The material described by La2Ti2CuO8 crystallizes in the tetragonal P-4m2 space group. La(1) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. Cu(1) is bonded to four equivalent O(1) atoms to form distorted corner-sharing CuO4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to five equivalent La(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OLa2Ti2 trigonal pyramids. is represented by the CIF file [CIF]
data_La2Ti2CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.749
_cell_length_b   3.749
_cell_length_c   12.163
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.971
_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  0.500  0.381  1.0
  La  La1  1  0.500  0.000  0.619  1.0
  Ti  Ti2  1  0.000  0.500  0.802  1.0
  Ti  Ti3  1  0.500  0.000  0.198  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.000  0.500  0.951  1.0
  O  O6  1  0.500  0.000  0.049  1.0
  O  O7  1  0.000  0.500  0.577  1.0
  O  O8  1  0.500  0.000  0.423  1.0
  O  O9  1  0.500  0.500  0.238  1.0
  O  O10  1  0.000  0.000  0.758  1.0
  O  O11  1  0.500  0.500  0.762  1.0
  O  O12  1  0.000  0.000  0.242  1.0
[/CIF]
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The material described by La2Ti2CuO8 crystallizes in the tetragonal P-4m2 space group. La(1) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(4), and five equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. Cu(1) is bonded to four equivalent O(1) atoms to form distorted corner-sharing CuO4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to five equivalent La(1) and one Ti(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form distorted corner-sharing OLa2Ti2 trigonal pyramids. is represented by the CIF file [CIF]
data_La2Ti2CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.749
_cell_length_b   3.749
_cell_length_c   12.163
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   170.971
_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  0.500  0.381  1.0
  La  La1  1  0.500  0.000  0.619  1.0
  Ti  Ti2  1  0.000  0.500  0.802  1.0
  Ti  Ti3  1  0.500  0.000  0.198  1.0
  Cu  Cu4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.000  0.500  0.951  1.0
  O  O6  1  0.500  0.000  0.049  1.0
  O  O7  1  0.000  0.500  0.577  1.0
  O  O8  1  0.500  0.000  0.423  1.0
  O  O9  1  0.500  0.500  0.238  1.0
  O  O10  1  0.000  0.000  0.758  1.0
  O  O11  1  0.500  0.500  0.762  1.0
  O  O12  1  0.000  0.000  0.242  1.0
[/CIF]
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