The compound described by FePO4 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(6), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(3), one O(4), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(5), 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 three inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with two equivalent Fe(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(10), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Fe(3)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(3), one O(6), and one O(8) 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 twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) 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   5.154
_cell_length_b   5.163
_cell_length_c   11.638
_cell_angle_alpha   89.455
_cell_angle_beta   90.059
_cell_angle_gamma   120.415
_symmetry_Int_Tables_number   1
_cell_volume   267.048
_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  0.531  0.528  0.000  1.0
  Fe  Fe1  1  0.001  0.469  0.666  1.0
  Fe  Fe2  1  0.463  0.000  0.334  1.0
  P  P3  1  0.537  0.540  0.499  1.0
  P  P4  1  0.001  0.460  0.168  1.0
  P  P5  1  0.465  0.002  0.833  1.0
  O  O6  1  0.257  0.409  0.126  1.0
  O  O7  1  0.581  0.844  0.455  1.0
  O  O8  1  0.161  0.753  0.785  1.0
  O  O9  1  0.841  0.598  0.548  1.0
  O  O10  1  0.739  0.153  0.212  1.0
  O  O11  1  0.421  0.263  0.873  1.0
  O  O12  1  0.434  0.314  0.400  1.0
  O  O13  1  0.703  0.111  0.735  1.0
  O  O14  1  0.888  0.571  0.067  1.0
  O  O15  1  0.115  0.689  0.267  1.0
  O  O16  1  0.563  0.883  0.936  1.0
  O  O17  1  0.298  0.413  0.596  1.0
[/CIF]
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The compound described by FePO4 is quartz (alpha)-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(11), one O(6), and one O(9) atom to form FeO4 tetrahedra that share corners with two equivalent P(2)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(3), one O(4), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with two equivalent P(3)O4 tetrahedra. In the third Fe site, Fe(3) is bonded to one O(10), one O(2), one O(5), 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 three inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(2), one O(4), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Fe(2)O4 tetrahedra and corners with two equivalent Fe(3)O4 tetrahedra. In the second P site, P(2) is bonded to one O(1), one O(10), one O(5), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Fe(3)O4 tetrahedra. In the third P site, P(3) is bonded to one O(11), one O(3), one O(6), and one O(8) 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 twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(2) 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   5.154
_cell_length_b   5.163
_cell_length_c   11.638
_cell_angle_alpha   89.455
_cell_angle_beta   90.059
_cell_angle_gamma   120.415
_symmetry_Int_Tables_number   1
_cell_volume   267.048
_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  0.531  0.528  0.000  1.0
  Fe  Fe1  1  0.001  0.469  0.666  1.0
  Fe  Fe2  1  0.463  0.000  0.334  1.0
  P  P3  1  0.537  0.540  0.499  1.0
  P  P4  1  0.001  0.460  0.168  1.0
  P  P5  1  0.465  0.002  0.833  1.0
  O  O6  1  0.257  0.409  0.126  1.0
  O  O7  1  0.581  0.844  0.455  1.0
  O  O8  1  0.161  0.753  0.785  1.0
  O  O9  1  0.841  0.598  0.548  1.0
  O  O10  1  0.739  0.153  0.212  1.0
  O  O11  1  0.421  0.263  0.873  1.0
  O  O12  1  0.434  0.314  0.400  1.0
  O  O13  1  0.703  0.111  0.735  1.0
  O  O14  1  0.888  0.571  0.067  1.0
  O  O15  1  0.115  0.689  0.267  1.0
  O  O16  1  0.563  0.883  0.936  1.0
  O  O17  1  0.298  0.413  0.596  1.0
[/CIF]
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