The structure described by Cs3FeF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. In the second Cs site, Cs(2) is bonded in a distorted linear geometry to two equivalent F(2) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Cs(2), four equivalent Cs(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.928
_cell_length_b   6.928
_cell_length_c   6.928
_cell_angle_alpha   121.954
_cell_angle_beta   121.954
_cell_angle_gamma   86.647
_symmetry_Int_Tables_number   1
_cell_volume   227.761
_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
  Cs  Cs0  1  0.750  0.250  0.500  1.0
  Cs  Cs1  1  0.250  0.750  0.500  1.0
  Cs  Cs2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.000  0.288  0.288  1.0
  F  F5  1  0.000  0.712  0.712  1.0
  F  F6  1  0.288  0.000  0.288  1.0
  F  F7  1  0.712  0.000  0.712  1.0
  F  F8  1  0.204  0.204  0.000  1.0
  F  F9  1  0.796  0.796  0.000  1.0
[/CIF]
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The structure described by Cs3FeF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. In the second Cs site, Cs(2) is bonded in a distorted linear geometry to two equivalent F(2) atoms. Fe(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Cs(2), four equivalent Cs(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.928
_cell_length_b   6.928
_cell_length_c   6.928
_cell_angle_alpha   121.954
_cell_angle_beta   121.954
_cell_angle_gamma   86.647
_symmetry_Int_Tables_number   1
_cell_volume   227.761
_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
  Cs  Cs0  1  0.750  0.250  0.500  1.0
  Cs  Cs1  1  0.250  0.750  0.500  1.0
  Cs  Cs2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.000  0.288  0.288  1.0
  F  F5  1  0.000  0.712  0.712  1.0
  F  F6  1  0.288  0.000  0.288  1.0
  F  F7  1  0.712  0.000  0.712  1.0
  F  F8  1  0.204  0.204  0.000  1.0
  F  F9  1  0.796  0.796  0.000  1.0
[/CIF]
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