The compound described by LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Ti(1)O5 square pyramid, corners with three equivalent Ti(2)O5 square pyramids, and  an edgeedge with one Ti(3)O4 tetrahedra. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), 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 8-coordinate geometry to one O(2), one O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate 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 two equivalent Ti(2)O5 square pyramids, corners with three equivalent Ti(3)O4 tetrahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. 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 distorted TiO5 square pyramids that share corners with two equivalent Ti(1)O5 square pyramids,  a cornercorner with one Ti(3)O4 tetrahedra, and corners with three equivalent Li(1)O4 trigonal pyramids. In the third Ti site, Ti(3) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form TiO4 tetrahedra that share  a cornercorner with one Ti(2)O5 square pyramid, corners with three equivalent Ti(1)O5 square pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1), one Ba(3), two equivalent Ba(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Ba(3), two equivalent Ba(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), 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(3), two equivalent 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 Li(1), 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 Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Ba(3), 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   5.915
_cell_length_b   5.911
_cell_length_c   7.874
_cell_angle_alpha   101.139
_cell_angle_beta   78.777
_cell_angle_gamma   120.776
_symmetry_Int_Tables_number   1
_cell_volume   230.588
_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  0.061  0.937  0.058  1.0
  Ba  Ba1  1  0.290  0.707  0.605  1.0
  Ba  Ba2  1  0.676  0.321  0.322  1.0
  Li  Li3  1  0.792  0.205  0.916  1.0
  Ti  Ti4  1  0.966  0.033  0.498  1.0
  Ti  Ti5  1  0.374  0.621  0.155  1.0
  Ti  Ti6  1  0.589  0.411  0.758  1.0
  O  O7  1  0.070  0.454  0.052  1.0
  O  O8  1  0.182  0.310  0.342  1.0
  O  O9  1  0.545  0.928  0.054  1.0
  O  O10  1  0.693  0.819  0.344  1.0
  O  O11  1  0.280  0.207  0.657  1.0
  O  O12  1  0.566  0.432  0.003  1.0
  O  O13  1  0.795  0.722  0.659  1.0
  O  O14  1  0.777  0.225  0.671  1.0
[/CIF]
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The compound described by LiBa3Ti3O8 crystallizes in the triclinic P1 space group. Li(1) is bonded to one O(1), one O(3), one O(6), and one O(8) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Ti(1)O5 square pyramid, corners with three equivalent Ti(2)O5 square pyramids, and  an edgeedge with one Ti(3)O4 tetrahedra. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(2), one O(4), 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 8-coordinate geometry to one O(2), one O(4), two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. In the third Ba site, Ba(3) is bonded in a 10-coordinate 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 two equivalent Ti(2)O5 square pyramids, corners with three equivalent Ti(3)O4 tetrahedra, and  a cornercorner with one Li(1)O4 trigonal pyramid. 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 distorted TiO5 square pyramids that share corners with two equivalent Ti(1)O5 square pyramids,  a cornercorner with one Ti(3)O4 tetrahedra, and corners with three equivalent Li(1)O4 trigonal pyramids. In the third Ti site, Ti(3) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form TiO4 tetrahedra that share  a cornercorner with one Ti(2)O5 square pyramid, corners with three equivalent Ti(1)O5 square pyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1), one Ba(3), two equivalent Ba(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Ba(3), two equivalent Ba(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), 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(3), two equivalent 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 Li(1), 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 Ba(3), two equivalent Ba(2), one Ti(1), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Ba(3), 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   5.915
_cell_length_b   5.911
_cell_length_c   7.874
_cell_angle_alpha   101.139
_cell_angle_beta   78.777
_cell_angle_gamma   120.776
_symmetry_Int_Tables_number   1
_cell_volume   230.588
_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  0.061  0.937  0.058  1.0
  Ba  Ba1  1  0.290  0.707  0.605  1.0
  Ba  Ba2  1  0.676  0.321  0.322  1.0
  Li  Li3  1  0.792  0.205  0.916  1.0
  Ti  Ti4  1  0.966  0.033  0.498  1.0
  Ti  Ti5  1  0.374  0.621  0.155  1.0
  Ti  Ti6  1  0.589  0.411  0.758  1.0
  O  O7  1  0.070  0.454  0.052  1.0
  O  O8  1  0.182  0.310  0.342  1.0
  O  O9  1  0.545  0.928  0.054  1.0
  O  O10  1  0.693  0.819  0.344  1.0
  O  O11  1  0.280  0.207  0.657  1.0
  O  O12  1  0.566  0.432  0.003  1.0
  O  O13  1  0.795  0.722  0.659  1.0
  O  O14  1  0.777  0.225  0.671  1.0
[/CIF]
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