The compound described by FePO4 crystallizes in the orthorhombic Cmcm 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 six equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. is represented by the CIF file [CIF]
data_FePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.761
_cell_length_b   4.761
_cell_length_c   6.450
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.721
_symmetry_Int_Tables_number   1
_cell_volume   134.840
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.347  0.653  0.250  1.0
  P  P3  1  0.653  0.347  0.750  1.0
  O  O4  1  0.240  0.760  0.053  1.0
  O  O5  1  0.706  0.780  0.250  1.0
  O  O6  1  0.220  0.294  0.250  1.0
  O  O7  1  0.240  0.760  0.447  1.0
  O  O8  1  0.760  0.240  0.553  1.0
  O  O9  1  0.294  0.220  0.750  1.0
  O  O10  1  0.780  0.706  0.750  1.0
  O  O11  1  0.760  0.240  0.947  1.0
[/CIF]
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The compound described by FePO4 crystallizes in the orthorhombic Cmcm 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 six equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O6 octahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. is represented by the CIF file [CIF]
data_FePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.761
_cell_length_b   4.761
_cell_length_c   6.450
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.721
_symmetry_Int_Tables_number   1
_cell_volume   134.840
_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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.000  0.000  0.500  1.0
  P  P2  1  0.347  0.653  0.250  1.0
  P  P3  1  0.653  0.347  0.750  1.0
  O  O4  1  0.240  0.760  0.053  1.0
  O  O5  1  0.706  0.780  0.250  1.0
  O  O6  1  0.220  0.294  0.250  1.0
  O  O7  1  0.240  0.760  0.447  1.0
  O  O8  1  0.760  0.240  0.553  1.0
  O  O9  1  0.294  0.220  0.750  1.0
  O  O10  1  0.780  0.706  0.750  1.0
  O  O11  1  0.760  0.240  0.947  1.0
[/CIF]
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