FeCoPO4F crystallizes in the monoclinic Cc space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), one O(6), one O(7), and one F(2) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Co(2)O4F2 octahedra,  a cornercorner with one Co(1)O4F2 pentagonal pyramid, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Fe(2)O4F trigonal bipyramids, and  an edgeedge with one Co(1)O4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(6), one O(8), and one F(1) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Co(2)O4F2 octahedra,  a cornercorner with one Co(1)O4F2 pentagonal pyramid, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Fe(1)O4F trigonal bipyramids, and  an edgeedge with one Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 57°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(4), one O(5), one O(7), one F(1), and one F(2) atom to form distorted CoO4F2 pentagonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(1)O4F trigonal bipyramid,  a cornercorner with one Fe(2)O4F trigonal bipyramid, edges with two equivalent Co(2)O4F2 octahedra, and  an edgeedge with one Fe(1)O4F trigonal bipyramid. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(8), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(1)O4F trigonal bipyramid,  a cornercorner with one Fe(2)O4F trigonal bipyramid, edges with two equivalent Co(1)O4F2 pentagonal pyramids, and  an edgeedge with one Fe(2)O4F trigonal bipyramid. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Co(2)O4F2 octahedra, corners with two equivalent Co(1)O4F2 pentagonal pyramids, corners with two equivalent Fe(1)O4F trigonal bipyramids, and corners with two equivalent Fe(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-56°. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Co(2)O4F2 octahedra, corners with two equivalent Co(1)O4F2 pentagonal pyramids, corners with two equivalent Fe(1)O4F trigonal bipyramids, and corners with two equivalent Fe(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-51°. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one Co(2), and one P(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Co(2), and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(2) atom. In the sixth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the eighth O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one Co(2) atom.
FeCoPO4F crystallizes in the monoclinic Cc space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(5), one O(6), one O(7), and one F(2) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Co(2)O4F2 octahedra,  a cornercorner with one Co(1)O4F2 pentagonal pyramid, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Fe(2)O4F trigonal bipyramids, and  an edgeedge with one Co(1)O4F2 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. The Fe(1)-O(1) bond length is 2.14 Å. The Fe(1)-O(5) bond length is 2.05 Å. The Fe(1)-O(6) bond length is 2.09 Å. The Fe(1)-O(7) bond length is 2.05 Å. The Fe(1)-F(2) bond length is 2.02 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(6), one O(8), and one F(1) atom to form FeO4F trigonal bipyramids that share  a cornercorner with one Co(2)O4F2 octahedra,  a cornercorner with one Co(1)O4F2 pentagonal pyramid, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent Fe(1)O4F trigonal bipyramids, and  an edgeedge with one Co(2)O4F2 octahedra. The corner-sharing octahedral tilt angles are 57°. The Fe(2)-O(1) bond length is 2.08 Å. The Fe(2)-O(3) bond length is 2.13 Å. The Fe(2)-O(6) bond length is 2.14 Å. The Fe(2)-O(8) bond length is 2.12 Å. The Fe(2)-F(1) bond length is 2.02 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(2), one O(4), one O(5), one O(7), one F(1), and one F(2) atom to form distorted CoO4F2 pentagonal pyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(1)O4F trigonal bipyramid,  a cornercorner with one Fe(2)O4F trigonal bipyramid, edges with two equivalent Co(2)O4F2 octahedra, and  an edgeedge with one Fe(1)O4F trigonal bipyramid. The Co(1)-O(2) bond length is 2.12 Å. The Co(1)-O(4) bond length is 2.11 Å. The Co(1)-O(5) bond length is 2.16 Å. The Co(1)-O(7) bond length is 2.18 Å. The Co(1)-F(1) bond length is 2.11 Å. The Co(1)-F(2) bond length is 2.32 Å. In the second Co site, Co(2) is bonded to one O(2), one O(3), one O(4), one O(8), one F(1), and one F(2) atom to form CoO4F2 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Fe(1)O4F trigonal bipyramid,  a cornercorner with one Fe(2)O4F trigonal bipyramid, edges with two equivalent Co(1)O4F2 pentagonal pyramids, and  an edgeedge with one Fe(2)O4F trigonal bipyramid. The Co(2)-O(2) bond length is 2.10 Å. The Co(2)-O(3) bond length is 2.07 Å. The Co(2)-O(4) bond length is 2.10 Å. The Co(2)-O(8) bond length is 2.15 Å. The Co(2)-F(1) bond length is 2.15 Å. The Co(2)-F(2) bond length is 2.13 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Co(2)O4F2 octahedra, corners with two equivalent Co(1)O4F2 pentagonal pyramids, corners with two equivalent Fe(1)O4F trigonal bipyramids, and corners with two equivalent Fe(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-56°. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(5) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.57 Å. The P(1)-O(8) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(1), one O(3), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Co(2)O4F2 octahedra, corners with two equivalent Co(1)O4F2 pentagonal pyramids, corners with two equivalent Fe(1)O4F trigonal bipyramids, and corners with two equivalent Fe(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 44-51°. The P(2)-O(1) bond length is 1.57 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.55 Å. The P(2)-O(7) bond length is 1.55 Å. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(2), one Co(2), and one P(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(2) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Co(2), and one P(2) atom. In the fifth O site, O(4) is bonded in a distorted trigonal planar geometry to one Co(1), one Co(2), and one P(2) atom. In the sixth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one P(1) atom. In the seventh O site, O(6) is bonded in a trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the eighth O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one P(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Co(1), and one Co(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Co(1), and one Co(2) atom.