The crystal structure described by LaTi6O12 crystallizes in the monoclinic C2/m space group. La(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(7) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Ti site, Ti(2) is bonded to one O(3), one O(8), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), one O(6), one O(8), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(6), two equivalent O(4), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third O site, O(6) is bonded in a trigonal planar geometry to one Ti(4) and two equivalent Ti(3) atoms. In the fourth O site, O(7) is bonded in a rectangular see-saw-like geometry to one La(1), one Ti(4), and two equivalent Ti(1) atoms. In the fifth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(3) atoms. In the sixth O site, O(1) is bonded in a 3-coordinate geometry to one Ti(4) and two equivalent Ti(1) atoms. In the seventh O site, O(2) is bonded in a rectangular see-saw-like geometry to one La(1), one Ti(2), and two equivalent Ti(3) atoms. In the eighth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_LaTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.272
_cell_length_b   8.272
_cell_length_c   9.789
_cell_angle_alpha   55.129
_cell_angle_beta   55.129
_cell_angle_gamma   65.816
_symmetry_Int_Tables_number   1
_cell_volume   447.388
_cell_formula_units_Z   2
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
  La  La0  1  0.231  0.769  0.000  1.0
  La  La1  1  0.769  0.231  0.000  1.0
  Ti  Ti2  1  0.980  0.310  0.529  1.0
  Ti  Ti3  1  0.829  0.829  0.821  1.0
  Ti  Ti4  1  0.171  0.171  0.179  1.0
  Ti  Ti5  1  0.502  0.832  0.185  1.0
  Ti  Ti6  1  0.020  0.690  0.471  1.0
  Ti  Ti7  1  0.355  0.355  0.466  1.0
  Ti  Ti8  1  0.310  0.980  0.529  1.0
  Ti  Ti9  1  0.645  0.645  0.534  1.0
  Ti  Ti10  1  0.498  0.168  0.815  1.0
  Ti  Ti11  1  0.168  0.498  0.815  1.0
  Ti  Ti12  1  0.832  0.502  0.185  1.0
  Ti  Ti13  1  0.690  0.020  0.471  1.0
  O  O14  1  0.153  0.153  0.663  1.0
  O  O15  1  0.862  0.522  0.949  1.0
  O  O16  1  0.150  0.150  0.393  1.0
  O  O17  1  0.850  0.850  0.607  1.0
  O  O18  1  0.182  0.515  0.606  1.0
  O  O19  1  0.138  0.478  0.051  1.0
  O  O20  1  0.478  0.138  0.051  1.0
  O  O21  1  0.880  0.213  0.270  1.0
  O  O22  1  0.213  0.880  0.270  1.0
  O  O23  1  0.545  0.545  0.279  1.0
  O  O24  1  0.479  0.821  0.670  1.0
  O  O25  1  0.821  0.479  0.670  1.0
  O  O26  1  0.847  0.847  0.337  1.0
  O  O27  1  0.179  0.521  0.330  1.0
  O  O28  1  0.787  0.120  0.730  1.0
  O  O29  1  0.120  0.787  0.730  1.0
  O  O30  1  0.455  0.455  0.721  1.0
  O  O31  1  0.522  0.862  0.949  1.0
  O  O32  1  0.195  0.195  0.947  1.0
  O  O33  1  0.485  0.818  0.394  1.0
  O  O34  1  0.818  0.485  0.394  1.0
  O  O35  1  0.515  0.182  0.606  1.0
  O  O36  1  0.805  0.805  0.053  1.0
  O  O37  1  0.521  0.179  0.330  1.0
[/CIF]
.
The crystal structure described by LaTi6O12 crystallizes in the monoclinic C2/m space group. La(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(7) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Ti site, Ti(2) is bonded to one O(3), one O(8), two equivalent O(2), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Ti site, Ti(3) is bonded to one O(4), one O(5), one O(6), one O(8), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(6), two equivalent O(4), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are eight inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the second O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third O site, O(6) is bonded in a trigonal planar geometry to one Ti(4) and two equivalent Ti(3) atoms. In the fourth O site, O(7) is bonded in a rectangular see-saw-like geometry to one La(1), one Ti(4), and two equivalent Ti(1) atoms. In the fifth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(3) atoms. In the sixth O site, O(1) is bonded in a 3-coordinate geometry to one Ti(4) and two equivalent Ti(1) atoms. In the seventh O site, O(2) is bonded in a rectangular see-saw-like geometry to one La(1), one Ti(2), and two equivalent Ti(3) atoms. In the eighth O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_LaTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.272
_cell_length_b   8.272
_cell_length_c   9.789
_cell_angle_alpha   55.129
_cell_angle_beta   55.129
_cell_angle_gamma   65.816
_symmetry_Int_Tables_number   1
_cell_volume   447.388
_cell_formula_units_Z   2
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
  La  La0  1  0.231  0.769  0.000  1.0
  La  La1  1  0.769  0.231  0.000  1.0
  Ti  Ti2  1  0.980  0.310  0.529  1.0
  Ti  Ti3  1  0.829  0.829  0.821  1.0
  Ti  Ti4  1  0.171  0.171  0.179  1.0
  Ti  Ti5  1  0.502  0.832  0.185  1.0
  Ti  Ti6  1  0.020  0.690  0.471  1.0
  Ti  Ti7  1  0.355  0.355  0.466  1.0
  Ti  Ti8  1  0.310  0.980  0.529  1.0
  Ti  Ti9  1  0.645  0.645  0.534  1.0
  Ti  Ti10  1  0.498  0.168  0.815  1.0
  Ti  Ti11  1  0.168  0.498  0.815  1.0
  Ti  Ti12  1  0.832  0.502  0.185  1.0
  Ti  Ti13  1  0.690  0.020  0.471  1.0
  O  O14  1  0.153  0.153  0.663  1.0
  O  O15  1  0.862  0.522  0.949  1.0
  O  O16  1  0.150  0.150  0.393  1.0
  O  O17  1  0.850  0.850  0.607  1.0
  O  O18  1  0.182  0.515  0.606  1.0
  O  O19  1  0.138  0.478  0.051  1.0
  O  O20  1  0.478  0.138  0.051  1.0
  O  O21  1  0.880  0.213  0.270  1.0
  O  O22  1  0.213  0.880  0.270  1.0
  O  O23  1  0.545  0.545  0.279  1.0
  O  O24  1  0.479  0.821  0.670  1.0
  O  O25  1  0.821  0.479  0.670  1.0
  O  O26  1  0.847  0.847  0.337  1.0
  O  O27  1  0.179  0.521  0.330  1.0
  O  O28  1  0.787  0.120  0.730  1.0
  O  O29  1  0.120  0.787  0.730  1.0
  O  O30  1  0.455  0.455  0.721  1.0
  O  O31  1  0.522  0.862  0.949  1.0
  O  O32  1  0.195  0.195  0.947  1.0
  O  O33  1  0.485  0.818  0.394  1.0
  O  O34  1  0.818  0.485  0.394  1.0
  O  O35  1  0.515  0.182  0.606  1.0
  O  O36  1  0.805  0.805  0.053  1.0
  O  O37  1  0.521  0.179  0.330  1.0
[/CIF]
.