The compound described by Fe3(PO8)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and  an edgeedge with one Fe(2)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. There are five 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(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Fe(1) and one O(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one O(4) atom. is represented by the CIF file [CIF]
data_Fe3(PO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.897
_cell_length_b   7.897
_cell_length_c   4.761
_cell_angle_alpha   75.681
_cell_angle_beta   75.681
_cell_angle_gamma   92.850
_symmetry_Int_Tables_number   1
_cell_volume   276.766
_cell_formula_units_Z   1
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  0.629  0.371  0.000  1.0
  Fe  Fe2  1  0.371  0.629  0.000  1.0
  P  P3  1  0.327  0.327  0.675  1.0
  P  P4  1  0.673  0.673  0.325  1.0
  O  O5  1  0.179  0.179  0.739  1.0
  O  O6  1  0.821  0.821  0.261  1.0
  O  O7  1  0.394  0.394  0.315  1.0
  O  O8  1  0.606  0.606  0.685  1.0
  O  O9  1  0.256  0.479  0.805  1.0
  O  O10  1  0.479  0.256  0.805  1.0
  O  O11  1  0.744  0.521  0.195  1.0
  O  O12  1  0.521  0.744  0.195  1.0
  O  O13  1  0.887  0.182  0.229  1.0
  O  O14  1  0.182  0.887  0.229  1.0
  O  O15  1  0.113  0.818  0.771  1.0
  O  O16  1  0.818  0.113  0.771  1.0
  O  O17  1  0.162  0.717  0.276  1.0
  O  O18  1  0.717  0.162  0.276  1.0
  O  O19  1  0.838  0.283  0.724  1.0
  O  O20  1  0.283  0.838  0.724  1.0
[/CIF]
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The compound described by Fe3(PO8)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and  an edgeedge with one Fe(2)O6 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. There are five 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(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Fe(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a water-like geometry to one Fe(1) and one O(5) atom. In the fifth O site, O(5) is bonded in a bent 120 degrees geometry to one Fe(2) and one O(4) atom. is represented by the CIF file [CIF]
data_Fe3(PO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.897
_cell_length_b   7.897
_cell_length_c   4.761
_cell_angle_alpha   75.681
_cell_angle_beta   75.681
_cell_angle_gamma   92.850
_symmetry_Int_Tables_number   1
_cell_volume   276.766
_cell_formula_units_Z   1
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  0.629  0.371  0.000  1.0
  Fe  Fe2  1  0.371  0.629  0.000  1.0
  P  P3  1  0.327  0.327  0.675  1.0
  P  P4  1  0.673  0.673  0.325  1.0
  O  O5  1  0.179  0.179  0.739  1.0
  O  O6  1  0.821  0.821  0.261  1.0
  O  O7  1  0.394  0.394  0.315  1.0
  O  O8  1  0.606  0.606  0.685  1.0
  O  O9  1  0.256  0.479  0.805  1.0
  O  O10  1  0.479  0.256  0.805  1.0
  O  O11  1  0.744  0.521  0.195  1.0
  O  O12  1  0.521  0.744  0.195  1.0
  O  O13  1  0.887  0.182  0.229  1.0
  O  O14  1  0.182  0.887  0.229  1.0
  O  O15  1  0.113  0.818  0.771  1.0
  O  O16  1  0.818  0.113  0.771  1.0
  O  O17  1  0.162  0.717  0.276  1.0
  O  O18  1  0.717  0.162  0.276  1.0
  O  O19  1  0.838  0.283  0.724  1.0
  O  O20  1  0.283  0.838  0.724  1.0
[/CIF]
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