The material structure described by BaFeO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to eight equivalent O(1) and four equivalent F(1) atoms to form BaO8F4 cuboctahedra that share corners with twelve equivalent Ba(1)O8F4 cuboctahedra, faces with six equivalent Ba(1)O8F4 cuboctahedra, and faces with eight equivalent Fe(1)O4F2 octahedra. Fe(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with six equivalent Fe(1)O4F2 octahedra and faces with eight equivalent Ba(1)O8F4 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Fe(1) atoms. F(1) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FBa4Fe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.054
_cell_length_b   4.054
_cell_length_c   4.218
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   69.326
_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  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.500  0.000  0.500  1.0
  O  O3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by BaFeO2F is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to eight equivalent O(1) and four equivalent F(1) atoms to form BaO8F4 cuboctahedra that share corners with twelve equivalent Ba(1)O8F4 cuboctahedra, faces with six equivalent Ba(1)O8F4 cuboctahedra, and faces with eight equivalent Fe(1)O4F2 octahedra. Fe(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with six equivalent Fe(1)O4F2 octahedra and faces with eight equivalent Ba(1)O8F4 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Fe(1) atoms. F(1) is bonded to four equivalent Ba(1) and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FBa4Fe2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFeO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.054
_cell_length_b   4.054
_cell_length_c   4.218
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   69.326
_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  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.500  1.0
  O  O2  1  0.500  0.000  0.500  1.0
  O  O3  1  0.000  0.500  0.500  1.0
  F  F4  1  0.500  0.500  0.000  1.0
[/CIF]
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