The material described by LiBa3Ti3O8 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a trigonal planar geometry to one O(5) and two equivalent O(2) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a trigonal non-coplanar geometry to one O(5) and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TiO5 square pyramids. The corner-sharing octahedral tilt angles range from 10-11°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. There are five inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(3), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) 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 fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3LiTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.947
_cell_length_c   7.673
_cell_angle_alpha   100.279
_cell_angle_beta   79.737
_cell_angle_gamma   120.968
_symmetry_Int_Tables_number   1
_cell_volume   227.723
_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  0.991  0.008  0.029  1.0
  Ba  Ba1  1  0.363  0.637  0.704  1.0
  Ba  Ba2  1  0.616  0.384  0.282  1.0
  Li  Li3  1  0.842  0.158  0.446  1.0
  Ti  Ti4  1  0.061  0.938  0.589  1.0
  Ti  Ti5  1  0.317  0.683  0.158  1.0
  Ti  Ti6  1  0.681  0.318  0.847  1.0
  O  O7  1  0.982  0.519  0.986  1.0
  O  O8  1  0.111  0.413  0.297  1.0
  O  O9  1  0.480  0.018  0.986  1.0
  O  O10  1  0.587  0.890  0.297  1.0
  O  O11  1  0.393  0.134  0.658  1.0
  O  O12  1  0.488  0.512  0.984  1.0
  O  O13  1  0.866  0.607  0.658  1.0
  O  O14  1  0.881  0.118  0.680  1.0
[/CIF]
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The material described by LiBa3Ti3O8 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a trigonal planar geometry to one O(5) and two equivalent O(2) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(5), and four equivalent O(3) atoms. In the third Ba site, Ba(3) is bonded in a 9-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a trigonal non-coplanar geometry to one O(5) and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TiO5 square pyramids. The corner-sharing octahedral tilt angles range from 10-11°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms to form corner-sharing TiO6 octahedra. There are five inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(3), and one Ti(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the fourth O site, O(4) 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 fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3LiTi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.947
_cell_length_c   7.673
_cell_angle_alpha   100.279
_cell_angle_beta   79.737
_cell_angle_gamma   120.968
_symmetry_Int_Tables_number   1
_cell_volume   227.723
_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  0.991  0.008  0.029  1.0
  Ba  Ba1  1  0.363  0.637  0.704  1.0
  Ba  Ba2  1  0.616  0.384  0.282  1.0
  Li  Li3  1  0.842  0.158  0.446  1.0
  Ti  Ti4  1  0.061  0.938  0.589  1.0
  Ti  Ti5  1  0.317  0.683  0.158  1.0
  Ti  Ti6  1  0.681  0.318  0.847  1.0
  O  O7  1  0.982  0.519  0.986  1.0
  O  O8  1  0.111  0.413  0.297  1.0
  O  O9  1  0.480  0.018  0.986  1.0
  O  O10  1  0.587  0.890  0.297  1.0
  O  O11  1  0.393  0.134  0.658  1.0
  O  O12  1  0.488  0.512  0.984  1.0
  O  O13  1  0.866  0.607  0.658  1.0
  O  O14  1  0.881  0.118  0.680  1.0
[/CIF]
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