The material structure described by Li2BaNiO3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Ba(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Ni(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Li(1), one Ba(1), and one Ni(1) atom to form distorted edge-sharing OBaLi4Ni octahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Li(1), two equivalent Ba(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_BaLi2NiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.909
_cell_length_b   7.146
_cell_length_c   8.011
_cell_angle_alpha   90.011
_cell_angle_beta   89.998
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   395.520
_cell_formula_units_Z   4
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  0.250  0.654  0.038  1.0
  Ba  Ba1  1  0.750  0.154  0.462  1.0
  Ba  Ba2  1  0.250  0.846  0.538  1.0
  Ba  Ba3  1  0.750  0.346  0.962  1.0
  Li  Li4  1  0.035  0.049  0.142  1.0
  Li  Li5  1  0.465  0.049  0.142  1.0
  Li  Li6  1  0.964  0.549  0.358  1.0
  Li  Li7  1  0.536  0.549  0.358  1.0
  Li  Li8  1  0.036  0.451  0.642  1.0
  Li  Li9  1  0.464  0.451  0.642  1.0
  Li  Li10  1  0.535  0.951  0.858  1.0
  Li  Li11  1  0.965  0.951  0.858  1.0
  Ni  Ni12  1  0.250  0.317  0.312  1.0
  Ni  Ni13  1  0.750  0.683  0.688  1.0
  Ni  Ni14  1  0.750  0.816  0.188  1.0
  Ni  Ni15  1  0.250  0.184  0.812  1.0
  O  O16  1  0.750  0.996  0.014  1.0
  O  O17  1  0.250  0.496  0.486  1.0
  O  O18  1  0.750  0.504  0.514  1.0
  O  O19  1  0.250  0.004  0.986  1.0
  O  O20  1  0.502  0.813  0.280  1.0
  O  O21  1  0.998  0.813  0.280  1.0
  O  O22  1  0.002  0.313  0.220  1.0
  O  O23  1  0.498  0.313  0.220  1.0
  O  O24  1  0.502  0.687  0.780  1.0
  O  O25  1  0.998  0.687  0.780  1.0
  O  O26  1  0.002  0.187  0.720  1.0
  O  O27  1  0.498  0.187  0.720  1.0
[/CIF]
.
The material structure described by Li2BaNiO3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. Ba(1) is bonded in a 5-coordinate geometry to one O(1) and four equivalent O(2) atoms. Ni(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Li(1), one Ba(1), and one Ni(1) atom to form distorted edge-sharing OBaLi4Ni octahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Li(1), two equivalent Ba(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_BaLi2NiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.909
_cell_length_b   7.146
_cell_length_c   8.011
_cell_angle_alpha   90.011
_cell_angle_beta   89.998
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   395.520
_cell_formula_units_Z   4
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  0.250  0.654  0.038  1.0
  Ba  Ba1  1  0.750  0.154  0.462  1.0
  Ba  Ba2  1  0.250  0.846  0.538  1.0
  Ba  Ba3  1  0.750  0.346  0.962  1.0
  Li  Li4  1  0.035  0.049  0.142  1.0
  Li  Li5  1  0.465  0.049  0.142  1.0
  Li  Li6  1  0.964  0.549  0.358  1.0
  Li  Li7  1  0.536  0.549  0.358  1.0
  Li  Li8  1  0.036  0.451  0.642  1.0
  Li  Li9  1  0.464  0.451  0.642  1.0
  Li  Li10  1  0.535  0.951  0.858  1.0
  Li  Li11  1  0.965  0.951  0.858  1.0
  Ni  Ni12  1  0.250  0.317  0.312  1.0
  Ni  Ni13  1  0.750  0.683  0.688  1.0
  Ni  Ni14  1  0.750  0.816  0.188  1.0
  Ni  Ni15  1  0.250  0.184  0.812  1.0
  O  O16  1  0.750  0.996  0.014  1.0
  O  O17  1  0.250  0.496  0.486  1.0
  O  O18  1  0.750  0.504  0.514  1.0
  O  O19  1  0.250  0.004  0.986  1.0
  O  O20  1  0.502  0.813  0.280  1.0
  O  O21  1  0.998  0.813  0.280  1.0
  O  O22  1  0.002  0.313  0.220  1.0
  O  O23  1  0.498  0.313  0.220  1.0
  O  O24  1  0.502  0.687  0.780  1.0
  O  O25  1  0.998  0.687  0.780  1.0
  O  O26  1  0.002  0.187  0.720  1.0
  O  O27  1  0.498  0.187  0.720  1.0
[/CIF]
.