The material described by LaTi2O6 crystallizes in the tetragonal P4/mmm 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 four equivalent La(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted 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 0-23°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to four equivalent La(1) and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OLa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a linear geometry to 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   3.840
_cell_length_b   3.840
_cell_length_c   8.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.738
_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  0.500  1.0
  Ti  Ti1  1  0.500  0.500  0.773  1.0
  Ti  Ti2  1  0.500  0.500  0.227  1.0
  O  O3  1  0.500  0.000  0.724  1.0
  O  O4  1  0.000  0.500  0.724  1.0
  O  O5  1  0.500  0.000  0.276  1.0
  O  O6  1  0.000  0.500  0.276  1.0
  O  O7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by LaTi2O6 crystallizes in the tetragonal P4/mmm 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 four equivalent La(1)O12 cuboctahedra, faces with four equivalent La(1)O12 cuboctahedra, and faces with eight equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form distorted 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 0-23°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to four equivalent La(1) and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OLa4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a linear geometry to 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   3.840
_cell_length_b   3.840
_cell_length_c   8.054
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.738
_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  0.500  1.0
  Ti  Ti1  1  0.500  0.500  0.773  1.0
  Ti  Ti2  1  0.500  0.500  0.227  1.0
  O  O3  1  0.500  0.000  0.724  1.0
  O  O4  1  0.000  0.500  0.724  1.0
  O  O5  1  0.500  0.000  0.276  1.0
  O  O6  1  0.000  0.500  0.276  1.0
  O  O7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.500  0.500  0.000  1.0
[/CIF]
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