The compound described by FePO4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one 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   5.049
_cell_length_b   5.049
_cell_length_c   11.272
_cell_angle_alpha   89.998
_cell_angle_beta   90.002
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   248.881
_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  0.542  0.542  0.000  1.0
  Fe  Fe1  1  0.000  0.458  0.667  1.0
  Fe  Fe2  1  0.458  0.000  0.333  1.0
  P  P3  1  0.543  0.543  0.500  1.0
  P  P4  1  1.000  0.457  0.167  1.0
  P  P5  1  0.457  1.000  0.833  1.0
  O  O6  1  0.263  0.411  0.125  1.0
  O  O7  1  0.589  0.852  0.459  1.0
  O  O8  1  0.148  0.737  0.792  1.0
  O  O9  1  0.852  0.589  0.541  1.0
  O  O10  1  0.737  0.148  0.208  1.0
  O  O11  1  0.411  0.263  0.875  1.0
  O  O12  1  0.416  0.317  0.396  1.0
  O  O13  1  0.683  0.099  0.730  1.0
  O  O14  1  0.901  0.584  0.063  1.0
  O  O15  1  0.099  0.683  0.270  1.0
  O  O16  1  0.584  0.901  0.937  1.0
  O  O17  1  0.317  0.416  0.604  1.0
[/CIF]
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The compound described by FePO4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form FeO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to one 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   5.049
_cell_length_b   5.049
_cell_length_c   11.272
_cell_angle_alpha   89.998
_cell_angle_beta   90.002
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   248.881
_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  0.542  0.542  0.000  1.0
  Fe  Fe1  1  0.000  0.458  0.667  1.0
  Fe  Fe2  1  0.458  0.000  0.333  1.0
  P  P3  1  0.543  0.543  0.500  1.0
  P  P4  1  1.000  0.457  0.167  1.0
  P  P5  1  0.457  1.000  0.833  1.0
  O  O6  1  0.263  0.411  0.125  1.0
  O  O7  1  0.589  0.852  0.459  1.0
  O  O8  1  0.148  0.737  0.792  1.0
  O  O9  1  0.852  0.589  0.541  1.0
  O  O10  1  0.737  0.148  0.208  1.0
  O  O11  1  0.411  0.263  0.875  1.0
  O  O12  1  0.416  0.317  0.396  1.0
  O  O13  1  0.683  0.099  0.730  1.0
  O  O14  1  0.901  0.584  0.063  1.0
  O  O15  1  0.099  0.683  0.270  1.0
  O  O16  1  0.584  0.901  0.937  1.0
  O  O17  1  0.317  0.416  0.604  1.0
[/CIF]
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