LiFeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(27), one O(3), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(4), one O(5), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-79°. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(21), one O(22), and one O(24) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(19), one O(2), one O(20), and one O(26) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(17), one O(6), one O(7), and one O(9) 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(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(14), one O(16), one O(2), one O(4), 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  a cornercorner with one Li(2)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(20), one O(22), one O(23), and one O(28) 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  a cornercorner with one Li(2)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(15), one O(19), one O(21), one O(25), and one O(27) 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, and  a cornercorner with one P(4)O4 tetrahedra. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), 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(1), 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(10), one O(13), one O(18), 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-47°. In the second P site, P(2) is bonded to one O(12), one O(15), 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-46°. In the third P site, P(3) is bonded to one O(11), one O(16), one O(19), and one O(20) 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-45°. In the fourth P site, P(4) is bonded to one O(14), one O(17), one O(21), 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, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-45°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(3), 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(4), 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(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(2) and one C(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(3), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(3), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted L-shaped geometry to one Fe(3) and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Li(3) 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(4) 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 an L-shaped geometry to one Fe(3) and one C(3) atom.
LiFeCPO7 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(10), one O(27), one O(3), and one O(9) atom. The Li(1)-O(10) bond length is 2.07 Å. The Li(1)-O(27) bond length is 2.02 Å. The Li(1)-O(3) bond length is 2.04 Å. The Li(1)-O(9) bond length is 2.15 Å. In the second Li site, Li(2) is bonded to one O(11), one O(12), one O(4), one O(5), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-79°. The Li(2)-O(11) bond length is 2.12 Å. The Li(2)-O(12) bond length is 2.19 Å. The Li(2)-O(4) bond length is 2.34 Å. The Li(2)-O(5) bond length is 1.97 Å. The Li(2)-O(9) bond length is 2.30 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(21), one O(22), and one O(24) atom. The Li(3)-O(1) bond length is 2.00 Å. The Li(3)-O(21) bond length is 2.09 Å. The Li(3)-O(22) bond length is 2.05 Å. The Li(3)-O(24) bond length is 2.03 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(19), one O(2), one O(20), and one O(26) atom. The Li(4)-O(19) bond length is 2.15 Å. The Li(4)-O(2) bond length is 2.00 Å. The Li(4)-O(20) bond length is 2.06 Å. The Li(4)-O(26) bond length is 2.06 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(17), one O(6), one O(7), and one O(9) 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(2)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.27 Å. The Fe(1)-O(11) bond length is 1.95 Å. The Fe(1)-O(17) bond length is 1.90 Å. The Fe(1)-O(6) bond length is 2.01 Å. The Fe(1)-O(7) bond length is 1.95 Å. The Fe(1)-O(9) bond length is 2.10 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(14), one O(16), one O(2), one O(4), 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  a cornercorner with one Li(2)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 2.02 Å. The Fe(2)-O(14) bond length is 1.90 Å. The Fe(2)-O(16) bond length is 1.93 Å. The Fe(2)-O(2) bond length is 2.22 Å. The Fe(2)-O(4) bond length is 2.06 Å. The Fe(2)-O(8) bond length is 1.99 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(20), one O(22), one O(23), and one O(28) 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  a cornercorner with one Li(2)O5 trigonal bipyramid. The Fe(3)-O(12) bond length is 1.97 Å. The Fe(3)-O(18) bond length is 1.90 Å. The Fe(3)-O(20) bond length is 2.03 Å. The Fe(3)-O(22) bond length is 2.01 Å. The Fe(3)-O(23) bond length is 2.06 Å. The Fe(3)-O(28) bond length is 2.14 Å. In the fourth Fe site, Fe(4) is bonded to one O(13), one O(15), one O(19), one O(21), one O(25), and one O(27) 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, and  a cornercorner with one P(4)O4 tetrahedra. The Fe(4)-O(13) bond length is 1.93 Å. The Fe(4)-O(15) bond length is 1.91 Å. The Fe(4)-O(19) bond length is 2.02 Å. The Fe(4)-O(21) bond length is 2.03 Å. The Fe(4)-O(25) bond length is 2.08 Å. The Fe(4)-O(27) bond length is 2.24 Å. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(2), one O(24), and one O(4) atom. The C(1)-O(2) bond length is 1.30 Å. The C(1)-O(24) bond length is 1.26 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(1), one O(26), and one O(6) atom. The C(2)-O(1) 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 1.31 Å. The C(3)-O(28) bond length is 1.29 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 1.30 Å. The C(4)-O(5) bond length is 1.26 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(10), one O(13), one O(18), 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-47°. The P(1)-O(10) bond length is 1.56 Å. The P(1)-O(13) bond length is 1.54 Å. The P(1)-O(18) bond length is 1.54 Å. The P(1)-O(9) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(12), one O(15), 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-46°. The P(2)-O(12) bond length is 1.57 Å. The P(2)-O(15) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.54 Å. In the third P site, P(3) is bonded to one O(11), one O(16), one O(19), and one O(20) 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(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 37-45°. The P(3)-O(11) bond length is 1.56 Å. The P(3)-O(16) bond length is 1.54 Å. The P(3)-O(19) bond length is 1.55 Å. The P(3)-O(20) bond length is 1.55 Å. In the fourth P site, P(4) is bonded to one O(14), one O(17), one O(21), 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, and  a cornercorner with one Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-45°. The P(4)-O(14) bond length is 1.54 Å. The P(4)-O(17) bond length is 1.55 Å. The P(4)-O(21) bond length is 1.55 Å. The P(4)-O(22) bond length is 1.55 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(3), 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(4), 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(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(2), and one C(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(2) and one C(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Fe(1) and one C(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Fe(3), and one P(2) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(1) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(4) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Fe(4) and one P(2) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(4), one Fe(4), and one P(3) atom. In the twentieth O site, O(20) is bonded in a 3-coordinate geometry to one Li(4), one Fe(3), and one P(3) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(3), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a distorted T-shaped geometry to one Li(3), one Fe(3), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a distorted L-shaped geometry to one Fe(3) and one C(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 120 degrees geometry to one Li(3) 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(4) 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 an L-shaped geometry to one Fe(3) and one C(3) atom.