Li3FeCO3PO4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(28), 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(26), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(2), and one O(4) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form LiO5 trigonal bipyramids that share  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(4)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 are 64°. 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(8) atom to form distorted LiO5 trigonal bipyramids that share  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(4)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 are 65°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(17), one O(3), one O(6), and one O(9) atom. In the seventh Li site, Li(7) is bonded to one O(15), one O(16), one O(21), one O(23), and one O(24) 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(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-88°. In the eighth Li site, Li(8) is bonded to one O(15), one O(16), one O(22), one O(23), and one O(24) 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(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 68-88°. In the ninth Li site, Li(9) is bonded to one O(17), one O(18), one O(20), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 90°. In the tenth Li site, Li(10) is bonded to one O(17), one O(18), one O(19), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 90°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(24), and one O(3) atom. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one O(1), one O(21), one O(22), one O(27), and one O(6) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), and one O(9) atom. In the second Fe site, Fe(2) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(19), one O(20), one O(23), and one O(26) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. 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(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, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)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(27), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(28), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  a cornercorner with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-63°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-63°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-63°. In the fourth P site, P(4) is bonded to one O(13), one O(17), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-48°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(12), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(1), and one C(3) atom to form OLi2FeC tetrahedra that share  a cornercorner with one O(8)Li2FeP trigonal pyramid and  an edgeedge with one O(12)LiFe2P tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(11), one Li(6), one Fe(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), 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(4) atom to form a mixture of distorted edge and corner-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(12), one Li(4), one Li(5), one Li(6), 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(4), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one Fe(2), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(2)Li2FeC tetrahedra,  a cornercorner with one O(14)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(12)LiFe2P tetrahedra, and  an edgeedge with one O(13)Li2FeP trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(6), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Fe(1), one Fe(3), and one P(1) atom to form distorted OLiFe2P tetrahedra that share  a cornercorner with one O(18)Li2FeP trigonal pyramid,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(8)Li2FeP trigonal pyramid, and  an edgeedge with one O(2)Li2FeC tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Fe(2), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra, corners with two equivalent O(14)Li2FeP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, and  an edgeedge with one O(8)Li2FeP trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Fe(4), and one P(2) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(18)Li2FeP trigonal pyramid,  a cornercorner with one O(8)Li2FeP trigonal pyramid, corners with two equivalent O(13)Li2FeP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(7), one Li(8), one Fe(2), and one P(3) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(13)Li2FeP trigonal pyramid,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(8)Li2FeP trigonal pyramid, and  an edgeedge with one O(24)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(7), one Li(8), one Fe(4), and one P(1) atom. In the seventeenth O site, O(17) is bonded to one Li(10), one Li(6), one Li(9), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(13)Li2FeP trigonal pyramid,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid, corners with two equivalent O(18)Li2FeP trigonal pyramids, and  an edgeedge with one O(27)Li3C tetrahedra. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Fe(3), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(14)Li2FeP tetrahedra,  a cornercorner with one O(12)LiFe2P tetrahedra, corners with two equivalent O(27)Li3C tetrahedra, corners with two equivalent O(17)Li3P tetrahedra,  an edgeedge with one O(19)Li2FeP trigonal pyramid, and  an edgeedge with one O(20)Li2FeP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(10), one Li(11), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra,  a cornercorner with one O(12)LiFe2P tetrahedra,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  an edgeedge with one O(18)Li2FeP trigonal pyramid, and  an edgeedge with one O(20)Li2FeP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(9), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra,  a cornercorner with one O(12)LiFe2P tetrahedra,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  an edgeedge with one O(18)Li2FeP trigonal pyramid, and  an edgeedge with one O(19)Li2FeP trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(12), one Li(7), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(12), one Li(8), one Fe(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Li(7), one Li(8), one Fe(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Li(11), one Li(7), one Li(8), and one C(1) atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-fifth O site, O(25) is bonded in a 1-coordinate geometry to one Li(10), one Li(9), one Fe(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded to one Li(10), one Li(12), one Li(9), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid, corners with two equivalent O(18)Li2FeP trigonal pyramids, and  an edgeedge with one O(17)Li3P tetrahedra. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(4), and one C(4) atom.
