The compound described by Li4BaO3 crystallizes in the orthorhombic Cmce space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Ba(1) atoms. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(2), four equivalent Li(3), and two equivalent Ba(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), four equivalent Li(3), and two equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_BaLi4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.452
_cell_length_b   5.452
_cell_length_c   13.707
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.477
_symmetry_Int_Tables_number   1
_cell_volume   367.815
_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  0.979  0.021  0.657  1.0
  Ba  Ba1  1  0.521  0.479  0.157  1.0
  Ba  Ba2  1  0.021  0.979  0.343  1.0
  Ba  Ba3  1  0.479  0.521  0.843  1.0
  Li  Li4  1  0.164  0.836  0.822  1.0
  Li  Li5  1  0.336  0.664  0.322  1.0
  Li  Li6  1  0.798  0.202  0.840  1.0
  Li  Li7  1  0.702  0.298  0.340  1.0
  Li  Li8  1  0.809  0.541  0.506  1.0
  Li  Li9  1  0.041  0.309  0.006  1.0
  Li  Li10  1  0.959  0.691  0.994  1.0
  Li  Li11  1  0.191  0.459  0.494  1.0
  Li  Li12  1  0.541  0.809  0.494  1.0
  Li  Li13  1  0.309  0.041  0.994  1.0
  Li  Li14  1  0.691  0.959  0.006  1.0
  Li  Li15  1  0.459  0.191  0.506  1.0
  Li  Li16  1  0.664  0.336  0.678  1.0
  Li  Li17  1  0.836  0.164  0.178  1.0
  Li  Li18  1  0.298  0.702  0.660  1.0
  Li  Li19  1  0.202  0.798  0.160  1.0
  O  O20  1  0.491  0.009  0.750  1.0
  O  O21  1  0.509  0.991  0.250  1.0
  O  O22  1  0.311  0.689  0.009  1.0
  O  O23  1  0.189  0.811  0.509  1.0
  O  O24  1  0.495  0.505  0.601  1.0
  O  O25  1  0.005  0.995  0.101  1.0
  O  O26  1  0.991  0.509  0.750  1.0
  O  O27  1  0.009  0.491  0.250  1.0
  O  O28  1  0.811  0.189  0.491  1.0
  O  O29  1  0.689  0.311  0.991  1.0
  O  O30  1  0.995  0.005  0.899  1.0
  O  O31  1  0.505  0.495  0.399  1.0
[/CIF]
.
The compound described by Li4BaO3 crystallizes in the orthorhombic Cmce space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Ba(1) atoms. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(2), four equivalent Li(3), and two equivalent Ba(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), four equivalent Li(3), and two equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_BaLi4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.452
_cell_length_b   5.452
_cell_length_c   13.707
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.477
_symmetry_Int_Tables_number   1
_cell_volume   367.815
_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  0.979  0.021  0.657  1.0
  Ba  Ba1  1  0.521  0.479  0.157  1.0
  Ba  Ba2  1  0.021  0.979  0.343  1.0
  Ba  Ba3  1  0.479  0.521  0.843  1.0
  Li  Li4  1  0.164  0.836  0.822  1.0
  Li  Li5  1  0.336  0.664  0.322  1.0
  Li  Li6  1  0.798  0.202  0.840  1.0
  Li  Li7  1  0.702  0.298  0.340  1.0
  Li  Li8  1  0.809  0.541  0.506  1.0
  Li  Li9  1  0.041  0.309  0.006  1.0
  Li  Li10  1  0.959  0.691  0.994  1.0
  Li  Li11  1  0.191  0.459  0.494  1.0
  Li  Li12  1  0.541  0.809  0.494  1.0
  Li  Li13  1  0.309  0.041  0.994  1.0
  Li  Li14  1  0.691  0.959  0.006  1.0
  Li  Li15  1  0.459  0.191  0.506  1.0
  Li  Li16  1  0.664  0.336  0.678  1.0
  Li  Li17  1  0.836  0.164  0.178  1.0
  Li  Li18  1  0.298  0.702  0.660  1.0
  Li  Li19  1  0.202  0.798  0.160  1.0
  O  O20  1  0.491  0.009  0.750  1.0
  O  O21  1  0.509  0.991  0.250  1.0
  O  O22  1  0.311  0.689  0.009  1.0
  O  O23  1  0.189  0.811  0.509  1.0
  O  O24  1  0.495  0.505  0.601  1.0
  O  O25  1  0.005  0.995  0.101  1.0
  O  O26  1  0.991  0.509  0.750  1.0
  O  O27  1  0.009  0.491  0.250  1.0
  O  O28  1  0.811  0.189  0.491  1.0
  O  O29  1  0.689  0.311  0.991  1.0
  O  O30  1  0.995  0.005  0.899  1.0
  O  O31  1  0.505  0.495  0.399  1.0
[/CIF]
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