The crystal structure described by Cs3FeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one O(1), 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 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form edge-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), one Cs(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Fe(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.302
_cell_length_b   7.755
_cell_length_c   12.126
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   104.744
_symmetry_Int_Tables_number   1
_cell_volume   664.008
_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  0.454  0.498  0.705  1.0
  Cs  Cs1  1  0.546  0.002  0.205  1.0
  Cs  Cs2  1  0.546  0.502  0.295  1.0
  Cs  Cs3  1  0.454  0.998  0.795  1.0
  Cs  Cs4  1  0.665  0.367  0.991  1.0
  Cs  Cs5  1  0.335  0.133  0.491  1.0
  Cs  Cs6  1  0.335  0.633  0.009  1.0
  Cs  Cs7  1  0.665  0.867  0.509  1.0
  Cs  Cs8  1  0.978  0.087  0.744  1.0
  Cs  Cs9  1  0.022  0.413  0.244  1.0
  Cs  Cs10  1  0.022  0.913  0.256  1.0
  Cs  Cs11  1  0.978  0.587  0.756  1.0
  Fe  Fe12  1  0.844  0.350  0.509  1.0
  Fe  Fe13  1  0.156  0.150  0.009  1.0
  Fe  Fe14  1  0.156  0.650  0.491  1.0
  Fe  Fe15  1  0.844  0.850  0.991  1.0
  O  O16  1  0.882  0.102  0.032  1.0
  O  O17  1  0.118  0.398  0.532  1.0
  O  O18  1  0.118  0.898  0.968  1.0
  O  O19  1  0.882  0.602  0.468  1.0
  O  O20  1  0.704  0.269  0.635  1.0
  O  O21  1  0.296  0.231  0.135  1.0
  O  O22  1  0.296  0.731  0.365  1.0
  O  O23  1  0.704  0.769  0.865  1.0
  O  O24  1  0.252  0.297  0.889  1.0
  O  O25  1  0.748  0.203  0.389  1.0
  O  O26  1  0.748  0.703  0.111  1.0
  O  O27  1  0.252  0.797  0.611  1.0
[/CIF]
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The crystal structure described by Cs3FeO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 5-coordinate geometry to one O(1), 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 3-coordinate geometry to one O(3) and two equivalent O(2) atoms. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form edge-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), one Cs(2), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1), two equivalent Cs(2), two equivalent Cs(3), and one Fe(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Cs(3), two equivalent Cs(1), two equivalent Cs(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.302
_cell_length_b   7.755
_cell_length_c   12.126
_cell_angle_alpha   90.001
_cell_angle_beta   89.999
_cell_angle_gamma   104.744
_symmetry_Int_Tables_number   1
_cell_volume   664.008
_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  0.454  0.498  0.705  1.0
  Cs  Cs1  1  0.546  0.002  0.205  1.0
  Cs  Cs2  1  0.546  0.502  0.295  1.0
  Cs  Cs3  1  0.454  0.998  0.795  1.0
  Cs  Cs4  1  0.665  0.367  0.991  1.0
  Cs  Cs5  1  0.335  0.133  0.491  1.0
  Cs  Cs6  1  0.335  0.633  0.009  1.0
  Cs  Cs7  1  0.665  0.867  0.509  1.0
  Cs  Cs8  1  0.978  0.087  0.744  1.0
  Cs  Cs9  1  0.022  0.413  0.244  1.0
  Cs  Cs10  1  0.022  0.913  0.256  1.0
  Cs  Cs11  1  0.978  0.587  0.756  1.0
  Fe  Fe12  1  0.844  0.350  0.509  1.0
  Fe  Fe13  1  0.156  0.150  0.009  1.0
  Fe  Fe14  1  0.156  0.650  0.491  1.0
  Fe  Fe15  1  0.844  0.850  0.991  1.0
  O  O16  1  0.882  0.102  0.032  1.0
  O  O17  1  0.118  0.398  0.532  1.0
  O  O18  1  0.118  0.898  0.968  1.0
  O  O19  1  0.882  0.602  0.468  1.0
  O  O20  1  0.704  0.269  0.635  1.0
  O  O21  1  0.296  0.231  0.135  1.0
  O  O22  1  0.296  0.731  0.365  1.0
  O  O23  1  0.704  0.769  0.865  1.0
  O  O24  1  0.252  0.297  0.889  1.0
  O  O25  1  0.748  0.203  0.389  1.0
  O  O26  1  0.748  0.703  0.111  1.0
  O  O27  1  0.252  0.797  0.611  1.0
[/CIF]
.