Li7Fe3Co(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(8), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(6), one O(7), and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. Co(1) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) 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 Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-43°. In the second P site, P(2) is bonded to one O(4), one O(5), 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, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-44°. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Co(1), and one P(1) atom. In the second O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one P(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Co(1), and one P(2) atom. In the eighth O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one P(2) atom.
Li7Fe3Co(PO4)6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(8), and two equivalent O(2) atoms. The Li(1)-O(3) bond length is 2.16 Å. The Li(1)-O(8) bond length is 2.10 Å. There is one shorter (2.10 Å) and one longer (2.18 Å) Li(1)-O(2) bond length. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(6), one O(7), and two equivalent O(5) atoms. The Li(2)-O(6) bond length is 2.04 Å. The Li(2)-O(7) bond length is 2.05 Å. There is one shorter (2.04 Å) and one longer (2.28 Å) Li(2)-O(5) bond length. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. All Li(3)-O(3) bond lengths are 2.13 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(3) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Fe(1)-O(3) bond lengths are 2.11 Å. All Fe(1)-O(8) bond lengths are 2.00 Å. In the second Fe site, Fe(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Fe(2)-O(2) bond lengths are 2.12 Å. All Fe(2)-O(4) bond lengths are 1.98 Å. In the third Fe site, Fe(3) is bonded to three equivalent O(1) and three equivalent O(7) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Fe(3)-O(1) bond lengths are 1.99 Å. All Fe(3)-O(7) bond lengths are 2.09 Å. Co(1) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form CoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. All Co(1)-O(5) bond lengths are 2.14 Å. All Co(1)-O(6) bond lengths are 2.01 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(6) 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 Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-43°. The P(1)-O(1) bond length is 1.53 Å. The P(1)-O(2) bond length is 1.58 Å. The P(1)-O(3) bond length is 1.57 Å. The P(1)-O(6) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(4), one O(5), 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, and  a cornercorner with one Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-44°. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.54 Å. The P(2)-O(7) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.56 Å. There are eight inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Co(1), and one P(1) atom. In the second O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one P(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the fourth O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Li(1), one Fe(2), and one P(1) atom. In the fifth O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one P(1) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Co(1), and one P(2) atom. In the eighth O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one P(2) atom.