The material structure described by Ca(NiO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd 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 range from 54-66°. Ni(1) is bonded to six equivalent O(1) atoms to form distorted 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 distorted corner and edge-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   5.791
_cell_length_b   5.791
_cell_length_c   6.387
_cell_angle_alpha   116.956
_cell_angle_beta   116.952
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   164.370
_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  0.375  0.625  0.750  1.0
  Ca  Ca1  1  0.625  0.375  0.250  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  1.000  0.500  1.000  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  1.000  0.000  1.000  1.0
  O  O6  1  0.772  0.807  0.544  1.0
  O  O7  1  0.762  0.228  0.956  1.0
  O  O8  1  0.193  0.228  0.956  1.0
  O  O9  1  0.228  0.193  0.456  1.0
  O  O10  1  0.228  0.762  0.456  1.0
  O  O11  1  0.238  0.772  0.044  1.0
  O  O12  1  0.772  0.238  0.544  1.0
  O  O13  1  0.807  0.772  0.044  1.0
[/CIF]
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The material structure described by Ca(NiO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd 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 range from 54-66°. Ni(1) is bonded to six equivalent O(1) atoms to form distorted 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 distorted corner and edge-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   5.791
_cell_length_b   5.791
_cell_length_c   6.387
_cell_angle_alpha   116.956
_cell_angle_beta   116.952
_cell_angle_gamma   90.007
_symmetry_Int_Tables_number   1
_cell_volume   164.370
_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  0.375  0.625  0.750  1.0
  Ca  Ca1  1  0.625  0.375  0.250  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  1.000  0.500  1.000  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  1.000  0.000  1.000  1.0
  O  O6  1  0.772  0.807  0.544  1.0
  O  O7  1  0.762  0.228  0.956  1.0
  O  O8  1  0.193  0.228  0.956  1.0
  O  O9  1  0.228  0.193  0.456  1.0
  O  O10  1  0.228  0.762  0.456  1.0
  O  O11  1  0.238  0.772  0.044  1.0
  O  O12  1  0.772  0.238  0.544  1.0
  O  O13  1  0.807  0.772  0.044  1.0
[/CIF]
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