The crystal structure described by BaFeF4 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to two equivalent F(2), three equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 6-41°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded to three equivalent Ba(1) and one Fe(1) atom to form distorted corner-sharing FBa3Fe tetrahedra. is represented by the CIF card [CIF]
data_BaFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.699
_cell_length_b   7.699
_cell_length_c   5.713
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.486
_symmetry_Int_Tables_number   1
_cell_volume   182.009
_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  0.148  0.852  0.029  1.0
  Ba  Ba1  1  0.852  0.148  0.529  1.0
  Fe  Fe2  1  0.588  0.412  0.498  1.0
  Fe  Fe3  1  0.412  0.588  0.998  1.0
  F  F4  1  0.080  0.920  0.493  1.0
  F  F5  1  0.920  0.080  0.993  1.0
  F  F6  1  0.531  0.469  0.147  1.0
  F  F7  1  0.469  0.531  0.647  1.0
  F  F8  1  0.303  0.697  0.793  1.0
  F  F9  1  0.697  0.303  0.293  1.0
  F  F10  1  0.323  0.677  0.267  1.0
  F  F11  1  0.677  0.323  0.767  1.0
[/CIF]
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The crystal structure described by BaFeF4 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to two equivalent F(2), three equivalent F(1), three equivalent F(3), and three equivalent F(4) atoms. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 6-41°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 2-coordinate geometry to three equivalent Ba(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded to three equivalent Ba(1) and one Fe(1) atom to form distorted corner-sharing FBa3Fe tetrahedra. is represented by the CIF card [CIF]
data_BaFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.699
_cell_length_b   7.699
_cell_length_c   5.713
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   147.486
_symmetry_Int_Tables_number   1
_cell_volume   182.009
_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  0.148  0.852  0.029  1.0
  Ba  Ba1  1  0.852  0.148  0.529  1.0
  Fe  Fe2  1  0.588  0.412  0.498  1.0
  Fe  Fe3  1  0.412  0.588  0.998  1.0
  F  F4  1  0.080  0.920  0.493  1.0
  F  F5  1  0.920  0.080  0.993  1.0
  F  F6  1  0.531  0.469  0.147  1.0
  F  F7  1  0.469  0.531  0.647  1.0
  F  F8  1  0.303  0.697  0.793  1.0
  F  F9  1  0.697  0.303  0.293  1.0
  F  F10  1  0.323  0.677  0.267  1.0
  F  F11  1  0.677  0.323  0.767  1.0
[/CIF]
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