The compound described by Fe7(PO5)4 crystallizes in the triclinic P-1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a faceface with one Fe(4)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-47°. In the second P site, P(2) is bonded to one O(10), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(5), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(5), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe7(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.350
_cell_length_b   7.418
_cell_length_c   7.599
_cell_angle_alpha   90.605
_cell_angle_beta   91.095
_cell_angle_gamma   117.942
_symmetry_Int_Tables_number   1
_cell_volume   365.849
_cell_formula_units_Z   1
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  0.755  0.748  0.744  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.722  0.231  0.224  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.245  0.252  0.256  1.0
  Fe  Fe5  1  0.278  0.769  0.776  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  P  P7  1  0.000  0.744  0.127  1.0
  P  P8  1  0.490  0.757  0.379  1.0
  P  P9  1  0.510  0.243  0.621  1.0
  P  P10  1  1.000  0.256  0.873  1.0
  O  O11  1  1.000  0.741  0.635  1.0
  O  O12  1  0.943  0.059  0.760  1.0
  O  O13  1  0.694  0.301  0.500  1.0
  O  O14  1  0.935  0.562  0.254  1.0
  O  O15  1  0.000  0.259  0.365  1.0
  O  O16  1  0.808  0.696  0.006  1.0
  O  O17  1  0.681  0.795  0.498  1.0
  O  O18  1  0.500  0.284  0.146  1.0
  O  O19  1  0.543  0.946  0.272  1.0
  O  O20  1  0.820  0.223  0.990  1.0
  O  O21  1  0.568  0.428  0.750  1.0
  O  O22  1  0.432  0.572  0.250  1.0
  O  O23  1  0.457  0.054  0.728  1.0
  O  O24  1  0.180  0.777  0.010  1.0
  O  O25  1  0.500  0.716  0.854  1.0
  O  O26  1  0.319  0.205  0.502  1.0
  O  O27  1  0.192  0.304  0.994  1.0
  O  O28  1  0.065  0.438  0.746  1.0
  O  O29  1  0.306  0.699  0.500  1.0
  O  O30  1  0.057  0.941  0.240  1.0
[/CIF]
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The compound described by Fe7(PO5)4 crystallizes in the triclinic P-1 space group. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(2), one O(5), one O(6), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a faceface with one Fe(4)O6 octahedra, and  a faceface with one Fe(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(5)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the third Fe site, Fe(3) is bonded to one O(1), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form distorted FeO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-59°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth Fe site, Fe(5) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-47°. In the second P site, P(2) is bonded to one O(10), one O(3), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one Fe(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-46°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Fe(1), one Fe(2), one Fe(3), and one Fe(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(5), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(5), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Fe(1), one Fe(3), and one Fe(4) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(4), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe7(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.350
_cell_length_b   7.418
_cell_length_c   7.599
_cell_angle_alpha   90.605
_cell_angle_beta   91.095
_cell_angle_gamma   117.942
_symmetry_Int_Tables_number   1
_cell_volume   365.849
_cell_formula_units_Z   1
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  0.755  0.748  0.744  1.0
  Fe  Fe1  1  0.000  0.500  0.500  1.0
  Fe  Fe2  1  0.722  0.231  0.224  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.245  0.252  0.256  1.0
  Fe  Fe5  1  0.278  0.769  0.776  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  P  P7  1  0.000  0.744  0.127  1.0
  P  P8  1  0.490  0.757  0.379  1.0
  P  P9  1  0.510  0.243  0.621  1.0
  P  P10  1  1.000  0.256  0.873  1.0
  O  O11  1  1.000  0.741  0.635  1.0
  O  O12  1  0.943  0.059  0.760  1.0
  O  O13  1  0.694  0.301  0.500  1.0
  O  O14  1  0.935  0.562  0.254  1.0
  O  O15  1  0.000  0.259  0.365  1.0
  O  O16  1  0.808  0.696  0.006  1.0
  O  O17  1  0.681  0.795  0.498  1.0
  O  O18  1  0.500  0.284  0.146  1.0
  O  O19  1  0.543  0.946  0.272  1.0
  O  O20  1  0.820  0.223  0.990  1.0
  O  O21  1  0.568  0.428  0.750  1.0
  O  O22  1  0.432  0.572  0.250  1.0
  O  O23  1  0.457  0.054  0.728  1.0
  O  O24  1  0.180  0.777  0.010  1.0
  O  O25  1  0.500  0.716  0.854  1.0
  O  O26  1  0.319  0.205  0.502  1.0
  O  O27  1  0.192  0.304  0.994  1.0
  O  O28  1  0.065  0.438  0.746  1.0
  O  O29  1  0.306  0.699  0.500  1.0
  O  O30  1  0.057  0.941  0.240  1.0
[/CIF]
.