Li3Fe2P2(CO7)2 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(27), one O(3), 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(10), one O(28), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(12), one O(14), one O(4), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-79°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(22), one O(23), and one O(24) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(20), one O(22), and one O(26) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-53°. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(19), one O(2), one O(21), and one O(24) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner 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(18), one O(2), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(28) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(27) atom to form FeO6 octahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(26), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(23), one O(28), and one O(3) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(27), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-44°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(17), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-44°. In the third P site, P(3) is bonded to one O(12), one O(15), one O(19), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-46°. In the fourth P site, P(4) is bonded to one O(13), one O(18), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  an edgeedge with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-46°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(5), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(6), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(1), 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(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(2) and one C(2) 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(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), 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(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(4), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(6), one Fe(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(5), one Fe(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Li(6), one Fe(4), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal pyramidal geometry to one Li(4), one Li(5), one Fe(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(6), and one C(1) atom. In the twenty-fifth O site, O(25) is bonded in a distorted L-shaped geometry to one Fe(4) and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Li(5) and one C(2) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one C(3) atom.
Li3Fe2P2(CO7)2 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(27), one O(3), one O(7), and one O(8) atom. The Li(1)-O(27) bond length is 1.97 Å. The Li(1)-O(3) bond length is 1.99 Å. The Li(1)-O(7) bond length is 2.03 Å. The Li(1)-O(8) bond length is 2.21 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(28), one O(5), and one O(9) atom. The Li(2)-O(10) bond length is 2.20 Å. The Li(2)-O(28) bond length is 2.02 Å. The Li(2)-O(5) bond length is 2.06 Å. The Li(2)-O(9) bond length is 2.13 Å. In the third Li site, Li(3) is bonded to one O(12), one O(14), one O(4), one O(5), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 67-79°. The Li(3)-O(12) bond length is 2.14 Å. The Li(3)-O(14) bond length is 2.32 Å. The Li(3)-O(4) bond length is 2.31 Å. The Li(3)-O(5) bond length is 1.95 Å. The Li(3)-O(8) bond length is 2.22 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(22), one O(23), and one O(24) atom. The Li(4)-O(15) bond length is 2.19 Å. The Li(4)-O(16) bond length is 2.11 Å. The Li(4)-O(22) bond length is 2.16 Å. The Li(4)-O(23) bond length is 2.44 Å. The Li(4)-O(24) bond length is 1.97 Å. In the fifth Li site, Li(5) is bonded to one O(1), one O(20), one O(22), and one O(26) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-53°. The Li(5)-O(1) bond length is 1.98 Å. The Li(5)-O(20) bond length is 2.10 Å. The Li(5)-O(22) bond length is 2.11 Å. The Li(5)-O(26) bond length is 2.01 Å. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(19), one O(2), one O(21), and one O(24) atom. The Li(6)-O(19) bond length is 2.15 Å. The Li(6)-O(2) bond length is 1.98 Å. The Li(6)-O(21) bond length is 2.08 Å. The Li(6)-O(24) bond length is 2.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.18 Å. The Fe(1)-O(13) bond length is 1.93 Å. The Fe(1)-O(15) bond length is 2.02 Å. The Fe(1)-O(4) bond length is 2.09 Å. The Fe(1)-O(7) bond length is 2.02 Å. The Fe(1)-O(9) bond length is 2.03 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(12), one O(18), one O(2), one O(6), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 2.00 Å. The Fe(2)-O(12) bond length is 1.97 Å. The Fe(2)-O(18) bond length is 1.90 Å. The Fe(2)-O(2) bond length is 2.30 Å. The Fe(2)-O(6) bond length is 2.02 Å. The Fe(2)-O(8) bond length is 2.08 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(17), one O(19), one O(20), one O(23), and one O(28) atom to form distorted FeO6 octahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The Fe(3)-O(11) bond length is 1.92 Å. The Fe(3)-O(17) bond length is 1.88 Å. The Fe(3)-O(19) bond length is 2.02 Å. The Fe(3)-O(20) bond length is 2.00 Å. The Fe(3)-O(23) bond length is 2.05 Å. The Fe(3)-O(28) bond length is 2.20 Å. In the fourth Fe site, Fe(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(27) atom to form FeO6 octahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The Fe(4)-O(14) bond length is 1.96 Å. The Fe(4)-O(16) bond length is 1.99 Å. The Fe(4)-O(21) bond length is 2.02 Å. The Fe(4)-O(22) bond length is 2.10 Å. The Fe(4)-O(25) bond length is 2.03 Å. The Fe(4)-O(27) bond length is 2.21 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(24), and one O(4) atom. The C(1)-O(1) bond length is 1.31 Å. The C(1)-O(24) bond length is 1.27 Å. The C(1)-O(4) bond length is 1.31 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(2), one O(26), and one O(6) atom. The C(2)-O(2) bond length is 1.30 Å. The C(2)-O(26) bond length is 1.26 Å. The C(2)-O(6) bond length is 1.31 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(23), one O(28), and one O(3) atom. The C(3)-O(23) bond length is 1.32 Å. The C(3)-O(28) bond length is 1.30 Å. The C(3)-O(3) bond length is 1.25 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(27), and one O(5) atom. The C(4)-O(25) bond length is 1.30 Å. The C(4)-O(27) bond length is 1.31 Å. The C(4)-O(5) bond length is 1.27 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-44°. The P(1)-O(11) bond length is 1.54 Å. The P(1)-O(16) bond length is 1.55 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(14), one O(17), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 33-44°. The P(2)-O(10) bond length is 1.55 Å. The P(2)-O(14) bond length is 1.56 Å. The P(2)-O(17) bond length is 1.53 Å. The P(2)-O(9) bond length is 1.55 Å. In the third P site, P(3) is bonded to one O(12), one O(15), one O(19), and one O(21) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  a cornercorner with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-46°. The P(3)-O(12) bond length is 1.55 Å. The P(3)-O(15) bond length is 1.56 Å. The P(3)-O(19) bond length is 1.55 Å. The P(3)-O(21) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(13), one O(18), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and  an edgeedge with one Li(5)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-46°. The P(4)-O(13) bond length is 1.53 Å. The P(4)-O(18) bond length is 1.55 Å. The P(4)-O(20) bond length is 1.55 Å. The P(4)-O(22) bond length is 1.57 Å. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(5), one Fe(1), and one C(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(6), one Fe(2), and one C(2) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one C(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(1), 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(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(2) and one C(2) 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(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(2), 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(3) and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Fe(4), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(4), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(6), one Fe(3), and one P(3) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Li(5), one Fe(3), and one P(4) atom. In the twenty-first O site, O(21) is bonded in a distorted T-shaped geometry to one Li(6), one Fe(4), and one P(3) atom. In the twenty-second O site, O(22) is bonded in a distorted trigonal pyramidal geometry to one Li(4), one Li(5), one Fe(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(6), and one C(1) atom. In the twenty-fifth O site, O(25) is bonded in a distorted L-shaped geometry to one Fe(4) and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a bent 120 degrees geometry to one Li(5) and one C(2) atom. In the twenty-seventh O site, O(27) is bonded in a 3-coordinate geometry to one Li(1), one Fe(4), and one C(4) atom. In the twenty-eighth O site, O(28) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one C(3) atom.