The compound described by YNiO3 crystallizes in the hexagonal P6_3/mmc space group. Y(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NiO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to three equivalent Ni(1) atoms. In the second O site, O(1) is bonded to three equivalent Y(1) and one Ni(1) atom to form a mixture of corner and edge-sharing OY3Ni tetrahedra. is represented by the CIF card [CIF]
data_YNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.547
_cell_length_b   3.547
_cell_length_c   11.366
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   123.870
_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  0.000  0.000  0.500  1.0
  Y  Y1  1  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.667  0.333  0.750  1.0
  Ni  Ni3  1  0.333  0.667  0.250  1.0
  O  O4  1  0.333  0.667  0.412  1.0
  O  O5  1  0.667  0.333  0.912  1.0
  O  O6  1  0.667  0.333  0.588  1.0
  O  O7  1  0.333  0.667  0.088  1.0
  O  O8  1  0.000  0.000  0.250  1.0
  O  O9  1  0.000  0.000  0.750  1.0
[/CIF]
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The compound described by YNiO3 crystallizes in the hexagonal P6_3/mmc space group. Y(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(1) and three equivalent O(2) atoms to form corner-sharing NiO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to three equivalent Ni(1) atoms. In the second O site, O(1) is bonded to three equivalent Y(1) and one Ni(1) atom to form a mixture of corner and edge-sharing OY3Ni tetrahedra. is represented by the CIF card [CIF]
data_YNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.547
_cell_length_b   3.547
_cell_length_c   11.366
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   123.870
_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  0.000  0.000  0.500  1.0
  Y  Y1  1  0.000  0.000  0.000  1.0
  Ni  Ni2  1  0.667  0.333  0.750  1.0
  Ni  Ni3  1  0.333  0.667  0.250  1.0
  O  O4  1  0.333  0.667  0.412  1.0
  O  O5  1  0.667  0.333  0.912  1.0
  O  O6  1  0.667  0.333  0.588  1.0
  O  O7  1  0.333  0.667  0.088  1.0
  O  O8  1  0.000  0.000  0.250  1.0
  O  O9  1  0.000  0.000  0.750  1.0
[/CIF]
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