The crystal structure described by Y(NiO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. Y(1) is bonded to one O(2) and three equivalent O(1) atoms to form YO4 tetrahedra that share corners with three equivalent Ni(2)O6 octahedra and corners with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra and edges with six equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra. In the second O site, O(2) is bonded to one Y(1) and three equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing OYNi3 trigonal pyramids. is represented by the CIF file [CIF]
data_Y(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.189
_cell_length_b   6.189
_cell_length_c   6.189
_cell_angle_alpha   60.386
_cell_angle_beta   60.386
_cell_angle_gamma   60.386
_symmetry_Int_Tables_number   1
_cell_volume   169.108
_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
  Y  Y0  1  0.621  0.621  0.621  1.0
  Y  Y1  1  0.379  0.379  0.379  1.0
  Ni  Ni2  1  0.500  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.764  0.198  0.764  1.0
  O  O7  1  0.236  0.236  0.802  1.0
  O  O8  1  0.802  0.236  0.236  1.0
  O  O9  1  0.238  0.238  0.238  1.0
  O  O10  1  0.764  0.764  0.198  1.0
  O  O11  1  0.236  0.802  0.236  1.0
  O  O12  1  0.198  0.764  0.764  1.0
  O  O13  1  0.762  0.762  0.762  1.0
[/CIF]
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The crystal structure described by Y(NiO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. Y(1) is bonded to one O(2) and three equivalent O(1) atoms to form YO4 tetrahedra that share corners with three equivalent Ni(2)O6 octahedra and corners with nine equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra, edges with two equivalent Ni(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra and edges with six equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Y(1), one Ni(2), and two equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing OYNi3 tetrahedra. In the second O site, O(2) is bonded to one Y(1) and three equivalent Ni(1) atoms to form a mixture of distorted edge and corner-sharing OYNi3 trigonal pyramids. is represented by the CIF file [CIF]
data_Y(NiO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.189
_cell_length_b   6.189
_cell_length_c   6.189
_cell_angle_alpha   60.386
_cell_angle_beta   60.386
_cell_angle_gamma   60.386
_symmetry_Int_Tables_number   1
_cell_volume   169.108
_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
  Y  Y0  1  0.621  0.621  0.621  1.0
  Y  Y1  1  0.379  0.379  0.379  1.0
  Ni  Ni2  1  0.500  0.000  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Ni  Ni4  1  0.000  0.500  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.764  0.198  0.764  1.0
  O  O7  1  0.236  0.236  0.802  1.0
  O  O8  1  0.802  0.236  0.236  1.0
  O  O9  1  0.238  0.238  0.238  1.0
  O  O10  1  0.764  0.764  0.198  1.0
  O  O11  1  0.236  0.802  0.236  1.0
  O  O12  1  0.198  0.764  0.764  1.0
  O  O13  1  0.762  0.762  0.762  1.0
[/CIF]
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