The material described by CsFe2F6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 11-coordinate geometry to one F(4), two equivalent F(3), four equivalent F(1), and four equivalent F(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. There are four inequivalent F sites. In the first F site, F(4) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Fe(2) atom. In the third F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsFe2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.205
_cell_length_b   7.447
_cell_length_c   10.344
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   555.062
_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
  Cs  Cs0  1  0.490  0.250  0.130  1.0
  Cs  Cs1  1  0.990  0.250  0.370  1.0
  Cs  Cs2  1  0.510  0.750  0.870  1.0
  Cs  Cs3  1  0.010  0.750  0.630  1.0
  Fe  Fe4  1  0.279  0.250  0.763  1.0
  Fe  Fe5  1  0.779  0.250  0.737  1.0
  Fe  Fe6  1  0.721  0.750  0.237  1.0
  Fe  Fe7  1  0.221  0.750  0.263  1.0
  Fe  Fe8  1  0.500  0.000  0.500  1.0
  Fe  Fe9  1  0.000  0.500  0.000  1.0
  Fe  Fe10  1  0.500  0.500  0.500  1.0
  Fe  Fe11  1  0.000  0.000  0.000  1.0
  F  F12  1  0.655  0.966  0.343  1.0
  F  F13  1  0.155  0.534  0.157  1.0
  F  F14  1  0.345  0.466  0.657  1.0
  F  F15  1  0.845  0.034  0.843  1.0
  F  F16  1  0.345  0.034  0.657  1.0
  F  F17  1  0.845  0.466  0.843  1.0
  F  F18  1  0.655  0.534  0.343  1.0
  F  F19  1  0.155  0.966  0.157  1.0
  F  F20  1  0.223  0.432  0.902  1.0
  F  F21  1  0.723  0.068  0.598  1.0
  F  F22  1  0.777  0.932  0.098  1.0
  F  F23  1  0.277  0.568  0.402  1.0
  F  F24  1  0.777  0.568  0.098  1.0
  F  F25  1  0.277  0.932  0.402  1.0
  F  F26  1  0.223  0.068  0.902  1.0
  F  F27  1  0.723  0.432  0.598  1.0
  F  F28  1  0.953  0.250  0.056  1.0
  F  F29  1  0.453  0.250  0.444  1.0
  F  F30  1  0.047  0.750  0.944  1.0
  F  F31  1  0.547  0.750  0.556  1.0
  F  F32  1  0.040  0.250  0.670  1.0
  F  F33  1  0.540  0.250  0.830  1.0
  F  F34  1  0.960  0.750  0.330  1.0
  F  F35  1  0.460  0.750  0.170  1.0
[/CIF]
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The material described by CsFe2F6 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 11-coordinate geometry to one F(4), two equivalent F(3), four equivalent F(1), and four equivalent F(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. In the second Fe site, Fe(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. There are four inequivalent F sites. In the first F site, F(4) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Fe(1) atoms. In the second F site, F(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Fe(2) atom. In the third F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Fe(1), and one Fe(2) atom. In the fourth F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1) and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsFe2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.205
_cell_length_b   7.447
_cell_length_c   10.344
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   555.062
_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
  Cs  Cs0  1  0.490  0.250  0.130  1.0
  Cs  Cs1  1  0.990  0.250  0.370  1.0
  Cs  Cs2  1  0.510  0.750  0.870  1.0
  Cs  Cs3  1  0.010  0.750  0.630  1.0
  Fe  Fe4  1  0.279  0.250  0.763  1.0
  Fe  Fe5  1  0.779  0.250  0.737  1.0
  Fe  Fe6  1  0.721  0.750  0.237  1.0
  Fe  Fe7  1  0.221  0.750  0.263  1.0
  Fe  Fe8  1  0.500  0.000  0.500  1.0
  Fe  Fe9  1  0.000  0.500  0.000  1.0
  Fe  Fe10  1  0.500  0.500  0.500  1.0
  Fe  Fe11  1  0.000  0.000  0.000  1.0
  F  F12  1  0.655  0.966  0.343  1.0
  F  F13  1  0.155  0.534  0.157  1.0
  F  F14  1  0.345  0.466  0.657  1.0
  F  F15  1  0.845  0.034  0.843  1.0
  F  F16  1  0.345  0.034  0.657  1.0
  F  F17  1  0.845  0.466  0.843  1.0
  F  F18  1  0.655  0.534  0.343  1.0
  F  F19  1  0.155  0.966  0.157  1.0
  F  F20  1  0.223  0.432  0.902  1.0
  F  F21  1  0.723  0.068  0.598  1.0
  F  F22  1  0.777  0.932  0.098  1.0
  F  F23  1  0.277  0.568  0.402  1.0
  F  F24  1  0.777  0.568  0.098  1.0
  F  F25  1  0.277  0.932  0.402  1.0
  F  F26  1  0.223  0.068  0.902  1.0
  F  F27  1  0.723  0.432  0.598  1.0
  F  F28  1  0.953  0.250  0.056  1.0
  F  F29  1  0.453  0.250  0.444  1.0
  F  F30  1  0.047  0.750  0.944  1.0
  F  F31  1  0.547  0.750  0.556  1.0
  F  F32  1  0.040  0.250  0.670  1.0
  F  F33  1  0.540  0.250  0.830  1.0
  F  F34  1  0.960  0.750  0.330  1.0
  F  F35  1  0.460  0.750  0.170  1.0
[/CIF]
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