The material described by Cs2FeO4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to two equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Cs2FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.276
_cell_length_b   8.418
_cell_length_c   11.104
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   586.627
_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  0.250  0.666  0.409  1.0
  Cs  Cs1  1  0.750  0.334  0.591  1.0
  Cs  Cs2  1  0.250  0.166  0.091  1.0
  Cs  Cs3  1  0.750  0.834  0.909  1.0
  Cs  Cs4  1  0.750  0.514  0.194  1.0
  Cs  Cs5  1  0.250  0.486  0.806  1.0
  Cs  Cs6  1  0.750  0.014  0.306  1.0
  Cs  Cs7  1  0.250  0.986  0.694  1.0
  Fe  Fe8  1  0.750  0.263  0.919  1.0
  Fe  Fe9  1  0.250  0.737  0.081  1.0
  Fe  Fe10  1  0.750  0.763  0.581  1.0
  Fe  Fe11  1  0.250  0.237  0.419  1.0
  O  O12  1  0.250  0.042  0.412  1.0
  O  O13  1  0.750  0.958  0.588  1.0
  O  O14  1  0.250  0.542  0.088  1.0
  O  O15  1  0.750  0.458  0.912  1.0
  O  O16  1  0.250  0.797  0.940  1.0
  O  O17  1  0.750  0.203  0.060  1.0
  O  O18  1  0.250  0.297  0.560  1.0
  O  O19  1  0.750  0.703  0.440  1.0
  O  O20  1  0.536  0.193  0.852  1.0
  O  O21  1  0.036  0.807  0.148  1.0
  O  O22  1  0.964  0.693  0.648  1.0
  O  O23  1  0.464  0.307  0.352  1.0
  O  O24  1  0.536  0.693  0.648  1.0
  O  O25  1  0.036  0.307  0.352  1.0
  O  O26  1  0.964  0.193  0.852  1.0
  O  O27  1  0.464  0.807  0.148  1.0
[/CIF]
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The material described by Cs2FeO4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to two equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1), three equivalent Cs(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Cs(2), three equivalent Cs(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Cs2FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.276
_cell_length_b   8.418
_cell_length_c   11.104
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   586.627
_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  0.250  0.666  0.409  1.0
  Cs  Cs1  1  0.750  0.334  0.591  1.0
  Cs  Cs2  1  0.250  0.166  0.091  1.0
  Cs  Cs3  1  0.750  0.834  0.909  1.0
  Cs  Cs4  1  0.750  0.514  0.194  1.0
  Cs  Cs5  1  0.250  0.486  0.806  1.0
  Cs  Cs6  1  0.750  0.014  0.306  1.0
  Cs  Cs7  1  0.250  0.986  0.694  1.0
  Fe  Fe8  1  0.750  0.263  0.919  1.0
  Fe  Fe9  1  0.250  0.737  0.081  1.0
  Fe  Fe10  1  0.750  0.763  0.581  1.0
  Fe  Fe11  1  0.250  0.237  0.419  1.0
  O  O12  1  0.250  0.042  0.412  1.0
  O  O13  1  0.750  0.958  0.588  1.0
  O  O14  1  0.250  0.542  0.088  1.0
  O  O15  1  0.750  0.458  0.912  1.0
  O  O16  1  0.250  0.797  0.940  1.0
  O  O17  1  0.750  0.203  0.060  1.0
  O  O18  1  0.250  0.297  0.560  1.0
  O  O19  1  0.750  0.703  0.440  1.0
  O  O20  1  0.536  0.193  0.852  1.0
  O  O21  1  0.036  0.807  0.148  1.0
  O  O22  1  0.964  0.693  0.648  1.0
  O  O23  1  0.464  0.307  0.352  1.0
  O  O24  1  0.536  0.693  0.648  1.0
  O  O25  1  0.036  0.307  0.352  1.0
  O  O26  1  0.964  0.193  0.852  1.0
  O  O27  1  0.464  0.807  0.148  1.0
[/CIF]
.