Li3FeCO3PO4 crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 square pyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O5 square pyramids, and  a faceface with one Fe(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(7), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(12) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Li(1)O5 square pyramids. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(11), one O(6), two equivalent O(8), and two equivalent O(9) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(11), one O(12), 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(10), and one O(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(6), one O(8), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 39°. In the second P site, P(2) is bonded to one O(5), one O(7), and two equivalent O(9) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 60-70°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Li(1), one Fe(1), and one C(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(1) and one C(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a tetrahedral geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted tetrahedral geometry to two equivalent Li(2), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and one C(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Fe(2), and one C(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Li(3) and one C(1) atom.
Li3FeCO3PO4 crystallizes in the monoclinic Pm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), one O(5), and one O(6) atom to form distorted LiO5 square pyramids that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, edges with two equivalent Li(1)O5 square pyramids, and  a faceface with one Fe(1)O6 octahedra. The Li(1)-O(1) bond length is 2.44 Å. The Li(1)-O(3) bond length is 2.03 Å. The Li(1)-O(4) bond length is 2.09 Å. The Li(1)-O(5) bond length is 2.15 Å. The Li(1)-O(6) bond length is 2.12 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(7), one O(8), and one O(9) atom. The Li(2)-O(10) bond length is 2.36 Å. The Li(2)-O(7) bond length is 1.97 Å. The Li(2)-O(8) bond length is 2.08 Å. The Li(2)-O(9) bond length is 1.99 Å. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(10), one O(11), and one O(12) atom. The Li(3)-O(10) bond length is 2.15 Å. The Li(3)-O(11) bond length is 2.02 Å. The Li(3)-O(12) bond length is 2.07 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Li(1)O5 square pyramids. The Fe(1)-O(1) bond length is 2.29 Å. The Fe(1)-O(2) bond length is 2.29 Å. The Fe(1)-O(5) bond length is 2.24 Å. The Fe(1)-O(7) bond length is 2.30 Å. Both Fe(1)-O(4) bond lengths are 1.99 Å. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(11), one O(6), two equivalent O(8), and two equivalent O(9) atoms. The Fe(2)-O(11) bond length is 2.19 Å. The Fe(2)-O(6) bond length is 2.14 Å. There is one shorter (2.46 Å) and one longer (2.59 Å) Fe(2)-O(8) bond length. Both Fe(2)-O(9) bond lengths are 2.00 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(3) atom. The C(1)-O(11) bond length is 1.33 Å. The C(1)-O(12) bond length is 1.29 Å. The C(1)-O(3) bond length is 1.29 Å. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(2) atom. The C(2)-O(1) bond length is 1.28 Å. The C(2)-O(10) bond length is 1.33 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(6), one O(8), and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 39°. The P(1)-O(6) bond length is 1.56 Å. The P(1)-O(8) bond length is 1.59 Å. Both P(1)-O(4) bond lengths are 1.53 Å. In the second P site, P(2) is bonded to one O(5), one O(7), and two equivalent O(9) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 60-70°. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.56 Å. Both P(2)-O(9) bond lengths are 1.56 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Li(1), one Fe(1), and one C(2) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Fe(1) and one C(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Fe(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a tetrahedral geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted tetrahedral geometry to two equivalent Li(2), one Fe(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Fe(2), and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to two equivalent Li(2), two equivalent Li(3), and one C(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Li(3), one Fe(2), and one C(1) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to two equivalent Li(3) and one C(1) atom.