The crystal structure described by LiBa2(NiO3)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(1), one Ba(1), one Ba(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and face-sharing OBa2LiNi2 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one 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   5.752
_cell_length_b   6.035
_cell_length_c   5.073
_cell_angle_alpha   102.819
_cell_angle_beta   90.000
_cell_angle_gamma   118.456
_symmetry_Int_Tables_number   1
_cell_volume   149.810
_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  0.629  0.258  0.864  1.0
  Ba  Ba1  1  0.335  0.671  0.250  1.0
  Li  Li2  1  0.795  0.589  0.496  1.0
  Ni  Ni3  1  0.015  0.030  0.485  1.0
  Ni  Ni4  1  0.005  0.010  0.984  1.0
  O  O5  1  0.857  0.161  0.273  1.0
  O  O6  1  0.722  0.866  0.686  1.0
  O  O7  1  0.159  0.318  0.787  1.0
  O  O8  1  0.858  0.716  0.191  1.0
  O  O9  1  0.144  0.866  0.686  1.0
  O  O10  1  0.304  0.161  0.273  1.0
[/CIF]
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The crystal structure described by LiBa2(NiO3)2 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(2) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form face-sharing NiO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded to one Li(1), one Ba(1), one Ba(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and face-sharing OBa2LiNi2 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Ni(1), and one Ni(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one 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   5.752
_cell_length_b   6.035
_cell_length_c   5.073
_cell_angle_alpha   102.819
_cell_angle_beta   90.000
_cell_angle_gamma   118.456
_symmetry_Int_Tables_number   1
_cell_volume   149.810
_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  0.629  0.258  0.864  1.0
  Ba  Ba1  1  0.335  0.671  0.250  1.0
  Li  Li2  1  0.795  0.589  0.496  1.0
  Ni  Ni3  1  0.015  0.030  0.485  1.0
  Ni  Ni4  1  0.005  0.010  0.984  1.0
  O  O5  1  0.857  0.161  0.273  1.0
  O  O6  1  0.722  0.866  0.686  1.0
  O  O7  1  0.159  0.318  0.787  1.0
  O  O8  1  0.858  0.716  0.191  1.0
  O  O9  1  0.144  0.866  0.686  1.0
  O  O10  1  0.304  0.161  0.273  1.0
[/CIF]
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