The compound described by Fe3(PO5)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) 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(2)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 47°. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) 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(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.301
_cell_length_b   7.301
_cell_length_c   5.165
_cell_angle_alpha   70.745
_cell_angle_beta   70.745
_cell_angle_gamma   43.979
_symmetry_Int_Tables_number   1
_cell_volume   178.647
_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  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  P  P3  1  0.887  0.887  0.864  1.0
  P  P4  1  0.113  0.113  0.136  1.0
  O  O5  1  0.172  0.172  0.813  1.0
  O  O6  1  0.186  0.713  0.787  1.0
  O  O7  1  0.713  0.186  0.787  1.0
  O  O8  1  0.201  0.201  0.276  1.0
  O  O9  1  0.828  0.828  0.187  1.0
  O  O10  1  0.814  0.287  0.213  1.0
  O  O11  1  0.287  0.814  0.213  1.0
  O  O12  1  0.799  0.799  0.724  1.0
  O  O13  1  0.642  0.642  0.553  1.0
  O  O14  1  0.358  0.358  0.447  1.0
[/CIF]
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The compound described by Fe3(PO5)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) 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(2)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 47°. In the second Fe site, Fe(2) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-46°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) 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(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe3(PO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.301
_cell_length_b   7.301
_cell_length_c   5.165
_cell_angle_alpha   70.745
_cell_angle_beta   70.745
_cell_angle_gamma   43.979
_symmetry_Int_Tables_number   1
_cell_volume   178.647
_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  0.000  0.500  0.500  1.0
  Fe  Fe1  1  0.500  0.000  0.500  1.0
  Fe  Fe2  1  0.500  0.500  0.500  1.0
  P  P3  1  0.887  0.887  0.864  1.0
  P  P4  1  0.113  0.113  0.136  1.0
  O  O5  1  0.172  0.172  0.813  1.0
  O  O6  1  0.186  0.713  0.787  1.0
  O  O7  1  0.713  0.186  0.787  1.0
  O  O8  1  0.201  0.201  0.276  1.0
  O  O9  1  0.828  0.828  0.187  1.0
  O  O10  1  0.814  0.287  0.213  1.0
  O  O11  1  0.287  0.814  0.213  1.0
  O  O12  1  0.799  0.799  0.724  1.0
  O  O13  1  0.642  0.642  0.553  1.0
  O  O14  1  0.358  0.358  0.447  1.0
[/CIF]
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