Li3FeCO3PO4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent Li(2)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(12), and one O(14) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(1)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and one O(7) atom. In the fifth Li site, Li(5) is bonded to one O(11), one O(13), one O(8), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded to one O(10), one O(12), one O(13), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(5)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(7), and one O(9) atom. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  a cornercorner with one Li(1)O4 trigonal pyramid. In the second P site, P(2) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, and  a cornercorner with one Li(2)O4 trigonal pyramid. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one C(2) atom. In the second O site, O(2) is bonded to one Li(3), one Li(4), one Fe(1), and one C(2) atom to form distorted corner-sharing OLi2FeC trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one C(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Fe(2), and one P(1) atom to form corner-sharing OLi2FeP tetrahedra. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one Fe(1), and one P(2) atom to form corner-sharing OLi2FeP tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(6), 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(5), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(6), and one C(2) atom. In the thirteenth O site, O(13) is bonded to one Li(5), one Li(6), one Fe(2), and one C(1) atom to form distorted corner-sharing OLi2FeC trigonal pyramids. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one C(1) atom.
Li3FeCO3PO4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(1)O4 tetrahedra and corners with two equivalent Li(2)O4 trigonal pyramids. The Li(1)-O(1) bond length is 2.18 Å. The Li(1)-O(14) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.00 Å. The Li(1)-O(4) bond length is 2.04 Å. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(12), and one O(14) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, and corners with two equivalent Li(1)O4 trigonal pyramids. The Li(2)-O(1) bond length is 1.98 Å. The Li(2)-O(10) bond length is 2.04 Å. The Li(2)-O(12) bond length is 2.00 Å. The Li(2)-O(14) bond length is 2.18 Å. In the third Li site, Li(3) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(2)O4 tetrahedra and corners with two equivalent P(1)O4 tetrahedra. The Li(3)-O(2) bond length is 1.98 Å. The Li(3)-O(5) bond length is 2.02 Å. The Li(3)-O(6) bond length is 2.09 Å. The Li(3)-O(7) bond length is 2.07 Å. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(4), one O(6), and one O(7) atom. The Li(4)-O(2) bond length is 2.41 Å. The Li(4)-O(3) bond length is 2.00 Å. The Li(4)-O(4) bond length is 2.13 Å. The Li(4)-O(6) bond length is 2.15 Å. The Li(4)-O(7) bond length is 2.20 Å. In the fifth Li site, Li(5) is bonded to one O(11), one O(13), one O(8), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  an edgeedge with one Li(6)O5 trigonal bipyramid. The Li(5)-O(11) bond length is 2.03 Å. The Li(5)-O(13) bond length is 1.99 Å. The Li(5)-O(8) bond length is 2.07 Å. The Li(5)-O(9) bond length is 2.09 Å. In the sixth Li site, Li(6) is bonded to one O(10), one O(12), one O(13), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and  an edgeedge with one Li(5)O4 tetrahedra. The Li(6)-O(10) bond length is 2.13 Å. The Li(6)-O(12) bond length is 2.01 Å. The Li(6)-O(13) bond length is 2.39 Å. The Li(6)-O(8) bond length is 2.21 Å. The Li(6)-O(9) bond length is 2.15 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(8) atom. The Fe(1)-O(1) bond length is 2.44 Å. The Fe(1)-O(2) bond length is 2.20 Å. The Fe(1)-O(4) bond length is 2.05 Å. The Fe(1)-O(5) bond length is 2.02 Å. The Fe(1)-O(6) bond length is 2.21 Å. The Fe(1)-O(8) bond length is 2.23 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(13), one O(14), one O(7), and one O(9) atom. The Fe(2)-O(10) bond length is 2.05 Å. The Fe(2)-O(11) bond length is 2.02 Å. The Fe(2)-O(13) bond length is 2.20 Å. The Fe(2)-O(14) bond length is 2.44 Å. The Fe(2)-O(7) bond length is 2.23 Å. The Fe(2)-O(9) bond length is 2.21 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(13), one O(14), and one O(3) atom. The C(1)-O(13) bond length is 1.31 Å. The C(1)-O(14) bond length is 1.31 Å. The C(1)-O(3) bond length is 1.28 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(12), and one O(2) atom. The C(2)-O(1) bond length is 1.31 Å. The C(2)-O(12) bond length is 1.28 Å. The C(2)-O(2) bond length is 1.31 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, and  a cornercorner with one Li(1)O4 trigonal pyramid. The P(1)-O(4) bond length is 1.57 Å. The P(1)-O(5) bond length is 1.55 Å. The P(1)-O(7) bond length is 1.57 Å. The P(1)-O(9) bond length is 1.54 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, and  a cornercorner with one Li(2)O4 trigonal pyramid. The P(2)-O(10) bond length is 1.57 Å. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.54 Å. The P(2)-O(8) bond length is 1.57 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one C(2) atom. In the second O site, O(2) is bonded to one Li(3), one Li(4), one Fe(1), and one C(2) atom to form distorted corner-sharing OLi2FeC trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), and one C(1) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one Fe(1), and one P(2) atom. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Fe(2), and one P(1) atom to form corner-sharing OLi2FeP tetrahedra. In the eighth O site, O(8) is bonded to one Li(5), one Li(6), one Fe(1), and one P(2) atom to form corner-sharing OLi2FeP tetrahedra. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Fe(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(6), 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(5), one Fe(2), and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(6), and one C(2) atom. In the thirteenth O site, O(13) is bonded to one Li(5), one Li(6), one Fe(2), and one C(1) atom to form distorted corner-sharing OLi2FeC trigonal pyramids. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one C(1) atom.