The crystal structure described by Cs2FeOF5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Fe(1) is bonded in an octahedral geometry to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms. O(1) is bonded in a single-bond geometry to one Fe(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Cs2FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.529
_cell_length_b   6.529
_cell_length_c   9.470
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   99.533
_symmetry_Int_Tables_number   1
_cell_volume   398.060
_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
  Cs  Cs0  1  0.213  0.787  0.500  1.0
  Cs  Cs1  1  0.213  0.787  0.000  1.0
  Cs  Cs2  1  0.787  0.213  0.500  1.0
  Cs  Cs3  1  0.787  0.213  0.000  1.0
  Fe  Fe4  1  0.271  0.271  0.250  1.0
  Fe  Fe5  1  0.729  0.729  0.750  1.0
  O  O6  1  0.520  0.520  0.250  1.0
  O  O7  1  0.480  0.480  0.750  1.0
  F  F8  1  0.495  0.107  0.250  1.0
  F  F9  1  0.893  0.505  0.750  1.0
  F  F10  1  0.505  0.893  0.750  1.0
  F  F11  1  0.107  0.495  0.250  1.0
  F  F12  1  0.044  0.044  0.250  1.0
  F  F13  1  0.956  0.956  0.750  1.0
  F  F14  1  0.298  0.298  0.454  1.0
  F  F15  1  0.702  0.702  0.546  1.0
  F  F16  1  0.298  0.298  0.046  1.0
  F  F17  1  0.702  0.702  0.954  1.0
[/CIF]
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The crystal structure described by Cs2FeOF5 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 10-coordinate geometry to two equivalent F(2), four equivalent F(1), and four equivalent F(3) atoms. Fe(1) is bonded in an octahedral geometry to one O(1), one F(2), two equivalent F(1), and two equivalent F(3) atoms. O(1) is bonded in a single-bond geometry to one Fe(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to four equivalent Cs(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Cs2FeOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.529
_cell_length_b   6.529
_cell_length_c   9.470
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   99.533
_symmetry_Int_Tables_number   1
_cell_volume   398.060
_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
  Cs  Cs0  1  0.213  0.787  0.500  1.0
  Cs  Cs1  1  0.213  0.787  0.000  1.0
  Cs  Cs2  1  0.787  0.213  0.500  1.0
  Cs  Cs3  1  0.787  0.213  0.000  1.0
  Fe  Fe4  1  0.271  0.271  0.250  1.0
  Fe  Fe5  1  0.729  0.729  0.750  1.0
  O  O6  1  0.520  0.520  0.250  1.0
  O  O7  1  0.480  0.480  0.750  1.0
  F  F8  1  0.495  0.107  0.250  1.0
  F  F9  1  0.893  0.505  0.750  1.0
  F  F10  1  0.505  0.893  0.750  1.0
  F  F11  1  0.107  0.495  0.250  1.0
  F  F12  1  0.044  0.044  0.250  1.0
  F  F13  1  0.956  0.956  0.750  1.0
  F  F14  1  0.298  0.298  0.454  1.0
  F  F15  1  0.702  0.702  0.546  1.0
  F  F16  1  0.298  0.298  0.046  1.0
  F  F17  1  0.702  0.702  0.954  1.0
[/CIF]
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