Fe2(PO4)Cl crystallizes in the monoclinic C2 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(6), one Cl(1), and one Cl(2) atom to form distorted FeCl2O4 octahedra that share  a cornercorner with one Fe(2)Cl2O4 octahedra,  a cornercorner with one Fe(5)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(3)Cl2O4 octahedra,  an edgeedge with one Fe(4)Cl2O4 octahedra,  a faceface with one Fe(2)Cl2O4 octahedra, and  a faceface with one Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 79-80°. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), one O(8), one Cl(1), and one Cl(2) atom to form distorted FeCl2O4 octahedra that share  a cornercorner with one Fe(1)Cl2O4 octahedra,  a cornercorner with one Fe(3)Cl2O4 octahedra, corners with two equivalent Fe(5)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)Cl2O4 octahedra, and  a faceface with one Fe(4)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 7-80°. In the third Fe site, Fe(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(2)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Fe(1)Cl2O4 octahedra, and faces with two equivalent Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 71°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(5), two equivalent O(8), and two equivalent Cl(2) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(5)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Fe(1)Cl2O4 octahedra, and faces with two equivalent Fe(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 71°. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(3), one O(6), one O(7), one Cl(1), and one Cl(2) atom to form distorted FeCl2O4 octahedra that share  a cornercorner with one Fe(1)Cl2O4 octahedra,  a cornercorner with one Fe(4)Cl2O4 octahedra, corners with two equivalent Fe(2)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)Cl2O4 octahedra, and  a faceface with one Fe(3)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 7-79°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)Cl2O4 octahedra,  a cornercorner with one Fe(4)Cl2O4 octahedra, corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent Fe(2)Cl2O4 octahedra, and corners with two equivalent Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 27-58°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)Cl2O4 octahedra,  a cornercorner with one Fe(4)Cl2O4 octahedra, corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent Fe(2)Cl2O4 octahedra, and corners with two equivalent Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 27-57°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(5), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Fe(4), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(3), one Fe(5), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one P(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom.
Fe2(PO4)Cl crystallizes in the monoclinic C2 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(6), one Cl(1), and one Cl(2) atom to form distorted FeCl2O4 octahedra that share  a cornercorner with one Fe(2)Cl2O4 octahedra,  a cornercorner with one Fe(5)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(3)Cl2O4 octahedra,  an edgeedge with one Fe(4)Cl2O4 octahedra,  a faceface with one Fe(2)Cl2O4 octahedra, and  a faceface with one Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 79-80°. The Fe(1)-O(3) bond length is 2.04 Å. The Fe(1)-O(4) bond length is 2.04 Å. The Fe(1)-O(5) bond length is 2.26 Å. The Fe(1)-O(6) bond length is 2.27 Å. The Fe(1)-Cl(1) bond length is 2.60 Å. The Fe(1)-Cl(2) bond length is 2.60 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), one O(8), one Cl(1), and one Cl(2) atom to form distorted FeCl2O4 octahedra that share  a cornercorner with one Fe(1)Cl2O4 octahedra,  a cornercorner with one Fe(3)Cl2O4 octahedra, corners with two equivalent Fe(5)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)Cl2O4 octahedra, and  a faceface with one Fe(4)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 7-80°. The Fe(2)-O(2) bond length is 1.97 Å. The Fe(2)-O(4) bond length is 2.19 Å. The Fe(2)-O(5) bond length is 2.30 Å. The Fe(2)-O(8) bond length is 2.14 Å. The Fe(2)-Cl(1) bond length is 2.49 Å. The Fe(2)-Cl(2) bond length is 2.62 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent Cl(1) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(2)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Fe(1)Cl2O4 octahedra, and faces with two equivalent Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 71°. Both Fe(3)-O(6) bond lengths are 2.24 Å. Both Fe(3)-O(7) bond lengths are 2.12 Å. Both Fe(3)-Cl(1) bond lengths are 2.50 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(5), two equivalent O(8), and two equivalent Cl(2) atoms to form distorted FeCl2O4 octahedra that share corners with two equivalent Fe(5)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, edges with two equivalent Fe(1)Cl2O4 octahedra, and faces with two equivalent Fe(2)Cl2O4 octahedra. The corner-sharing octahedral tilt angles are 71°. Both Fe(4)-O(5) bond lengths are 2.24 Å. Both Fe(4)-O(8) bond lengths are 2.13 Å. Both Fe(4)-Cl(2) bond lengths are 2.50 Å. In the fifth Fe site, Fe(5) is bonded to one O(1), one O(3), one O(6), one O(7), one Cl(1), and one Cl(2) atom to form distorted FeCl2O4 octahedra that share  a cornercorner with one Fe(1)Cl2O4 octahedra,  a cornercorner with one Fe(4)Cl2O4 octahedra, corners with two equivalent Fe(2)Cl2O4 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)Cl2O4 octahedra, and  a faceface with one Fe(3)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 7-79°. The Fe(5)-O(1) bond length is 1.97 Å. The Fe(5)-O(3) bond length is 2.16 Å. The Fe(5)-O(6) bond length is 2.29 Å. The Fe(5)-O(7) bond length is 2.16 Å. The Fe(5)-Cl(1) bond length is 2.62 Å. The Fe(5)-Cl(2) bond length is 2.50 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(4), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)Cl2O4 octahedra,  a cornercorner with one Fe(4)Cl2O4 octahedra, corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent Fe(2)Cl2O4 octahedra, and corners with two equivalent Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 27-58°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(4) bond length is 1.56 Å. The P(1)-O(6) bond length is 1.59 Å. The P(1)-O(8) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(2), one O(3), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)Cl2O4 octahedra,  a cornercorner with one Fe(4)Cl2O4 octahedra, corners with two equivalent Fe(1)Cl2O4 octahedra, corners with two equivalent Fe(2)Cl2O4 octahedra, and corners with two equivalent Fe(5)Cl2O4 octahedra. The corner-sharing octahedral tilt angles range from 27-57°. The P(2)-O(2) bond length is 1.51 Å. The P(2)-O(3) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.59 Å. The P(2)-O(7) bond length is 1.55 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(5) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(5), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Fe(4), and one P(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(3), one Fe(5), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(5), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(4), and one P(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Fe(5) atom.