The material structure described by LiBaBO3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Ba(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(3), and three equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ba(1), and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Ba(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Ba(1), and one B(1) atom. is represented by the CIF file [CIF]
data_BaLiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.195
_cell_length_b   6.591
_cell_length_c   7.577
_cell_angle_alpha   61.624
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.173
_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  0.360  0.825  0.340  1.0
  Ba  Ba1  1  0.860  0.175  0.160  1.0
  Ba  Ba2  1  0.640  0.175  0.660  1.0
  Ba  Ba3  1  0.140  0.825  0.840  1.0
  Li  Li4  1  0.427  0.405  0.197  1.0
  Li  Li5  1  0.927  0.595  0.303  1.0
  Li  Li6  1  0.573  0.595  0.803  1.0
  Li  Li7  1  0.073  0.405  0.697  1.0
  B  B8  1  0.661  0.712  0.082  1.0
  B  B9  1  0.161  0.288  0.418  1.0
  B  B10  1  0.339  0.288  0.918  1.0
  B  B11  1  0.839  0.712  0.582  1.0
  O  O12  1  0.184  0.144  0.977  1.0
  O  O13  1  0.160  0.483  0.229  1.0
  O  O14  1  0.840  0.517  0.771  1.0
  O  O15  1  0.340  0.483  0.729  1.0
  O  O16  1  0.006  0.243  0.540  1.0
  O  O17  1  0.506  0.757  0.960  1.0
  O  O18  1  0.994  0.757  0.460  1.0
  O  O19  1  0.494  0.243  0.040  1.0
  O  O20  1  0.816  0.856  0.023  1.0
  O  O21  1  0.316  0.144  0.477  1.0
  O  O22  1  0.660  0.517  0.271  1.0
  O  O23  1  0.684  0.856  0.523  1.0
[/CIF]
.
The material structure described by LiBaBO3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. Ba(1) is bonded in a 6-coordinate geometry to one O(2), two equivalent O(3), and three equivalent O(1) atoms. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Ba(1), and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Li(1), one Ba(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Ba(1), and one B(1) atom. is represented by the CIF file [CIF]
data_BaLiBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.195
_cell_length_b   6.591
_cell_length_c   7.577
_cell_angle_alpha   61.624
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   316.173
_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  0.360  0.825  0.340  1.0
  Ba  Ba1  1  0.860  0.175  0.160  1.0
  Ba  Ba2  1  0.640  0.175  0.660  1.0
  Ba  Ba3  1  0.140  0.825  0.840  1.0
  Li  Li4  1  0.427  0.405  0.197  1.0
  Li  Li5  1  0.927  0.595  0.303  1.0
  Li  Li6  1  0.573  0.595  0.803  1.0
  Li  Li7  1  0.073  0.405  0.697  1.0
  B  B8  1  0.661  0.712  0.082  1.0
  B  B9  1  0.161  0.288  0.418  1.0
  B  B10  1  0.339  0.288  0.918  1.0
  B  B11  1  0.839  0.712  0.582  1.0
  O  O12  1  0.184  0.144  0.977  1.0
  O  O13  1  0.160  0.483  0.229  1.0
  O  O14  1  0.840  0.517  0.771  1.0
  O  O15  1  0.340  0.483  0.729  1.0
  O  O16  1  0.006  0.243  0.540  1.0
  O  O17  1  0.506  0.757  0.960  1.0
  O  O18  1  0.994  0.757  0.460  1.0
  O  O19  1  0.494  0.243  0.040  1.0
  O  O20  1  0.816  0.856  0.023  1.0
  O  O21  1  0.316  0.144  0.477  1.0
  O  O22  1  0.660  0.517  0.271  1.0
  O  O23  1  0.684  0.856  0.523  1.0
[/CIF]
.