Li3FeCO3PO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. C(1) is bonded in a trigonal planar geometry to one O(4), one O(6), and one O(7) atom. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O5 trigonal bipyramids and corners with four equivalent Fe(1)O5 trigonal bipyramids. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one C(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one C(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one C(1) atom.
Li3FeCO3PO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(4), and one O(6) atom. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-O(3) bond length is 2.12 Å. The Li(1)-O(4) bond length is 2.01 Å. The Li(1)-O(6) bond length is 1.97 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), one O(5), and one O(7) atom. The Li(2)-O(1) bond length is 2.02 Å. The Li(2)-O(2) bond length is 2.47 Å. The Li(2)-O(4) bond length is 2.03 Å. The Li(2)-O(5) bond length is 1.95 Å. The Li(2)-O(7) bond length is 2.31 Å. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form LiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(3)-O(2) bond length is 2.16 Å. The Li(3)-O(3) bond length is 2.13 Å. The Li(3)-O(4) bond length is 2.11 Å. The Li(3)-O(6) bond length is 2.24 Å. The Li(3)-O(7) bond length is 2.12 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share corners with four equivalent P(1)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.09 Å. The Fe(1)-O(2) bond length is 2.10 Å. The Fe(1)-O(3) bond length is 2.05 Å. The Fe(1)-O(5) bond length is 2.08 Å. The Fe(1)-O(7) bond length is 2.14 Å. C(1) is bonded in a trigonal planar geometry to one O(4), one O(6), and one O(7) atom. The C(1)-O(4) bond length is 1.31 Å. The C(1)-O(6) bond length is 1.29 Å. The C(1)-O(7) bond length is 1.31 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(3)O5 trigonal bipyramids and corners with four equivalent Fe(1)O5 trigonal bipyramids. The P(1)-O(1) bond length is 1.57 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(5) bond length is 1.54 Å. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one C(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one C(1) atom. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one C(1) atom.