The structure described by LiBa2(NiO3)2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded in a 3-coordinate geometry to one Ni(2) and three equivalent O(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa3Ni2 square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Ba2Li(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.775
_cell_length_b   5.775
_cell_length_c   7.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   209.922
_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  0.892  1.0
  Ba  Ba1  1  0.333  0.667  0.130  1.0
  Li  Li2  1  0.000  0.000  0.695  1.0
  Ni  Ni3  1  0.000  0.000  0.004  1.0
  Ni  Ni4  1  0.000  0.000  0.326  1.0
  O  O5  1  0.847  0.153  0.180  1.0
  O  O6  1  0.700  0.850  0.852  1.0
  O  O7  1  0.150  0.300  0.852  1.0
  O  O8  1  0.847  0.694  0.180  1.0
  O  O9  1  0.150  0.850  0.852  1.0
  O  O10  1  0.306  0.153  0.180  1.0
[/CIF]
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The structure described by LiBa2(NiO3)2 crystallizes in the trigonal P3m1 space group. Li(1) is bonded in a 3-coordinate geometry to one Ni(2) and three equivalent O(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent O(2) and six equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in an octahedral geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted corner, face, and edge-sharing OBa3Ni2 square pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Ba2Li(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.775
_cell_length_b   5.775
_cell_length_c   7.267
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   209.922
_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  0.892  1.0
  Ba  Ba1  1  0.333  0.667  0.130  1.0
  Li  Li2  1  0.000  0.000  0.695  1.0
  Ni  Ni3  1  0.000  0.000  0.004  1.0
  Ni  Ni4  1  0.000  0.000  0.326  1.0
  O  O5  1  0.847  0.153  0.180  1.0
  O  O6  1  0.700  0.850  0.852  1.0
  O  O7  1  0.150  0.300  0.852  1.0
  O  O8  1  0.847  0.694  0.180  1.0
  O  O9  1  0.150  0.850  0.852  1.0
  O  O10  1  0.306  0.153  0.180  1.0
[/CIF]
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