The structure described by BaFeP(O2F)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), two equivalent O(2), three equivalent O(4), one F(2), and two equivalent F(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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  a cornercorner with one Fe(2)O2F4 octahedra and corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ba(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to three equivalent Ba(1) and one P(1) atom. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the second F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFeP(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.978
_cell_length_b   5.289
_cell_length_c   8.059
_cell_angle_alpha   62.119
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   488.950
_cell_formula_units_Z   4
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  0.701  0.351  0.186  1.0
  Ba  Ba1  1  0.299  0.649  0.814  1.0
  Ba  Ba2  1  0.201  0.649  0.314  1.0
  Ba  Ba3  1  0.799  0.351  0.686  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  P  P8  1  0.886  0.873  0.195  1.0
  P  P9  1  0.114  0.127  0.805  1.0
  P  P10  1  0.386  0.127  0.305  1.0
  P  P11  1  0.614  0.873  0.695  1.0
  O  O12  1  0.907  0.731  0.068  1.0
  O  O13  1  0.093  0.269  0.932  1.0
  O  O14  1  0.407  0.269  0.432  1.0
  O  O15  1  0.593  0.731  0.568  1.0
  O  O16  1  0.384  0.793  0.437  1.0
  O  O17  1  0.616  0.207  0.563  1.0
  O  O18  1  0.884  0.207  0.063  1.0
  O  O19  1  0.116  0.793  0.937  1.0
  O  O20  1  0.972  0.800  0.345  1.0
  O  O21  1  0.028  0.200  0.655  1.0
  O  O22  1  0.472  0.200  0.155  1.0
  O  O23  1  0.528  0.800  0.845  1.0
  O  O24  1  0.780  0.779  0.288  1.0
  O  O25  1  0.220  0.221  0.712  1.0
  O  O26  1  0.280  0.221  0.212  1.0
  O  O27  1  0.720  0.779  0.788  1.0
  F  F28  1  0.362  0.832  0.054  1.0
  F  F29  1  0.638  0.168  0.946  1.0
  F  F30  1  0.862  0.168  0.446  1.0
  F  F31  1  0.138  0.832  0.554  1.0
  F  F32  1  0.557  0.682  0.236  1.0
  F  F33  1  0.443  0.318  0.764  1.0
  F  F34  1  0.057  0.318  0.264  1.0
  F  F35  1  0.943  0.682  0.736  1.0
[/CIF]
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The structure described by BaFeP(O2F)2 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), two equivalent O(2), three equivalent O(4), one F(2), and two equivalent F(1) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(2) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O2F4 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent F(1), and two equivalent F(2) atoms to form FeO2F4 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with two equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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  a cornercorner with one Fe(2)O2F4 octahedra and corners with two equivalent Fe(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 32-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ba(1), one Fe(1), and one P(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to three equivalent Ba(1) and one P(1) atom. There are two inequivalent F sites. In the first F site, F(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Fe(1), and one Fe(2) atom. In the second F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFeP(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.978
_cell_length_b   5.289
_cell_length_c   8.059
_cell_angle_alpha   62.119
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   488.950
_cell_formula_units_Z   4
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  0.701  0.351  0.186  1.0
  Ba  Ba1  1  0.299  0.649  0.814  1.0
  Ba  Ba2  1  0.201  0.649  0.314  1.0
  Ba  Ba3  1  0.799  0.351  0.686  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  P  P8  1  0.886  0.873  0.195  1.0
  P  P9  1  0.114  0.127  0.805  1.0
  P  P10  1  0.386  0.127  0.305  1.0
  P  P11  1  0.614  0.873  0.695  1.0
  O  O12  1  0.907  0.731  0.068  1.0
  O  O13  1  0.093  0.269  0.932  1.0
  O  O14  1  0.407  0.269  0.432  1.0
  O  O15  1  0.593  0.731  0.568  1.0
  O  O16  1  0.384  0.793  0.437  1.0
  O  O17  1  0.616  0.207  0.563  1.0
  O  O18  1  0.884  0.207  0.063  1.0
  O  O19  1  0.116  0.793  0.937  1.0
  O  O20  1  0.972  0.800  0.345  1.0
  O  O21  1  0.028  0.200  0.655  1.0
  O  O22  1  0.472  0.200  0.155  1.0
  O  O23  1  0.528  0.800  0.845  1.0
  O  O24  1  0.780  0.779  0.288  1.0
  O  O25  1  0.220  0.221  0.712  1.0
  O  O26  1  0.280  0.221  0.212  1.0
  O  O27  1  0.720  0.779  0.788  1.0
  F  F28  1  0.362  0.832  0.054  1.0
  F  F29  1  0.638  0.168  0.946  1.0
  F  F30  1  0.862  0.168  0.446  1.0
  F  F31  1  0.138  0.832  0.554  1.0
  F  F32  1  0.557  0.682  0.236  1.0
  F  F33  1  0.443  0.318  0.764  1.0
  F  F34  1  0.057  0.318  0.264  1.0
  F  F35  1  0.943  0.682  0.736  1.0
[/CIF]
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