The material described by BaFe2(P2O7)F2 crystallizes in the orthorhombic Pmmn space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent F(1) atoms. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O4F2 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4F2 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Fe(1), and one P(1) atom. F(1) is bonded to two equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FBa2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_BaFe2P2O7F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.669
_cell_length_b   6.930
_cell_length_c   12.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   389.792
_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  0.392  0.250  0.750  1.0
  Ba  Ba1  1  0.608  0.750  0.250  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  P  P6  1  0.513  0.250  0.374  1.0
  P  P7  1  0.487  0.750  0.874  1.0
  P  P8  1  0.487  0.750  0.626  1.0
  P  P9  1  0.513  0.250  0.126  1.0
  O  O10  1  0.626  0.750  0.750  1.0
  O  O11  1  0.374  0.250  0.250  1.0
  O  O12  1  0.749  0.750  0.950  1.0
  O  O13  1  0.251  0.250  0.050  1.0
  O  O14  1  0.251  0.250  0.450  1.0
  O  O15  1  0.749  0.750  0.550  1.0
  O  O16  1  0.310  0.935  0.884  1.0
  O  O17  1  0.690  0.065  0.384  1.0
  O  O18  1  0.310  0.565  0.616  1.0
  O  O19  1  0.690  0.065  0.116  1.0
  O  O20  1  0.690  0.435  0.384  1.0
  O  O21  1  0.690  0.435  0.116  1.0
  O  O22  1  0.310  0.565  0.884  1.0
  O  O23  1  0.310  0.935  0.616  1.0
  F  F24  1  0.128  0.750  0.386  1.0
  F  F25  1  0.128  0.750  0.114  1.0
  F  F26  1  0.872  0.250  0.614  1.0
  F  F27  1  0.872  0.250  0.886  1.0
[/CIF]
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The material described by BaFe2(P2O7)F2 crystallizes in the orthorhombic Pmmn space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(3) and four equivalent F(1) atoms. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Fe(1)O4F2 octahedra. P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Fe(1)O4F2 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Fe(1), and one P(1) atom. F(1) is bonded to two equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FBa2Fe2 trigonal pyramids. is represented by the CIF file [CIF]
data_BaFe2P2O7F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.669
_cell_length_b   6.930
_cell_length_c   12.047
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   389.792
_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  0.392  0.250  0.750  1.0
  Ba  Ba1  1  0.608  0.750  0.250  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  P  P6  1  0.513  0.250  0.374  1.0
  P  P7  1  0.487  0.750  0.874  1.0
  P  P8  1  0.487  0.750  0.626  1.0
  P  P9  1  0.513  0.250  0.126  1.0
  O  O10  1  0.626  0.750  0.750  1.0
  O  O11  1  0.374  0.250  0.250  1.0
  O  O12  1  0.749  0.750  0.950  1.0
  O  O13  1  0.251  0.250  0.050  1.0
  O  O14  1  0.251  0.250  0.450  1.0
  O  O15  1  0.749  0.750  0.550  1.0
  O  O16  1  0.310  0.935  0.884  1.0
  O  O17  1  0.690  0.065  0.384  1.0
  O  O18  1  0.310  0.565  0.616  1.0
  O  O19  1  0.690  0.065  0.116  1.0
  O  O20  1  0.690  0.435  0.384  1.0
  O  O21  1  0.690  0.435  0.116  1.0
  O  O22  1  0.310  0.565  0.884  1.0
  O  O23  1  0.310  0.935  0.616  1.0
  F  F24  1  0.128  0.750  0.386  1.0
  F  F25  1  0.128  0.750  0.114  1.0
  F  F26  1  0.872  0.250  0.614  1.0
  F  F27  1  0.872  0.250  0.886  1.0
[/CIF]
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