The compound described by Cs4FeO3 crystallizes in the triclinic P-1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted edge-sharing CsO4 trigonal pyramids. In the third Cs site, Cs(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the fourth Cs site, Cs(4) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. Fe(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(3), one Cs(4), two equivalent Cs(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(4), two equivalent Cs(2), two equivalent Cs(3), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Cs4FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.060
_cell_length_b   7.119
_cell_length_c   9.998
_cell_angle_alpha   99.280
_cell_angle_beta   108.508
_cell_angle_gamma   64.220
_symmetry_Int_Tables_number   1
_cell_volume   428.969
_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  0.022  0.254  0.596  1.0
  Cs  Cs1  1  0.978  0.746  0.404  1.0
  Cs  Cs2  1  0.206  0.203  0.990  1.0
  Cs  Cs3  1  0.794  0.797  0.010  1.0
  Cs  Cs4  1  0.270  0.649  0.853  1.0
  Cs  Cs5  1  0.730  0.351  0.147  1.0
  Cs  Cs6  1  0.439  0.212  0.378  1.0
  Cs  Cs7  1  0.561  0.788  0.622  1.0
  Fe  Fe8  1  0.686  0.205  0.764  1.0
  Fe  Fe9  1  0.314  0.795  0.236  1.0
  O  O10  1  0.133  0.015  0.330  1.0
  O  O11  1  0.867  0.985  0.670  1.0
  O  O12  1  0.453  0.178  0.796  1.0
  O  O13  1  0.548  0.822  0.204  1.0
  O  O14  1  0.735  0.444  0.826  1.0
  O  O15  1  0.265  0.556  0.174  1.0
[/CIF]
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The compound described by Cs4FeO3 crystallizes in the triclinic P-1 space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Cs site, Cs(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form distorted edge-sharing CsO4 trigonal pyramids. In the third Cs site, Cs(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the fourth Cs site, Cs(4) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. Fe(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Cs(3), one Cs(4), two equivalent Cs(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(3), one Cs(4), two equivalent Cs(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Cs(1), one Cs(4), two equivalent Cs(2), two equivalent Cs(3), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Cs4FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.060
_cell_length_b   7.119
_cell_length_c   9.998
_cell_angle_alpha   99.280
_cell_angle_beta   108.508
_cell_angle_gamma   64.220
_symmetry_Int_Tables_number   1
_cell_volume   428.969
_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  0.022  0.254  0.596  1.0
  Cs  Cs1  1  0.978  0.746  0.404  1.0
  Cs  Cs2  1  0.206  0.203  0.990  1.0
  Cs  Cs3  1  0.794  0.797  0.010  1.0
  Cs  Cs4  1  0.270  0.649  0.853  1.0
  Cs  Cs5  1  0.730  0.351  0.147  1.0
  Cs  Cs6  1  0.439  0.212  0.378  1.0
  Cs  Cs7  1  0.561  0.788  0.622  1.0
  Fe  Fe8  1  0.686  0.205  0.764  1.0
  Fe  Fe9  1  0.314  0.795  0.236  1.0
  O  O10  1  0.133  0.015  0.330  1.0
  O  O11  1  0.867  0.985  0.670  1.0
  O  O12  1  0.453  0.178  0.796  1.0
  O  O13  1  0.548  0.822  0.204  1.0
  O  O14  1  0.735  0.444  0.826  1.0
  O  O15  1  0.265  0.556  0.174  1.0
[/CIF]
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