Li3FeCO3PO4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(28), one O(7), and one O(8) atom. The Li(1)-O(2) bond length is 2.05 Å. The Li(1)-O(28) bond length is 1.92 Å. The Li(1)-O(7) bond length is 2.23 Å. The Li(1)-O(8) bond length is 2.17 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(26), one O(5), and one O(9) atom. The Li(2)-O(10) bond length is 2.19 Å. The Li(2)-O(26) bond length is 1.95 Å. The Li(2)-O(5) bond length is 2.00 Å. The Li(2)-O(9) bond length is 2.33 Å. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(2), and one O(4) atom. The Li(3)-O(10) bond length is 1.99 Å. The Li(3)-O(11) bond length is 2.05 Å. The Li(3)-O(12) bond length is 2.30 Å. The Li(3)-O(2) bond length is 2.21 Å. The Li(3)-O(4) bond length is 2.51 Å. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form LiO5 trigonal bipyramids that share  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(4)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 are 64°. The Li(4)-O(13) bond length is 2.17 Å. The Li(4)-O(14) bond length is 2.13 Å. The Li(4)-O(5) bond length is 2.09 Å. The Li(4)-O(6) bond length is 2.26 Å. The Li(4)-O(7) bond length is 2.25 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(8) atom to form distorted LiO5 trigonal bipyramids that share  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(4)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 are 65°. The Li(5)-O(13) bond length is 2.14 Å. The Li(5)-O(14) bond length is 2.19 Å. The Li(5)-O(5) bond length is 2.07 Å. The Li(5)-O(6) bond length is 2.32 Å. The Li(5)-O(8) bond length is 2.32 Å. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(17), one O(3), one O(6), and one O(9) atom. The Li(6)-O(10) bond length is 2.00 Å. The Li(6)-O(11) bond length is 2.29 Å. The Li(6)-O(17) bond length is 2.06 Å. The Li(6)-O(3) bond length is 2.46 Å. The Li(6)-O(6) bond length is 2.16 Å. The Li(6)-O(9) bond length is 2.10 Å. In the seventh Li site, Li(7) is bonded to one O(15), one O(16), one O(21), one O(23), and one O(24) 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(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 66-88°. The Li(7)-O(15) bond length is 2.15 Å. The Li(7)-O(16) bond length is 2.15 Å. The Li(7)-O(21) bond length is 2.08 Å. The Li(7)-O(23) bond length is 2.41 Å. The Li(7)-O(24) bond length is 2.13 Å. In the eighth Li site, Li(8) is bonded to one O(15), one O(16), one O(22), one O(23), and one O(24) 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(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(4)O6 octahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 68-88°. The Li(8)-O(15) bond length is 2.17 Å. The Li(8)-O(16) bond length is 2.18 Å. The Li(8)-O(22) bond length is 2.07 Å. The Li(8)-O(23) bond length is 2.39 Å. The Li(8)-O(24) bond length is 2.14 Å. In the ninth Li site, Li(9) is bonded to one O(17), one O(18), one O(20), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 90°. The Li(9)-O(17) bond length is 2.08 Å. The Li(9)-O(18) bond length is 2.16 Å. The Li(9)-O(20) bond length is 2.18 Å. The Li(9)-O(25) bond length is 2.41 Å. The Li(9)-O(27) bond length is 2.06 Å. In the tenth Li site, Li(10) is bonded to one O(17), one O(18), one O(19), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 90°. The Li(10)-O(17) bond length is 2.10 Å. The Li(10)-O(18) bond length is 2.22 Å. The Li(10)-O(19) bond length is 2.17 Å. The Li(10)-O(25) bond length is 2.40 Å. The Li(10)-O(27) bond length is 2.07 Å. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(24), and one O(3) atom. The Li(11)-O(19) bond length is 2.18 Å. The Li(11)-O(20) bond length is 2.15 Å. The Li(11)-O(24) bond length is 2.03 Å. The Li(11)-O(3) bond length is 1.91 Å. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one O(1), one O(21), one O(22), one O(27), and one O(6) atom. The Li(12)-O(1) bond length is 1.95 Å. The Li(12)-O(21) bond length is 2.29 Å. The Li(12)-O(22) bond length is 2.31 Å. The Li(12)-O(27) bond length is 2.01 Å. The Li(12)-O(6) bond length is 2.54 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), and one O(9) atom. The Fe(1)-O(11) bond length is 2.13 Å. The Fe(1)-O(12) bond length is 2.37 Å. The Fe(1)-O(2) bond length is 2.14 Å. The Fe(1)-O(3) bond length is 2.67 Å. The Fe(1)-O(4) bond length is 2.12 Å. The Fe(1)-O(9) bond length is 2.04 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(8) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. The Fe(2)-O(1) bond length is 2.33 Å. The Fe(2)-O(13) bond length is 2.14 Å. The Fe(2)-O(15) bond length is 2.16 Å. The Fe(2)-O(4) bond length is 2.23 Å. The Fe(2)-O(7) bond length is 2.04 Å. The Fe(2)-O(8) bond length is 2.04 Å. In the third Fe site, Fe(3) is bonded to one O(12), one O(18), one O(19), one O(20), one O(23), and one O(26) atom to form distorted FeO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. The Fe(3)-O(12) bond length is 2.19 Å. The Fe(3)-O(18) bond length is 2.13 Å. The Fe(3)-O(19) bond length is 2.04 Å. The Fe(3)-O(20) bond length is 2.04 Å. The Fe(3)-O(23) bond length is 2.24 Å. The Fe(3)-O(26) bond length is 2.33 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(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, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)O5 trigonal bipyramid. The Fe(4)-O(14) bond length is 2.16 Å. The Fe(4)-O(16) bond length is 2.21 Å. The Fe(4)-O(21) bond length is 2.04 Å. The Fe(4)-O(22) bond length is 2.04 Å. The Fe(4)-O(25) bond length is 2.21 Å. The Fe(4)-O(28) bond length is 2.32 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 1.29 Å. The C(1)-O(24) bond length is 1.29 Å. The C(1)-O(4) bond length is 1.33 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(6) atom. The C(2)-O(27) bond length is 1.32 Å. The C(2)-O(3) bond length is 1.29 Å. The C(2)-O(6) bond length is 1.30 Å. