The crystal structure described by LaTi2O6 crystallizes in the tetragonal I-42m space group. La(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted linear geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the second O site, O(1) is bonded in a distorted linear geometry to two equivalent La(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LaTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.495
_cell_length_b   5.495
_cell_length_c   5.495
_cell_angle_alpha   120.011
_cell_angle_beta   120.011
_cell_angle_gamma   89.981
_symmetry_Int_Tables_number   1
_cell_volume   117.284
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.750  0.250  0.500  1.0
  O  O3  1  0.519  0.988  0.000  1.0
  O  O4  1  0.481  0.481  0.469  1.0
  O  O5  1  0.012  0.012  0.531  1.0
  O  O6  1  0.988  0.519  0.000  1.0
  O  O7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.000  0.500  0.500  1.0
[/CIF]
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The crystal structure described by LaTi2O6 crystallizes in the tetragonal I-42m space group. La(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-7°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted linear geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the second O site, O(1) is bonded in a distorted linear geometry to two equivalent La(1) and two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_LaTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.495
_cell_length_b   5.495
_cell_length_c   5.495
_cell_angle_alpha   120.011
_cell_angle_beta   120.011
_cell_angle_gamma   89.981
_symmetry_Int_Tables_number   1
_cell_volume   117.284
_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
  La  La0  1  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.750  0.250  0.500  1.0
  O  O3  1  0.519  0.988  0.000  1.0
  O  O4  1  0.481  0.481  0.469  1.0
  O  O5  1  0.012  0.012  0.531  1.0
  O  O6  1  0.988  0.519  0.000  1.0
  O  O7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.000  0.500  0.500  1.0
[/CIF]
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