The compound described by Ca(CoO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to six equivalent O(1) atoms to form edge-sharing CoO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Ca(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.349
_cell_length_b   6.349
_cell_length_c   6.349
_cell_angle_alpha   52.195
_cell_angle_beta   52.195
_cell_angle_gamma   52.195
_symmetry_Int_Tables_number   1
_cell_volume   147.771
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Co  Co1  1  0.000  0.500  0.500  1.0
  Co  Co2  1  0.500  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.274  0.773  0.773  1.0
  O  O6  1  0.227  0.227  0.726  1.0
  O  O7  1  0.726  0.227  0.227  1.0
  O  O8  1  0.227  0.726  0.227  1.0
  O  O9  1  0.277  0.277  0.277  1.0
  O  O10  1  0.723  0.723  0.723  1.0
  O  O11  1  0.773  0.274  0.773  1.0
  O  O12  1  0.773  0.773  0.274  1.0
[/CIF]
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The compound described by Ca(CoO2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to six equivalent O(1) atoms to form edge-sharing CoO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Co(2), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_Ca(CoO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.349
_cell_length_b   6.349
_cell_length_c   6.349
_cell_angle_alpha   52.195
_cell_angle_beta   52.195
_cell_angle_gamma   52.195
_symmetry_Int_Tables_number   1
_cell_volume   147.771
_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
  Ca  Ca0  1  0.500  0.500  0.500  1.0
  Co  Co1  1  0.000  0.500  0.500  1.0
  Co  Co2  1  0.500  0.000  0.500  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.274  0.773  0.773  1.0
  O  O6  1  0.227  0.227  0.726  1.0
  O  O7  1  0.726  0.227  0.227  1.0
  O  O8  1  0.227  0.726  0.227  1.0
  O  O9  1  0.277  0.277  0.277  1.0
  O  O10  1  0.723  0.723  0.723  1.0
  O  O11  1  0.773  0.274  0.773  1.0
  O  O12  1  0.773  0.773  0.274  1.0
[/CIF]
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