The compound described by LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(4), one O(7), and one O(8) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(4), one O(5), one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(6), one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form distorted corner-sharing TiO4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O5 square pyramids and corners with two equivalent Ti(1)O4 tetrahedra. 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(7) atom to form distorted TiO5 square pyramids that share corners with three equivalent Ti(2)O5 square pyramids and  a cornercorner with one Ti(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), 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), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one Ba(3), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one Ba(3), and one Ti(1) atom. is represented by the CIF card [CIF]
data_Ba3LiTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.079
_cell_length_b   6.089
_cell_length_c   7.362
_cell_angle_alpha   86.760
_cell_angle_beta   98.002
_cell_angle_gamma   123.236
_symmetry_Int_Tables_number   1
_cell_volume   225.656
_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  0.983  0.007  0.981  1.0
  Ba  Ba1  1  0.243  0.667  0.715  1.0
  Ba  Ba2  1  0.708  0.353  0.327  1.0
  Li  Li3  1  0.602  0.716  0.510  1.0
  Ti  Ti4  1  0.065  0.099  0.487  1.0
  Ti  Ti5  1  0.371  0.687  0.154  1.0
  Ti  Ti6  1  0.628  0.352  0.865  1.0
  O  O7  1  0.985  0.487  0.019  1.0
  O  O8  1  0.261  0.416  0.370  1.0
  O  O9  1  0.487  0.999  0.015  1.0
  O  O10  1  0.762  0.873  0.303  1.0
  O  O11  1  0.315  0.131  0.686  1.0
  O  O12  1  0.481  0.486  0.003  1.0
  O  O13  1  0.778  0.608  0.689  1.0
  O  O14  1  0.839  0.120  0.626  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 4-coordinate geometry to one O(2), one O(4), one O(7), and one O(8) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(4), one O(5), one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(6), one O(7), one O(8), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), and one O(8) atom to form distorted corner-sharing TiO4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(6) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O5 square pyramids and corners with two equivalent Ti(1)O4 tetrahedra. 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(7) atom to form distorted TiO5 square pyramids that share corners with three equivalent Ti(2)O5 square pyramids and  a cornercorner with one Ti(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), 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), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(2), one Ti(1), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one Ba(3), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Ba(1), one Ba(2), one Ba(3), and one Ti(1) atom. is represented by the CIF card [CIF]
data_Ba3LiTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.079
_cell_length_b   6.089
_cell_length_c   7.362
_cell_angle_alpha   86.760
_cell_angle_beta   98.002
_cell_angle_gamma   123.236
_symmetry_Int_Tables_number   1
_cell_volume   225.656
_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  0.983  0.007  0.981  1.0
  Ba  Ba1  1  0.243  0.667  0.715  1.0
  Ba  Ba2  1  0.708  0.353  0.327  1.0
  Li  Li3  1  0.602  0.716  0.510  1.0
  Ti  Ti4  1  0.065  0.099  0.487  1.0
  Ti  Ti5  1  0.371  0.687  0.154  1.0
  Ti  Ti6  1  0.628  0.352  0.865  1.0
  O  O7  1  0.985  0.487  0.019  1.0
  O  O8  1  0.261  0.416  0.370  1.0
  O  O9  1  0.487  0.999  0.015  1.0
  O  O10  1  0.762  0.873  0.303  1.0
  O  O11  1  0.315  0.131  0.686  1.0
  O  O12  1  0.481  0.486  0.003  1.0
  O  O13  1  0.778  0.608  0.689  1.0
  O  O14  1  0.839  0.120  0.626  1.0
[/CIF]
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