The material described by FePO4 crystallizes in the monoclinic Pc space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra and  an edgeedge with one P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and  an edgeedge with one Fe(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_FePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   7.961
_cell_length_c   8.773
_cell_angle_alpha   75.718
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.984
_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  0.857  0.027  0.066  1.0
  Fe  Fe1  1  0.318  0.514  0.276  1.0
  Fe  Fe2  1  0.143  0.027  0.566  1.0
  Fe  Fe3  1  0.682  0.514  0.776  1.0
  P  P4  1  0.664  0.749  0.023  1.0
  P  P5  1  0.815  0.258  0.318  1.0
  P  P6  1  0.336  0.749  0.523  1.0
  P  P7  1  0.185  0.258  0.818  1.0
  O  O8  1  0.166  0.116  0.975  1.0
  O  O9  1  0.403  0.680  0.088  1.0
  O  O10  1  0.730  0.178  0.183  1.0
  O  O11  1  0.842  0.777  0.158  1.0
  O  O12  1  0.080  0.338  0.279  1.0
  O  O13  1  0.625  0.397  0.338  1.0
  O  O14  1  0.834  0.116  0.475  1.0
  O  O15  1  0.220  0.622  0.435  1.0
  O  O16  1  0.350  0.939  0.417  1.0
  O  O17  1  0.597  0.680  0.588  1.0
  O  O18  1  0.270  0.178  0.683  1.0
  O  O19  1  0.158  0.777  0.658  1.0
  O  O20  1  0.920  0.338  0.779  1.0
  O  O21  1  0.375  0.397  0.838  1.0
  O  O22  1  0.780  0.622  0.935  1.0
  O  O23  1  0.650  0.939  0.917  1.0
[/CIF]
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The material described by FePO4 crystallizes in the monoclinic Pc space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra and  an edgeedge with one P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and  an edgeedge with one Fe(1)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fourth O site, O(4) is bonded in an L-shaped geometry to one Fe(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the eighth O site, O(8) is bonded in an L-shaped geometry to one Fe(1) and one P(1) atom. is represented by the CIF card [CIF]
data_FePO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.333
_cell_length_b   7.961
_cell_length_c   8.773
_cell_angle_alpha   75.718
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   360.984
_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  0.857  0.027  0.066  1.0
  Fe  Fe1  1  0.318  0.514  0.276  1.0
  Fe  Fe2  1  0.143  0.027  0.566  1.0
  Fe  Fe3  1  0.682  0.514  0.776  1.0
  P  P4  1  0.664  0.749  0.023  1.0
  P  P5  1  0.815  0.258  0.318  1.0
  P  P6  1  0.336  0.749  0.523  1.0
  P  P7  1  0.185  0.258  0.818  1.0
  O  O8  1  0.166  0.116  0.975  1.0
  O  O9  1  0.403  0.680  0.088  1.0
  O  O10  1  0.730  0.178  0.183  1.0
  O  O11  1  0.842  0.777  0.158  1.0
  O  O12  1  0.080  0.338  0.279  1.0
  O  O13  1  0.625  0.397  0.338  1.0
  O  O14  1  0.834  0.116  0.475  1.0
  O  O15  1  0.220  0.622  0.435  1.0
  O  O16  1  0.350  0.939  0.417  1.0
  O  O17  1  0.597  0.680  0.588  1.0
  O  O18  1  0.270  0.178  0.683  1.0
  O  O19  1  0.158  0.777  0.658  1.0
  O  O20  1  0.920  0.338  0.779  1.0
  O  O21  1  0.375  0.397  0.838  1.0
  O  O22  1  0.780  0.622  0.935  1.0
  O  O23  1  0.650  0.939  0.917  1.0
[/CIF]
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