The material described by LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a square co-planar geometry to one Ba(1), one Ba(2), one O(3), one O(6), 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 8-coordinate geometry to one Li(1), one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Li(1), one O(1), one O(2), one O(4), one O(7), one O(8), and two equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to one O(1), one O(3), one O(5), 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), one O(7), and one O(8) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O6 octahedra and corners with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. 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)O6 octahedra and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom to form a mixture of distorted face and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Ba(1), one Ba(3), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Ba(1), one Ba(3), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Ba(2), one Ba(3), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Ba(2), one Ba(3), 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   5.851
_cell_length_b   5.721
_cell_length_c   7.090
_cell_angle_alpha   88.799
_cell_angle_beta   89.159
_cell_angle_gamma   120.116
_symmetry_Int_Tables_number   1
_cell_volume   205.161
_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  0.058  0.022  0.030  1.0
  Ba  Ba1  1  0.276  0.645  0.637  1.0
  Ba  Ba2  1  0.667  0.333  0.333  1.0
  Li  Li3  1  0.668  0.833  0.833  1.0
  Ti  Ti4  1  0.983  0.011  0.515  1.0
  Ti  Ti5  1  0.350  0.656  0.152  1.0
  Ti  Ti6  1  0.667  0.333  0.833  1.0
  O  O7  1  0.017  0.510  0.004  1.0
  O  O8  1  0.166  0.333  0.333  1.0
  O  O9  1  0.512  0.996  0.998  1.0
  O  O10  1  0.666  0.833  0.333  1.0
  O  O11  1  0.316  0.156  0.662  1.0
  O  O12  1  0.516  0.513  0.995  1.0
  O  O13  1  0.821  0.671  0.669  1.0
  O  O14  1  0.817  0.154  0.672  1.0
[/CIF]
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The material described by LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded in a square co-planar geometry to one Ba(1), one Ba(2), one O(3), one O(6), 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 8-coordinate geometry to one Li(1), one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one Li(1), one O(1), one O(2), one O(4), one O(7), one O(8), and two equivalent O(5) atoms. In the third Ba site, Ba(3) is bonded in a distorted q6 geometry to one O(1), one O(3), one O(5), 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), one O(7), and one O(8) atom to form TiO5 square pyramids that share corners with three equivalent Ti(3)O6 octahedra and corners with two equivalent Ti(2)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. 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)O6 octahedra and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 2-5°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing TiO6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Ti(2), and one Ti(3) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second O site, O(2) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom to form a mixture of distorted face and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Ba(1), one Ba(3), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fifth O site, O(5) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Ba(1), one Ba(3), one Ti(2), and one Ti(3) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Ba(2), one Ba(3), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Ba(2), one Ba(3), 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   5.851
_cell_length_b   5.721
_cell_length_c   7.090
_cell_angle_alpha   88.799
_cell_angle_beta   89.159
_cell_angle_gamma   120.116
_symmetry_Int_Tables_number   1
_cell_volume   205.161
_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  0.058  0.022  0.030  1.0
  Ba  Ba1  1  0.276  0.645  0.637  1.0
  Ba  Ba2  1  0.667  0.333  0.333  1.0
  Li  Li3  1  0.668  0.833  0.833  1.0
  Ti  Ti4  1  0.983  0.011  0.515  1.0
  Ti  Ti5  1  0.350  0.656  0.152  1.0
  Ti  Ti6  1  0.667  0.333  0.833  1.0
  O  O7  1  0.017  0.510  0.004  1.0
  O  O8  1  0.166  0.333  0.333  1.0
  O  O9  1  0.512  0.996  0.998  1.0
  O  O10  1  0.666  0.833  0.333  1.0
  O  O11  1  0.316  0.156  0.662  1.0
  O  O12  1  0.516  0.513  0.995  1.0
  O  O13  1  0.821  0.671  0.669  1.0
  O  O14  1  0.817  0.154  0.672  1.0
[/CIF]
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