The crystal structure described by LiBa3Ti3O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form TiO5 square pyramids that share corners with three equivalent Ti(2)O6 octahedra and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing TiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ba(1), one Ba(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and face-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to one Ba(2), three equivalent Ba(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_Ba3LiTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   5.985
_cell_length_c   7.141
_cell_angle_alpha   85.660
_cell_angle_beta   94.340
_cell_angle_gamma   122.977
_symmetry_Int_Tables_number   1
_cell_volume   213.821
_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  0.970  0.030  0.029  1.0
  Ba  Ba1  1  0.363  0.637  0.638  1.0
  Ba  Ba2  1  0.667  0.333  0.333  1.0
  Li  Li3  1  0.167  0.833  0.833  1.0
  Ti  Ti4  1  0.983  0.017  0.521  1.0
  Ti  Ti5  1  0.351  0.649  0.146  1.0
  Ti  Ti6  1  0.667  0.333  0.833  1.0
  O  O7  1  0.007  0.512  0.000  1.0
  O  O8  1  0.167  0.333  0.333  1.0
  O  O9  1  0.488  0.993  0.000  1.0
  O  O10  1  0.667  0.833  0.333  1.0
  O  O11  1  0.327  0.155  0.667  1.0
  O  O12  1  0.498  0.502  0.998  1.0
  O  O13  1  0.845  0.673  0.667  1.0
  O  O14  1  0.835  0.165  0.668  1.0
[/CIF]
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The crystal structure described by LiBa3Ti3O8 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a distorted q6 geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form TiO5 square pyramids that share corners with three equivalent Ti(2)O6 octahedra and corners with two equivalent Ti(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-9°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form corner-sharing TiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ba(1), one Ba(2), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and face-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the third O site, O(3) is bonded to one Ba(2), three equivalent Ba(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_Ba3LiTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.985
_cell_length_b   5.985
_cell_length_c   7.141
_cell_angle_alpha   85.660
_cell_angle_beta   94.340
_cell_angle_gamma   122.977
_symmetry_Int_Tables_number   1
_cell_volume   213.821
_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  0.970  0.030  0.029  1.0
  Ba  Ba1  1  0.363  0.637  0.638  1.0
  Ba  Ba2  1  0.667  0.333  0.333  1.0
  Li  Li3  1  0.167  0.833  0.833  1.0
  Ti  Ti4  1  0.983  0.017  0.521  1.0
  Ti  Ti5  1  0.351  0.649  0.146  1.0
  Ti  Ti6  1  0.667  0.333  0.833  1.0
  O  O7  1  0.007  0.512  0.000  1.0
  O  O8  1  0.167  0.333  0.333  1.0
  O  O9  1  0.488  0.993  0.000  1.0
  O  O10  1  0.667  0.833  0.333  1.0
  O  O11  1  0.327  0.155  0.667  1.0
  O  O12  1  0.498  0.502  0.998  1.0
  O  O13  1  0.845  0.673  0.667  1.0
  O  O14  1  0.835  0.165  0.668  1.0
[/CIF]
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