The crystal structure described by Cs2CaO2 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the orthorhombic Pbcn space group. Cs(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Ca(1) is bonded to four equivalent O(1) atoms to form distorted edge-sharing CaO4 tetrahedra. O(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Cs2CaO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.540
_cell_length_b   6.913
_cell_length_c   11.371
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   514.029
_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  0.596  0.390  0.158  1.0
  Cs  Cs1  1  0.096  0.610  0.158  1.0
  Cs  Cs2  1  0.096  0.110  0.342  1.0
  Cs  Cs3  1  0.596  0.890  0.342  1.0
  Cs  Cs4  1  0.404  0.110  0.658  1.0
  Cs  Cs5  1  0.904  0.890  0.658  1.0
  Cs  Cs6  1  0.904  0.390  0.842  1.0
  Cs  Cs7  1  0.404  0.610  0.842  1.0
  Ca  Ca8  1  0.250  0.020  0.000  1.0
  Ca  Ca9  1  0.750  0.980  0.000  1.0
  Ca  Ca10  1  0.750  0.480  0.500  1.0
  Ca  Ca11  1  0.250  0.520  0.500  1.0
  O  O12  1  0.987  0.173  0.094  1.0
  O  O13  1  0.487  0.827  0.094  1.0
  O  O14  1  0.487  0.327  0.406  1.0
  O  O15  1  0.987  0.673  0.406  1.0
  O  O16  1  0.013  0.327  0.594  1.0
  O  O17  1  0.513  0.673  0.594  1.0
  O  O18  1  0.513  0.173  0.906  1.0
  O  O19  1  0.013  0.827  0.906  1.0
[/CIF]
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The crystal structure described by Cs2CaO2 is Bixbyite (Mn,Fe)2O4-like structured and crystallizes in the orthorhombic Pbcn space group. Cs(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Ca(1) is bonded to four equivalent O(1) atoms to form distorted edge-sharing CaO4 tetrahedra. O(1) is bonded in a 6-coordinate geometry to four equivalent Cs(1) and two equivalent Ca(1) atoms. is represented by the CIF file [CIF]
data_Cs2CaO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.540
_cell_length_b   6.913
_cell_length_c   11.371
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   514.029
_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  0.596  0.390  0.158  1.0
  Cs  Cs1  1  0.096  0.610  0.158  1.0
  Cs  Cs2  1  0.096  0.110  0.342  1.0
  Cs  Cs3  1  0.596  0.890  0.342  1.0
  Cs  Cs4  1  0.404  0.110  0.658  1.0
  Cs  Cs5  1  0.904  0.890  0.658  1.0
  Cs  Cs6  1  0.904  0.390  0.842  1.0
  Cs  Cs7  1  0.404  0.610  0.842  1.0
  Ca  Ca8  1  0.250  0.020  0.000  1.0
  Ca  Ca9  1  0.750  0.980  0.000  1.0
  Ca  Ca10  1  0.750  0.480  0.500  1.0
  Ca  Ca11  1  0.250  0.520  0.500  1.0
  O  O12  1  0.987  0.173  0.094  1.0
  O  O13  1  0.487  0.827  0.094  1.0
  O  O14  1  0.487  0.327  0.406  1.0
  O  O15  1  0.987  0.673  0.406  1.0
  O  O16  1  0.013  0.327  0.594  1.0
  O  O17  1  0.513  0.673  0.594  1.0
  O  O18  1  0.513  0.173  0.906  1.0
  O  O19  1  0.013  0.827  0.906  1.0
[/CIF]
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