The compound described by Li4BaO3 crystallizes in the orthorhombic Cmc2_1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(5) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(5), one Li(6), one Ba(1), and one Ba(2) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(6), two equivalent Li(3), two equivalent Li(4), one Ba(1), and one Ba(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(5), one Li(6), two equivalent Li(3), two equivalent Li(4), and two equivalent Ba(1) atoms. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(2), two equivalent Li(3), two equivalent Li(4), one Ba(1), and one Ba(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), two equivalent Li(4), and two equivalent Ba(2) atoms. is represented by the CIF card [CIF]
data_BaLi4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.435
_cell_length_b   5.435
_cell_length_c   13.691
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.526
_symmetry_Int_Tables_number   1
_cell_volume   364.997
_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  0.729  0.271  0.342  1.0
  Ba  Ba1  1  0.271  0.729  0.842  1.0
  Ba  Ba2  1  0.773  0.227  0.656  1.0
  Ba  Ba3  1  0.227  0.773  0.156  1.0
  Li  Li4  1  0.916  0.084  0.177  1.0
  Li  Li5  1  0.084  0.916  0.677  1.0
  Li  Li6  1  0.549  0.451  0.158  1.0
  Li  Li7  1  0.451  0.549  0.658  1.0
  Li  Li8  1  0.211  0.436  0.492  1.0
  Li  Li9  1  0.436  0.211  0.992  1.0
  Li  Li10  1  0.055  0.300  0.005  1.0
  Li  Li11  1  0.300  0.055  0.505  1.0
  Li  Li12  1  0.945  0.700  0.505  1.0
  Li  Li13  1  0.700  0.945  0.005  1.0
  Li  Li14  1  0.789  0.564  0.992  1.0
  Li  Li15  1  0.564  0.789  0.492  1.0
  Li  Li16  1  0.416  0.584  0.321  1.0
  Li  Li17  1  0.584  0.416  0.821  1.0
  Li  Li18  1  0.050  0.950  0.342  1.0
  Li  Li19  1  0.950  0.050  0.842  1.0
  O  O20  1  0.746  0.760  0.249  1.0
  O  O21  1  0.760  0.746  0.749  1.0
  O  O22  1  0.062  0.938  0.990  1.0
  O  O23  1  0.938  0.062  0.490  1.0
  O  O24  1  0.247  0.753  0.398  1.0
  O  O25  1  0.753  0.247  0.898  1.0
  O  O26  1  0.240  0.254  0.249  1.0
  O  O27  1  0.254  0.240  0.749  1.0
  O  O28  1  0.569  0.431  0.508  1.0
  O  O29  1  0.431  0.569  0.008  1.0
  O  O30  1  0.743  0.257  0.102  1.0
  O  O31  1  0.257  0.743  0.602  1.0
[/CIF]
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The compound described by Li4BaO3 crystallizes in the orthorhombic Cmc2_1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one O(5) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(1) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(5) atom. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), two equivalent O(1), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(5), one Li(6), one Ba(1), and one Ba(2) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one Li(6), two equivalent Li(3), two equivalent Li(4), one Ba(1), and one Ba(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(5), one Li(6), two equivalent Li(3), two equivalent Li(4), and two equivalent Ba(1) atoms. In the fourth O site, O(4) is bonded in a 7-coordinate geometry to one Li(2), two equivalent Li(3), two equivalent Li(4), one Ba(1), and one Ba(2) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), two equivalent Li(4), and two equivalent Ba(2) atoms. is represented by the CIF card [CIF]
data_BaLi4O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.435
_cell_length_b   5.435
_cell_length_c   13.691
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   115.526
_symmetry_Int_Tables_number   1
_cell_volume   364.997
_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  0.729  0.271  0.342  1.0
  Ba  Ba1  1  0.271  0.729  0.842  1.0
  Ba  Ba2  1  0.773  0.227  0.656  1.0
  Ba  Ba3  1  0.227  0.773  0.156  1.0
  Li  Li4  1  0.916  0.084  0.177  1.0
  Li  Li5  1  0.084  0.916  0.677  1.0
  Li  Li6  1  0.549  0.451  0.158  1.0
  Li  Li7  1  0.451  0.549  0.658  1.0
  Li  Li8  1  0.211  0.436  0.492  1.0
  Li  Li9  1  0.436  0.211  0.992  1.0
  Li  Li10  1  0.055  0.300  0.005  1.0
  Li  Li11  1  0.300  0.055  0.505  1.0
  Li  Li12  1  0.945  0.700  0.505  1.0
  Li  Li13  1  0.700  0.945  0.005  1.0
  Li  Li14  1  0.789  0.564  0.992  1.0
  Li  Li15  1  0.564  0.789  0.492  1.0
  Li  Li16  1  0.416  0.584  0.321  1.0
  Li  Li17  1  0.584  0.416  0.821  1.0
  Li  Li18  1  0.050  0.950  0.342  1.0
  Li  Li19  1  0.950  0.050  0.842  1.0
  O  O20  1  0.746  0.760  0.249  1.0
  O  O21  1  0.760  0.746  0.749  1.0
  O  O22  1  0.062  0.938  0.990  1.0
  O  O23  1  0.938  0.062  0.490  1.0
  O  O24  1  0.247  0.753  0.398  1.0
  O  O25  1  0.753  0.247  0.898  1.0
  O  O26  1  0.240  0.254  0.249  1.0
  O  O27  1  0.254  0.240  0.749  1.0
  O  O28  1  0.569  0.431  0.508  1.0
  O  O29  1  0.431  0.569  0.008  1.0
  O  O30  1  0.743  0.257  0.102  1.0
  O  O31  1  0.257  0.743  0.602  1.0
[/CIF]
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