The structure described by BaNiO3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ni(1)O6 octahedra, faces with eight equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ni(1)O6 octahedra. O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.677
_cell_length_b   5.677
_cell_length_c   4.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   133.449
_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
  Ba  Ba0  1  0.667  0.333  0.250  1.0
  Ba  Ba1  1  0.333  0.667  0.750  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.853  0.707  0.750  1.0
  O  O5  1  0.147  0.853  0.250  1.0
  O  O6  1  0.707  0.853  0.250  1.0
  O  O7  1  0.293  0.147  0.750  1.0
  O  O8  1  0.147  0.293  0.250  1.0
  O  O9  1  0.853  0.147  0.750  1.0
[/CIF]
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The structure described by BaNiO3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ni(1)O6 octahedra, faces with eight equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ni(1)O6 octahedra. O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1) and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.677
_cell_length_b   5.677
_cell_length_c   4.782
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   133.449
_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
  Ba  Ba0  1  0.667  0.333  0.250  1.0
  Ba  Ba1  1  0.333  0.667  0.750  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.853  0.707  0.750  1.0
  O  O5  1  0.147  0.853  0.250  1.0
  O  O6  1  0.707  0.853  0.250  1.0
  O  O7  1  0.293  0.147  0.750  1.0
  O  O8  1  0.147  0.293  0.250  1.0
  O  O9  1  0.853  0.147  0.750  1.0
[/CIF]
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