The structure described by Ca(NiO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to four equivalent O(1) atoms to form CaO4 tetrahedra that share corners with twelve equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra and edges with six equivalent Ni(1)O6 octahedra. O(1) is bonded to one Ca(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OCaNi3 tetrahedra. is represented by the CIF file [CIF]
data_Ca(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.172
_cell_length_b   6.172
_cell_length_c   6.172
_cell_angle_alpha   59.987
_cell_angle_beta   59.981
_cell_angle_gamma   59.983
_symmetry_Int_Tables_number   1
_cell_volume   166.196
_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
  Ca  Ca0  1  0.875  0.875  0.875  1.0
  Ca  Ca1  1  0.125  0.125  0.125  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.730  0.730  0.730  1.0
  O  O7  1  0.270  0.270  0.691  1.0
  O  O8  1  0.270  0.691  0.270  1.0
  O  O9  1  0.691  0.270  0.270  1.0
  O  O10  1  0.730  0.309  0.730  1.0
  O  O11  1  0.309  0.730  0.730  1.0
  O  O12  1  0.270  0.270  0.270  1.0
  O  O13  1  0.730  0.730  0.309  1.0
[/CIF]
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The structure described by Ca(NiO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. Ca(1) is bonded to four equivalent O(1) atoms to form CaO4 tetrahedra that share corners with twelve equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 62°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ca(1)O4 tetrahedra and edges with six equivalent Ni(1)O6 octahedra. O(1) is bonded to one Ca(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OCaNi3 tetrahedra. is represented by the CIF file [CIF]
data_Ca(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.172
_cell_length_b   6.172
_cell_length_c   6.172
_cell_angle_alpha   59.987
_cell_angle_beta   59.981
_cell_angle_gamma   59.983
_symmetry_Int_Tables_number   1
_cell_volume   166.196
_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
  Ca  Ca0  1  0.875  0.875  0.875  1.0
  Ca  Ca1  1  0.125  0.125  0.125  1.0
  Ni  Ni2  1  0.500  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.500  0.000  1.0
  Ni  Ni5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.730  0.730  0.730  1.0
  O  O7  1  0.270  0.270  0.691  1.0
  O  O8  1  0.270  0.691  0.270  1.0
  O  O9  1  0.691  0.270  0.270  1.0
  O  O10  1  0.730  0.309  0.730  1.0
  O  O11  1  0.309  0.730  0.730  1.0
  O  O12  1  0.270  0.270  0.270  1.0
  O  O13  1  0.730  0.730  0.309  1.0
[/CIF]
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