The compound described by LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a T-shaped geometry to one O(4), one O(5), and one O(8) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(7), and two equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form distorted TiO4 tetrahedra that share  a cornercorner with one Ti(2)O4 tetrahedra and corners with two equivalent Ti(3)O5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form distorted TiO4 tetrahedra that share  a cornercorner with one Ti(1)O4 tetrahedra and corners with two equivalent Ti(3)O5 trigonal bipyramids. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(8) atom to form distorted corner-sharing TiO5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ba(2), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Ti(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Ba(2), one Ti(1), and one Ti(3) atom. is represented by the CIF file [CIF]
data_Ba3LiTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.604
_cell_length_b   6.468
_cell_length_c   7.467
_cell_angle_alpha   101.441
_cell_angle_beta   91.467
_cell_angle_gamma   116.694
_symmetry_Int_Tables_number   1
_cell_volume   234.997
_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  0.977  0.941  0.040  1.0
  Ba  Ba1  1  0.295  0.590  0.704  1.0
  Ba  Ba2  1  0.699  0.381  0.318  1.0
  Li  Li3  1  0.485  0.991  0.489  1.0
  Ti  Ti4  1  0.968  0.970  0.543  1.0
  Ti  Ti5  1  0.321  0.607  0.175  1.0
  Ti  Ti6  1  0.644  0.288  0.851  1.0
  O  O7  1  0.009  0.524  0.002  1.0
  O  O8  1  0.193  0.384  0.306  1.0
  O  O9  1  0.529  0.048  0.969  1.0
  O  O10  1  0.669  0.840  0.333  1.0
  O  O11  1  0.341  0.177  0.642  1.0
  O  O12  1  0.512  0.507  0.991  1.0
  O  O13  1  0.862  0.727  0.656  1.0
  O  O14  1  0.829  0.192  0.648  1.0
[/CIF]
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The compound described by LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a T-shaped geometry to one O(4), one O(5), and one O(8) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), and two equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), one O(8), and two equivalent O(7) atoms. In the third Ba site, Ba(3) is bonded in a 4-coordinate geometry to one O(1), one O(3), one O(7), and two equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(5), one O(7), and one O(8) atom to form distorted TiO4 tetrahedra that share  a cornercorner with one Ti(2)O4 tetrahedra and corners with two equivalent Ti(3)O5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form distorted TiO4 tetrahedra that share  a cornercorner with one Ti(1)O4 tetrahedra and corners with two equivalent Ti(3)O5 trigonal bipyramids. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(5), one O(6), and one O(8) atom to form distorted corner-sharing TiO5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(2), two equivalent Ba(3), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(3), two equivalent Ba(1), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ba(2), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(2), and one Ti(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Ba(2), one Ti(1), and one Ti(3) atom. is represented by the CIF file [CIF]
data_Ba3LiTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.604
_cell_length_b   6.468
_cell_length_c   7.467
_cell_angle_alpha   101.441
_cell_angle_beta   91.467
_cell_angle_gamma   116.694
_symmetry_Int_Tables_number   1
_cell_volume   234.997
_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  0.977  0.941  0.040  1.0
  Ba  Ba1  1  0.295  0.590  0.704  1.0
  Ba  Ba2  1  0.699  0.381  0.318  1.0
  Li  Li3  1  0.485  0.991  0.489  1.0
  Ti  Ti4  1  0.968  0.970  0.543  1.0
  Ti  Ti5  1  0.321  0.607  0.175  1.0
  Ti  Ti6  1  0.644  0.288  0.851  1.0
  O  O7  1  0.009  0.524  0.002  1.0
  O  O8  1  0.193  0.384  0.306  1.0
  O  O9  1  0.529  0.048  0.969  1.0
  O  O10  1  0.669  0.840  0.333  1.0
  O  O11  1  0.341  0.177  0.642  1.0
  O  O12  1  0.512  0.507  0.991  1.0
  O  O13  1  0.862  0.727  0.656  1.0
  O  O14  1  0.829  0.192  0.648  1.0
[/CIF]
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