The compound described by 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. is represented by the CIF file [CIF]
data_Fe2PClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.349
_cell_length_b   8.447
_cell_length_c   8.345
_cell_angle_alpha   111.400
_cell_angle_beta   111.418
_cell_angle_gamma   105.221
_symmetry_Int_Tables_number   1
_cell_volume   453.807
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.998  0.499  0.500  1.0
  Fe  Fe1  1  0.000  0.001  0.998  1.0
  Fe  Fe2  1  0.552  0.321  0.247  1.0
  Fe  Fe3  1  0.927  0.179  0.732  1.0
  Fe  Fe4  1  0.273  0.750  0.023  1.0
  Fe  Fe5  1  0.728  0.250  0.978  1.0
  Fe  Fe6  1  0.071  0.823  0.267  1.0
  Fe  Fe7  1  0.445  0.677  0.748  1.0
  P  P8  1  0.778  0.516  0.758  1.0
  P  P9  1  0.758  0.014  0.237  1.0
  P  P10  1  0.223  0.486  0.244  1.0
  P  P11  1  0.242  0.984  0.762  1.0
  Cl  Cl12  1  0.335  0.073  0.267  1.0
  Cl  Cl13  1  0.804  0.571  0.236  1.0
  Cl  Cl14  1  0.194  0.427  0.763  1.0
  Cl  Cl15  1  0.664  0.929  0.732  1.0
  O  O16  1  0.211  0.961  0.562  1.0
  O  O17  1  0.601  0.539  0.750  1.0
  O  O18  1  0.402  0.465  0.258  1.0
  O  O19  1  0.794  0.035  0.437  1.0
  O  O20  1  0.216  0.524  0.439  1.0
  O  O21  1  0.084  0.022  0.803  1.0
  O  O22  1  0.781  0.478  0.562  1.0
  O  O23  1  0.915  0.976  0.192  1.0
  O  O24  1  0.771  0.205  0.236  1.0
  O  O25  1  0.032  0.295  0.066  1.0
  O  O26  1  0.228  0.793  0.764  1.0
  O  O27  1  0.970  0.707  0.935  1.0
  O  O28  1  0.555  0.845  0.066  1.0
  O  O29  1  0.781  0.347  0.792  1.0
  O  O30  1  0.221  0.655  0.210  1.0
  O  O31  1  0.445  0.153  0.934  1.0
[/CIF]
.
The compound described by 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. is represented by the CIF file [CIF]
data_Fe2PClO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.349
_cell_length_b   8.447
_cell_length_c   8.345
_cell_angle_alpha   111.400
_cell_angle_beta   111.418
_cell_angle_gamma   105.221
_symmetry_Int_Tables_number   1
_cell_volume   453.807
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.998  0.499  0.500  1.0
  Fe  Fe1  1  0.000  0.001  0.998  1.0
  Fe  Fe2  1  0.552  0.321  0.247  1.0
  Fe  Fe3  1  0.927  0.179  0.732  1.0
  Fe  Fe4  1  0.273  0.750  0.023  1.0
  Fe  Fe5  1  0.728  0.250  0.978  1.0
  Fe  Fe6  1  0.071  0.823  0.267  1.0
  Fe  Fe7  1  0.445  0.677  0.748  1.0
  P  P8  1  0.778  0.516  0.758  1.0
  P  P9  1  0.758  0.014  0.237  1.0
  P  P10  1  0.223  0.486  0.244  1.0
  P  P11  1  0.242  0.984  0.762  1.0
  Cl  Cl12  1  0.335  0.073  0.267  1.0
  Cl  Cl13  1  0.804  0.571  0.236  1.0
  Cl  Cl14  1  0.194  0.427  0.763  1.0
  Cl  Cl15  1  0.664  0.929  0.732  1.0
  O  O16  1  0.211  0.961  0.562  1.0
  O  O17  1  0.601  0.539  0.750  1.0
  O  O18  1  0.402  0.465  0.258  1.0
  O  O19  1  0.794  0.035  0.437  1.0
  O  O20  1  0.216  0.524  0.439  1.0
  O  O21  1  0.084  0.022  0.803  1.0
  O  O22  1  0.781  0.478  0.562  1.0
  O  O23  1  0.915  0.976  0.192  1.0
  O  O24  1  0.771  0.205  0.236  1.0
  O  O25  1  0.032  0.295  0.066  1.0
  O  O26  1  0.228  0.793  0.764  1.0
  O  O27  1  0.970  0.707  0.935  1.0
  O  O28  1  0.555  0.845  0.066  1.0
  O  O29  1  0.781  0.347  0.792  1.0
  O  O30  1  0.221  0.655  0.210  1.0
  O  O31  1  0.445  0.153  0.934  1.0
[/CIF]
.