The compound described by BaFe3(PO4)3 crystallizes in the orthorhombic Imma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one P(2) atom. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(2), and one P(1) atom. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFe3(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.295
_cell_length_b   9.295
_cell_length_c   9.295
_cell_angle_alpha   137.603
_cell_angle_beta   109.816
_cell_angle_gamma   85.556
_symmetry_Int_Tables_number   1
_cell_volume   490.213
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.750  0.141  0.391  1.0
  Ba  Ba1  1  0.250  0.859  0.609  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.618  0.618  0.500  1.0
  Fe  Fe5  1  0.882  0.382  0.000  1.0
  Fe  Fe6  1  0.118  0.618  0.000  1.0
  Fe  Fe7  1  0.382  0.382  0.500  1.0
  P  P8  1  0.822  0.822  0.500  1.0
  P  P9  1  0.678  0.178  0.000  1.0
  P  P10  1  0.322  0.822  0.000  1.0
  P  P11  1  0.178  0.178  0.500  1.0
  P  P12  1  0.750  0.646  0.896  1.0
  P  P13  1  0.250  0.354  0.104  1.0
  O  O14  1  0.633  0.508  0.641  1.0
  O  O15  1  0.133  0.492  0.125  1.0
  O  O16  1  0.367  0.492  0.359  1.0
  O  O17  1  0.867  0.508  0.875  1.0
  O  O18  1  0.156  0.130  0.974  1.0
  O  O19  1  0.844  0.870  0.026  1.0
  O  O20  1  0.656  0.682  0.026  1.0
  O  O21  1  0.344  0.318  0.974  1.0
  O  O22  1  0.861  0.793  0.656  1.0
  O  O23  1  0.863  0.207  0.068  1.0
  O  O24  1  0.361  0.705  0.068  1.0
  O  O25  1  0.363  0.295  0.656  1.0
  O  O26  1  0.139  0.207  0.344  1.0
  O  O27  1  0.137  0.793  0.932  1.0
  O  O28  1  0.639  0.295  0.932  1.0
  O  O29  1  0.637  0.705  0.344  1.0
  O  O30  1  0.850  0.067  0.649  1.0
  O  O31  1  0.582  0.933  0.783  1.0
  O  O32  1  0.350  0.702  0.783  1.0
  O  O33  1  0.082  0.298  0.649  1.0
  O  O34  1  0.150  0.933  0.351  1.0
  O  O35  1  0.418  0.067  0.217  1.0
  O  O36  1  0.650  0.298  0.217  1.0
  O  O37  1  0.918  0.702  0.351  1.0
[/CIF]
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The compound described by BaFe3(PO4)3 crystallizes in the orthorhombic Imma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(1), and one P(2) atom. In the second O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one P(1) atom. In the third O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), one Fe(2), and one P(1) atom. In the fourth O site, O(1) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Fe(2), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFe3(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.295
_cell_length_b   9.295
_cell_length_c   9.295
_cell_angle_alpha   137.603
_cell_angle_beta   109.816
_cell_angle_gamma   85.556
_symmetry_Int_Tables_number   1
_cell_volume   490.213
_cell_formula_units_Z   2
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
  Ba  Ba0  1  0.750  0.141  0.391  1.0
  Ba  Ba1  1  0.250  0.859  0.609  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.000  1.0
  Fe  Fe4  1  0.618  0.618  0.500  1.0
  Fe  Fe5  1  0.882  0.382  0.000  1.0
  Fe  Fe6  1  0.118  0.618  0.000  1.0
  Fe  Fe7  1  0.382  0.382  0.500  1.0
  P  P8  1  0.822  0.822  0.500  1.0
  P  P9  1  0.678  0.178  0.000  1.0
  P  P10  1  0.322  0.822  0.000  1.0
  P  P11  1  0.178  0.178  0.500  1.0
  P  P12  1  0.750  0.646  0.896  1.0
  P  P13  1  0.250  0.354  0.104  1.0
  O  O14  1  0.633  0.508  0.641  1.0
  O  O15  1  0.133  0.492  0.125  1.0
  O  O16  1  0.367  0.492  0.359  1.0
  O  O17  1  0.867  0.508  0.875  1.0
  O  O18  1  0.156  0.130  0.974  1.0
  O  O19  1  0.844  0.870  0.026  1.0
  O  O20  1  0.656  0.682  0.026  1.0
  O  O21  1  0.344  0.318  0.974  1.0
  O  O22  1  0.861  0.793  0.656  1.0
  O  O23  1  0.863  0.207  0.068  1.0
  O  O24  1  0.361  0.705  0.068  1.0
  O  O25  1  0.363  0.295  0.656  1.0
  O  O26  1  0.139  0.207  0.344  1.0
  O  O27  1  0.137  0.793  0.932  1.0
  O  O28  1  0.639  0.295  0.932  1.0
  O  O29  1  0.637  0.705  0.344  1.0
  O  O30  1  0.850  0.067  0.649  1.0
  O  O31  1  0.582  0.933  0.783  1.0
  O  O32  1  0.350  0.702  0.783  1.0
  O  O33  1  0.082  0.298  0.649  1.0
  O  O34  1  0.150  0.933  0.351  1.0
  O  O35  1  0.418  0.067  0.217  1.0
  O  O36  1  0.650  0.298  0.217  1.0
  O  O37  1  0.918  0.702  0.351  1.0
[/CIF]
.