The material structure described by LiBa2(CO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(5), one O(6), 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 7-coordinate geometry to one O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Li(1), two equivalent Ba(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Li(1), two equivalent Ba(1), and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom. is represented by the CIF file [CIF]
data_Ba2Li(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.357
_cell_length_b   5.558
_cell_length_c   4.530
_cell_angle_alpha   89.998
_cell_angle_beta   114.019
_cell_angle_gamma   90.133
_symmetry_Int_Tables_number   1
_cell_volume   169.201
_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  0.238  0.770  0.861  1.0
  Ba  Ba1  1  0.747  0.270  0.101  1.0
  Li  Li2  1  0.132  0.269  0.956  1.0
  C  C3  1  0.197  0.269  0.497  1.0
  C  C4  1  0.761  0.769  0.497  1.0
  O  O5  1  0.178  0.061  0.325  1.0
  O  O6  1  0.170  0.475  0.321  1.0
  O  O7  1  0.341  0.272  0.808  1.0
  O  O8  1  0.632  0.769  0.196  1.0
  O  O9  1  0.829  0.565  0.642  1.0
  O  O10  1  0.829  0.973  0.642  1.0
[/CIF]
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The material structure described by LiBa2(CO3)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(2), and one O(3) atom. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(4), one O(5), one O(6), 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 7-coordinate geometry to one O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a distorted trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to one Li(1), two equivalent Ba(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted L-shaped geometry to one Li(1), two equivalent Ba(1), and one C(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one C(2) atom. is represented by the CIF file [CIF]
data_Ba2Li(CO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.357
_cell_length_b   5.558
_cell_length_c   4.530
_cell_angle_alpha   89.998
_cell_angle_beta   114.019
_cell_angle_gamma   90.133
_symmetry_Int_Tables_number   1
_cell_volume   169.201
_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  0.238  0.770  0.861  1.0
  Ba  Ba1  1  0.747  0.270  0.101  1.0
  Li  Li2  1  0.132  0.269  0.956  1.0
  C  C3  1  0.197  0.269  0.497  1.0
  C  C4  1  0.761  0.769  0.497  1.0
  O  O5  1  0.178  0.061  0.325  1.0
  O  O6  1  0.170  0.475  0.321  1.0
  O  O7  1  0.341  0.272  0.808  1.0
  O  O8  1  0.632  0.769  0.196  1.0
  O  O9  1  0.829  0.565  0.642  1.0
  O  O10  1  0.829  0.973  0.642  1.0
[/CIF]
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