The material structure described by Cs4Fe2O5 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of edge and corner-sharing FeO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(3), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Cs(3) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.819
_cell_length_b   9.819
_cell_length_c   7.712
_cell_angle_alpha   83.732
_cell_angle_beta   83.732
_cell_angle_gamma   135.428
_symmetry_Int_Tables_number   1
_cell_volume   499.691
_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  0.464  0.536  0.250  1.0
  Cs  Cs1  1  0.536  0.464  0.750  1.0
  Cs  Cs2  1  0.018  0.982  0.250  1.0
  Cs  Cs3  1  0.982  0.018  0.750  1.0
  Cs  Cs4  1  0.834  0.476  0.384  1.0
  Cs  Cs5  1  0.524  0.166  0.116  1.0
  Cs  Cs6  1  0.166  0.524  0.616  1.0
  Cs  Cs7  1  0.476  0.834  0.884  1.0
  Fe  Fe8  1  0.993  0.307  0.097  1.0
  Fe  Fe9  1  0.693  0.007  0.403  1.0
  Fe  Fe10  1  0.007  0.693  0.903  1.0
  Fe  Fe11  1  0.307  0.993  0.597  1.0
  O  O12  1  0.970  0.271  0.356  1.0
  O  O13  1  0.729  0.030  0.144  1.0
  O  O14  1  0.030  0.729  0.644  1.0
  O  O15  1  0.271  0.970  0.856  1.0
  O  O16  1  0.000  0.500  0.000  1.0
  O  O17  1  0.500  0.000  0.500  1.0
  O  O18  1  0.802  0.641  0.033  1.0
  O  O19  1  0.359  0.198  0.467  1.0
  O  O20  1  0.198  0.359  0.967  1.0
  O  O21  1  0.641  0.802  0.533  1.0
[/CIF]
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The material structure described by Cs4Fe2O5 crystallizes in the monoclinic C2/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 4-coordinate geometry to four equivalent O(3) atoms. In the third Cs site, Cs(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form a mixture of edge and corner-sharing FeO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), two equivalent Cs(3), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Cs(3) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a 7-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs4Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.819
_cell_length_b   9.819
_cell_length_c   7.712
_cell_angle_alpha   83.732
_cell_angle_beta   83.732
_cell_angle_gamma   135.428
_symmetry_Int_Tables_number   1
_cell_volume   499.691
_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  0.464  0.536  0.250  1.0
  Cs  Cs1  1  0.536  0.464  0.750  1.0
  Cs  Cs2  1  0.018  0.982  0.250  1.0
  Cs  Cs3  1  0.982  0.018  0.750  1.0
  Cs  Cs4  1  0.834  0.476  0.384  1.0
  Cs  Cs5  1  0.524  0.166  0.116  1.0
  Cs  Cs6  1  0.166  0.524  0.616  1.0
  Cs  Cs7  1  0.476  0.834  0.884  1.0
  Fe  Fe8  1  0.993  0.307  0.097  1.0
  Fe  Fe9  1  0.693  0.007  0.403  1.0
  Fe  Fe10  1  0.007  0.693  0.903  1.0
  Fe  Fe11  1  0.307  0.993  0.597  1.0
  O  O12  1  0.970  0.271  0.356  1.0
  O  O13  1  0.729  0.030  0.144  1.0
  O  O14  1  0.030  0.729  0.644  1.0
  O  O15  1  0.271  0.970  0.856  1.0
  O  O16  1  0.000  0.500  0.000  1.0
  O  O17  1  0.500  0.000  0.500  1.0
  O  O18  1  0.802  0.641  0.033  1.0
  O  O19  1  0.359  0.198  0.467  1.0
  O  O20  1  0.198  0.359  0.967  1.0
  O  O21  1  0.641  0.802  0.533  1.0
[/CIF]
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