-O(6) bond length is 2.10 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(13), one O(6), one O(7), and one O(9) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a cornercorner with one Li(5)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.30 Å. The Fe(1)-O(11) bond length is 2.11 Å. The Fe(1)-O(13) bond length is 2.09 Å. The Fe(1)-O(6) bond length is 2.18 Å. The Fe(1)-O(7) bond length is 2.16 Å. The Fe(1)-O(9) bond length is 2.12 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(14), one O(2), one O(4), and one O(8) atom to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 2.05 Å. The Fe(2)-O(12) bond length is 2.04 Å. The Fe(2)-O(14) bond length is 1.96 Å. The Fe(2)-O(2) bond length is 2.19 Å. The Fe(2)-O(4) bond length is 2.09 Å. The Fe(2)-O(8) bond length is 1.98 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(3), and one O(4) atom. The C(1)-O(2) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.26 Å. The C(1)-O(4) bond length is 1.32 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. The C(2)-O(1) bond length is 1.29 Å. The C(2)-O(5) bond length is 1.31 Å. The C(2)-O(6) bond length is 1.30 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(13), one O(14), 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)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 40-56°. The P(1)-O(10) bond length is 1.57 Å. The P(1)-O(13) bond length is 1.54 Å. The P(1)-O(14) bond length is 1.56 Å. The P(1)-O(9) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  a cornercorner with one Li(5)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-53°. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(12) bond length is 1.58 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) 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 planar geometry to one Li(2), one Li(3), and one C(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Fe(2), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(4), one Li(5), and one C(2) atom to form corner-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Fe(1), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(2) atom. In the ninth O site, O(9) is bonded to one Li(2), one Li(4), one Fe(1), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(5)Li3C tetrahedra and  an edgeedge with one O(11)Li2FeP tetrahedra. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(5), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Fe(1), and one P(2) atom to form distorted OLi2FeP tetrahedra that share  a cornercorner with one O(5)Li3C tetrahedra and  an edgeedge with one O(9)Li2FeP trigonal pyramid. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Fe(2), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a distorted T-shaped geometry to one Li(5), one Fe(2), and one P(1) atom.