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(23), and one O(26) atom. The C(3)-O(2) bond length is 1.32 Å. The C(3)-O(23) bond length is 1.30 Å. The C(3)-O(26) bond length is 1.28 Å. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(28), and one O(5) atom. The C(4)-O(25) bond length is 1.30 Å. The C(4)-O(28) bond length is 1.30 Å. The C(4)-O(5) bond length is 1.30 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  a cornercorner with one Li(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 45-63°. The P(1)-O(12) bond length is 1.57 Å. The P(1)-O(16) bond length is 1.54 Å. The P(1)-O(7) bond length is 1.56 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(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-63°. The P(2)-O(10) bond length is 1.54 Å. The P(2)-O(14) bond length is 1.57 Å. The P(2)-O(18) bond length is 1.55 Å. The P(2)-O(9) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-63°. The P(3)-O(11) bond length is 1.54 Å. The P(3)-O(15) bond length is 1.56 Å. The P(3)-O(19) bond length is 1.56 Å. The P(3)-O(20) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(13), one O(17), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-48°. The P(4)-O(13) bond length is 1.55 Å. The P(4)-O(17) bond length is 1.54 Å. The P(4)-O(21) bond length is 1.57 Å. The P(4)-O(22) bond length is 1.56 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(12), one Fe(2), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Fe(1), and one C(3) atom to form OLi2FeC tetrahedra that share  a cornercorner with one O(8)Li2FeP trigonal pyramid and  an edgeedge with one O(12)LiFe2P tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(11), one Li(6), one Fe(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), 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(4) atom to form a mixture of distorted edge and corner-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(12), one Li(4), one Li(5), one Li(6), 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(4), one Fe(2), and one P(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one Fe(2), and one P(1) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(2)Li2FeC tetrahedra,  a cornercorner with one O(14)Li2FeP tetrahedra,  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(12)LiFe2P tetrahedra, and  an edgeedge with one O(13)Li2FeP trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Fe(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(6), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one Fe(1), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Fe(1), one Fe(3), and one P(1) atom to form distorted OLiFe2P tetrahedra that share  a cornercorner with one O(18)Li2FeP trigonal pyramid,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(8)Li2FeP trigonal pyramid, and  an edgeedge with one O(2)Li2FeC tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Fe(2), and one P(4) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra, corners with two equivalent O(14)Li2FeP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, and  an edgeedge with one O(8)Li2FeP trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Fe(4), and one P(2) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(18)Li2FeP trigonal pyramid,  a cornercorner with one O(8)Li2FeP trigonal pyramid, corners with two equivalent O(13)Li2FeP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(7), one Li(8), one Fe(2), and one P(3) atom to form OLi2FeP tetrahedra that share  a cornercorner with one O(13)Li2FeP trigonal pyramid,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  a cornercorner with one O(8)Li2FeP trigonal pyramid, and  an edgeedge with one O(24)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(7), one Li(8), one Fe(4), and one P(1) atom. In the seventeenth O site, O(17) is bonded to one Li(10), one Li(6), one Li(9), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(13)Li2FeP trigonal pyramid,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid, corners with two equivalent O(18)Li2FeP trigonal pyramids, and  an edgeedge with one O(27)Li3C tetrahedra. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Fe(3), and one P(2) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(14)Li2FeP tetrahedra,  a cornercorner with one O(12)LiFe2P tetrahedra, corners with two equivalent O(27)Li3C tetrahedra, corners with two equivalent O(17)Li3P tetrahedra,  an edgeedge with one O(19)Li2FeP trigonal pyramid, and  an edgeedge with one O(20)Li2FeP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(10), one Li(11), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra,  a cornercorner with one O(12)LiFe2P tetrahedra,  a cornercorner with one O(20)Li2FeP trigonal pyramid,  an edgeedge with one O(18)Li2FeP trigonal pyramid, and  an edgeedge with one O(20)Li2FeP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(9), one Fe(3), and one P(3) atom to form distorted OLi2FeP trigonal pyramids that share  a cornercorner with one O(15)Li2FeP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra,  a cornercorner with one O(12)LiFe2P tetrahedra,  a cornercorner with one O(19)Li2FeP trigonal pyramid,  an edgeedge with one O(18)Li2FeP trigonal pyramid, and  an edgeedge with one O(19)Li2FeP trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(12), one Li(7), one Fe(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(12), one Li(8), one Fe(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Li(7), one Li(8), one Fe(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Li(11), one Li(7), one Li(8), and one C(1) atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-fifth O site, O(25) is bonded in a 1-coordinate geometry to one Li(10), one Li(9), one Fe(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded to one Li(10), one Li(12), one Li(9), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(19)Li2FeP trigonal pyramid,  a cornercorner with one O(20)Li2FeP trigonal pyramid, corners with two equivalent O(18)Li2FeP trigonal pyramids, and  an edgeedge with one O(17)Li3P tetrahedra. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Fe(4), and one C(4) atom.