Co3Fe4(PO4)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(2), one O(5), and two equivalent O(9) atoms to form FeO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Co(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(3), one O(4), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Co(1)O5 trigonal bipyramid. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form CoO5 trigonal bipyramids that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-60°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-59°. In the third P site, P(3) is bonded to one O(5), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Co(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-57°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Co(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Co(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one P(1) atom.
Co3Fe4(PO4)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(2), one O(5), and two equivalent O(9) atoms to form FeO6 octahedra that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Co(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. The Fe(1)-O(11) bond length is 1.89 Å. The Fe(1)-O(12) bond length is 2.10 Å. The Fe(1)-O(2) bond length is 2.06 Å. The Fe(1)-O(5) bond length is 2.05 Å. There is one shorter (2.07 Å) and one longer (2.11 Å) Fe(1)-O(9) bond length. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(3), one O(4), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Co(1)O5 trigonal bipyramid. The Fe(2)-O(1) bond length is 1.95 Å. The Fe(2)-O(10) bond length is 1.92 Å. The Fe(2)-O(3) bond length is 2.11 Å. The Fe(2)-O(4) bond length is 2.01 Å. There is one shorter (2.04 Å) and one longer (2.22 Å) Fe(2)-O(7) bond length. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(12), one O(3), one O(4), one O(5), and one O(8) atom to form CoO5 trigonal bipyramids that share  a cornercorner with one Co(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. The Co(1)-O(12) bond length is 2.04 Å. The Co(1)-O(3) bond length is 2.06 Å. The Co(1)-O(4) bond length is 2.17 Å. The Co(1)-O(5) bond length is 2.05 Å. The Co(1)-O(8) bond length is 2.01 Å. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form CoO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. Both Co(2)-O(2) bond lengths are 2.19 Å. Both Co(2)-O(6) bond lengths are 2.02 Å. Both Co(2)-O(8) bond lengths are 2.26 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(12), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 35-60°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(12) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(4) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(10), one O(11), one O(3), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Co(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-59°. The P(2)-O(10) bond length is 1.53 Å. The P(2)-O(11) bond length is 1.54 Å. The P(2)-O(3) bond length is 1.57 Å. The P(2)-O(8) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(5), one O(6), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Co(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Co(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 23-57°. The P(3)-O(5) bond length is 1.57 Å. The P(3)-O(6) bond length is 1.50 Å. The P(3)-O(7) bond length is 1.57 Å. The P(3)-O(9) bond length is 1.58 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Fe(1), one Co(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Co(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Co(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one P(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Co(2) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one P(3) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one P(1) atom.