The material described by Cs6Fe2O5 crystallizes in the monoclinic Cm space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Cs site, Cs(4) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), two equivalent Cs(4), and one Fe(2) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), two equivalent Cs(4), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs6Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.192
_cell_length_b   7.192
_cell_length_c   7.362
_cell_angle_alpha   86.439
_cell_angle_beta   86.439
_cell_angle_gamma   116.966
_symmetry_Int_Tables_number   1
_cell_volume   337.007
_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  0.989  0.989  0.360  1.0
  Cs  Cs1  1  0.701  0.701  0.993  1.0
  Cs  Cs2  1  0.598  0.108  0.685  1.0
  Cs  Cs3  1  0.108  0.598  0.685  1.0
  Cs  Cs4  1  0.561  0.140  0.183  1.0
  Cs  Cs5  1  0.140  0.561  0.183  1.0
  Fe  Fe6  1  0.166  0.166  0.876  1.0
  Fe  Fe7  1  0.548  0.548  0.511  1.0
  O  O8  1  0.399  0.399  0.740  1.0
  O  O9  1  0.510  0.769  0.410  1.0
  O  O10  1  0.769  0.510  0.410  1.0
  O  O11  1  0.187  0.928  0.955  1.0
  O  O12  1  0.928  0.187  0.955  1.0
[/CIF]
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The material described by Cs6Fe2O5 crystallizes in the monoclinic Cm space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Cs site, Cs(4) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted edge-sharing CsO4 trigonal pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Cs(2), two equivalent Cs(3), one Fe(1), and one Fe(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), two equivalent Cs(4), and one Fe(2) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Cs(1), one Cs(2), two equivalent Cs(3), two equivalent Cs(4), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs6Fe2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.192
_cell_length_b   7.192
_cell_length_c   7.362
_cell_angle_alpha   86.439
_cell_angle_beta   86.439
_cell_angle_gamma   116.966
_symmetry_Int_Tables_number   1
_cell_volume   337.007
_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  0.989  0.989  0.360  1.0
  Cs  Cs1  1  0.701  0.701  0.993  1.0
  Cs  Cs2  1  0.598  0.108  0.685  1.0
  Cs  Cs3  1  0.108  0.598  0.685  1.0
  Cs  Cs4  1  0.561  0.140  0.183  1.0
  Cs  Cs5  1  0.140  0.561  0.183  1.0
  Fe  Fe6  1  0.166  0.166  0.876  1.0
  Fe  Fe7  1  0.548  0.548  0.511  1.0
  O  O8  1  0.399  0.399  0.740  1.0
  O  O9  1  0.510  0.769  0.410  1.0
  O  O10  1  0.769  0.510  0.410  1.0
  O  O11  1  0.187  0.928  0.955  1.0
  O  O12  1  0.928  0.187  0.955  1.0
[/CIF]
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