The compound described by BaFe2(PO4)2 crystallizes in the triclinic P-1 space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), and six equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent P(1)O4 tetrahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_BaFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.926
_cell_length_b   4.923
_cell_length_c   8.576
_cell_angle_alpha   72.115
_cell_angle_beta   73.790
_cell_angle_gamma   58.692
_symmetry_Int_Tables_number   1
_cell_volume   167.261
_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
  Ba  Ba0  1  0.000  1.000  0.000  1.0
  Fe  Fe1  1  0.180  0.182  0.493  1.0
  Fe  Fe2  1  0.819  0.818  0.507  1.0
  P  P3  1  0.579  0.572  0.277  1.0
  P  P4  1  0.421  0.428  0.723  1.0
  O  O5  1  0.645  0.632  0.087  1.0
  O  O6  1  0.355  0.369  0.913  1.0
  O  O7  1  0.564  0.851  0.336  1.0
  O  O8  1  0.852  0.239  0.351  1.0
  O  O9  1  0.250  0.568  0.336  1.0
  O  O10  1  0.436  0.149  0.664  1.0
  O  O11  1  0.148  0.761  0.649  1.0
  O  O12  1  0.750  0.433  0.664  1.0
[/CIF]
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The compound described by BaFe2(PO4)2 crystallizes in the triclinic P-1 space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(3), two equivalent O(4), and six equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with six equivalent Ba(1)O12 cuboctahedra, edges with six equivalent P(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent P(1)O4 tetrahedra, edges with three equivalent Fe(1)O6 octahedra, and  a faceface with one Ba(1)O12 cuboctahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and edges with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 47-55°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(1), two equivalent Fe(1), and one P(1) atom. is represented by the CIF file [CIF]
data_BaFe2(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.926
_cell_length_b   4.923
_cell_length_c   8.576
_cell_angle_alpha   72.115
_cell_angle_beta   73.790
_cell_angle_gamma   58.692
_symmetry_Int_Tables_number   1
_cell_volume   167.261
_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
  Ba  Ba0  1  0.000  1.000  0.000  1.0
  Fe  Fe1  1  0.180  0.182  0.493  1.0
  Fe  Fe2  1  0.819  0.818  0.507  1.0
  P  P3  1  0.579  0.572  0.277  1.0
  P  P4  1  0.421  0.428  0.723  1.0
  O  O5  1  0.645  0.632  0.087  1.0
  O  O6  1  0.355  0.369  0.913  1.0
  O  O7  1  0.564  0.851  0.336  1.0
  O  O8  1  0.852  0.239  0.351  1.0
  O  O9  1  0.250  0.568  0.336  1.0
  O  O10  1  0.436  0.149  0.664  1.0
  O  O11  1  0.148  0.761  0.649  1.0
  O  O12  1  0.750  0.433  0.664  1.0
[/CIF]
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