The compound described by FePO4 is Keatite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), 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. In the second P site, P(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) 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 a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees 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   5.376
_cell_length_b   5.375
_cell_length_c   11.988
_cell_angle_alpha   90.224
_cell_angle_beta   89.776
_cell_angle_gamma   120.449
_symmetry_Int_Tables_number   1
_cell_volume   298.611
_cell_formula_units_Z   3
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  1.000  0.501  0.832  1.0
  Fe  Fe1  1  0.497  0.497  0.167  1.0
  Fe  Fe2  1  0.501  1.000  0.502  1.0
  P  P3  1  0.998  0.501  0.336  1.0
  P  P4  1  0.501  0.501  0.667  1.0
  P  P5  1  0.501  0.998  0.998  1.0
  O  O6  1  0.572  0.808  0.070  1.0
  O  O7  1  0.186  0.767  0.410  1.0
  O  O8  1  0.235  0.423  0.740  1.0
  O  O9  1  0.765  0.579  0.740  1.0
  O  O10  1  0.422  0.235  0.593  1.0
  O  O11  1  0.425  0.191  0.069  1.0
  O  O12  1  0.579  0.765  0.593  1.0
  O  O13  1  0.808  0.572  0.263  1.0
  O  O14  1  0.767  0.186  0.924  1.0
  O  O15  1  0.234  0.817  0.923  1.0
  O  O16  1  0.191  0.426  0.264  1.0
  O  O17  1  0.817  0.234  0.410  1.0
[/CIF]
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The compound described by FePO4 is Keatite-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(3), one O(4), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and two equivalent O(5) atoms to form FeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), 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. In the second P site, P(2) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) 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 a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees 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   5.376
_cell_length_b   5.375
_cell_length_c   11.988
_cell_angle_alpha   90.224
_cell_angle_beta   89.776
_cell_angle_gamma   120.449
_symmetry_Int_Tables_number   1
_cell_volume   298.611
_cell_formula_units_Z   3
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  1.000  0.501  0.832  1.0
  Fe  Fe1  1  0.497  0.497  0.167  1.0
  Fe  Fe2  1  0.501  1.000  0.502  1.0
  P  P3  1  0.998  0.501  0.336  1.0
  P  P4  1  0.501  0.501  0.667  1.0
  P  P5  1  0.501  0.998  0.998  1.0
  O  O6  1  0.572  0.808  0.070  1.0
  O  O7  1  0.186  0.767  0.410  1.0
  O  O8  1  0.235  0.423  0.740  1.0
  O  O9  1  0.765  0.579  0.740  1.0
  O  O10  1  0.422  0.235  0.593  1.0
  O  O11  1  0.425  0.191  0.069  1.0
  O  O12  1  0.579  0.765  0.593  1.0
  O  O13  1  0.808  0.572  0.263  1.0
  O  O14  1  0.767  0.186  0.924  1.0
  O  O15  1  0.234  0.817  0.923  1.0
  O  O16  1  0.191  0.426  0.264  1.0
  O  O17  1  0.817  0.234  0.410  1.0
[/CIF]
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