The compound described by LiBa2(NiO3)2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and three equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent O(1), and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ni(1)O6 octahedra, and faces with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. is represented by the CIF file [CIF]
data_Ba2Li(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.684
_cell_length_b   5.684
_cell_length_c   5.207
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   145.663
_cell_formula_units_Z   1
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  0.767  1.0
  Ba  Ba1  1  0.333  0.667  0.260  1.0
  Li  Li2  1  0.667  0.333  0.266  1.0
  Ni  Ni3  1  0.000  0.000  0.488  1.0
  Ni  Ni4  1  0.000  0.000  0.985  1.0
  O  O5  1  0.847  0.153  0.235  1.0
  O  O6  1  0.700  0.850  0.737  1.0
  O  O7  1  0.150  0.300  0.737  1.0
  O  O8  1  0.847  0.694  0.235  1.0
  O  O9  1  0.150  0.850  0.737  1.0
  O  O10  1  0.306  0.153  0.235  1.0
[/CIF]
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The compound described by LiBa2(NiO3)2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded in a trigonal planar geometry to two equivalent Ba(1) and three equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to two equivalent Li(1), three equivalent O(1), and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ni(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ni(1)O6 octahedra, and faces with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Ni(2)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with two equivalent Ni(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. is represented by the CIF file [CIF]
data_Ba2Li(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.684
_cell_length_b   5.684
_cell_length_c   5.207
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   145.663
_cell_formula_units_Z   1
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  0.767  1.0
  Ba  Ba1  1  0.333  0.667  0.260  1.0
  Li  Li2  1  0.667  0.333  0.266  1.0
  Ni  Ni3  1  0.000  0.000  0.488  1.0
  Ni  Ni4  1  0.000  0.000  0.985  1.0
  O  O5  1  0.847  0.153  0.235  1.0
  O  O6  1  0.700  0.850  0.737  1.0
  O  O7  1  0.150  0.300  0.737  1.0
  O  O8  1  0.847  0.694  0.235  1.0
  O  O9  1  0.150  0.850  0.737  1.0
  O  O10  1  0.306  0.153  0.235  1.0
[/CIF]
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