The crystal structure described by Fe2(PO4)O crystallizes in the tetragonal I4_1/amd space group. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. P(1) is bonded to four equivalent O(2) atoms to form PO4 tetrahedra that share corners with eight equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.399
_cell_length_b   7.399
_cell_length_c   7.399
_cell_angle_alpha   137.043
_cell_angle_beta   137.043
_cell_angle_gamma   62.371
_symmetry_Int_Tables_number   1
_cell_volume   185.846
_cell_formula_units_Z   2
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  0.875  0.625  0.250  1.0
  Fe  Fe1  1  0.375  0.625  0.250  1.0
  Fe  Fe2  1  0.375  0.125  0.750  1.0
  Fe  Fe3  1  0.375  0.625  0.750  1.0
  P  P4  1  0.000  0.000  0.000  1.0
  P  P5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.250  0.750  0.500  1.0
  O  O7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.695  0.932  0.762  1.0
  O  O9  1  0.068  0.830  0.762  1.0
  O  O10  1  0.068  0.305  0.238  1.0
  O  O11  1  0.055  0.318  0.738  1.0
  O  O12  1  0.170  0.932  0.238  1.0
  O  O13  1  0.682  0.945  0.262  1.0
  O  O14  1  0.682  0.420  0.738  1.0
  O  O15  1  0.580  0.318  0.262  1.0
[/CIF]
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The crystal structure described by Fe2(PO4)O crystallizes in the tetragonal I4_1/amd space group. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 55°. P(1) is bonded to four equivalent O(2) atoms to form PO4 tetrahedra that share corners with eight equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to four equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.399
_cell_length_b   7.399
_cell_length_c   7.399
_cell_angle_alpha   137.043
_cell_angle_beta   137.043
_cell_angle_gamma   62.371
_symmetry_Int_Tables_number   1
_cell_volume   185.846
_cell_formula_units_Z   2
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  0.875  0.625  0.250  1.0
  Fe  Fe1  1  0.375  0.625  0.250  1.0
  Fe  Fe2  1  0.375  0.125  0.750  1.0
  Fe  Fe3  1  0.375  0.625  0.750  1.0
  P  P4  1  0.000  0.000  0.000  1.0
  P  P5  1  0.750  0.250  0.500  1.0
  O  O6  1  0.250  0.750  0.500  1.0
  O  O7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.695  0.932  0.762  1.0
  O  O9  1  0.068  0.830  0.762  1.0
  O  O10  1  0.068  0.305  0.238  1.0
  O  O11  1  0.055  0.318  0.738  1.0
  O  O12  1  0.170  0.932  0.238  1.0
  O  O13  1  0.682  0.945  0.262  1.0
  O  O14  1  0.682  0.420  0.738  1.0
  O  O15  1  0.580  0.318  0.262  1.0
[/CIF]
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