The crystal structure described by La2Ti3CuO10 crystallizes in the tetragonal I-4m2 space group. La(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent La(1)O12 cuboctahedra, faces with five equivalent La(1)O12 cuboctahedra, and faces with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to four equivalent O(1) atoms to form distorted corner-sharing CuO4 trigonal pyramids. There are five 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 4-coordinate geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form distorted OLa2Ti2 trigonal pyramids that share corners with four equivalent O(4)La4Ti2 octahedra, corners with four equivalent O(3)La2Ti2 trigonal pyramids, and faces with two equivalent O(4)La4Ti2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the fourth O site, O(4) is bonded to four equivalent La(1), one Ti(1), and one Ti(2) atom to form distorted OLa4Ti2 octahedra that share corners with five equivalent O(4)La4Ti2 octahedra, corners with four equivalent O(3)La2Ti2 trigonal pyramids, edges with four equivalent O(4)La4Ti2 octahedra, and faces with two equivalent O(3)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded in a linear geometry to four equivalent La(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2Ti3CuO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.604
_cell_length_b   13.604
_cell_length_c   13.604
_cell_angle_alpha   163.753
_cell_angle_beta   163.753
_cell_angle_gamma   23.056
_symmetry_Int_Tables_number   1
_cell_volume   197.051
_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  0.832  0.332  0.500  1.0
  La  La1  1  0.668  0.168  0.500  1.0
  Ti  Ti2  1  0.090  0.590  0.500  1.0
  Ti  Ti3  1  0.410  0.910  0.500  1.0
  Ti  Ti4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.022  0.522  0.500  1.0
  O  O7  1  0.478  0.978  0.500  1.0
  O  O8  1  0.605  0.605  0.000  1.0
  O  O9  1  0.107  0.107  0.000  1.0
  O  O10  1  0.893  0.893  0.000  1.0
  O  O11  1  0.395  0.395  0.000  1.0
  O  O12  1  0.177  0.677  0.500  1.0
  O  O13  1  0.323  0.823  0.500  1.0
  O  O14  1  0.750  0.750  0.000  1.0
  O  O15  1  0.250  0.250  0.000  1.0
[/CIF]
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The crystal structure described by La2Ti3CuO10 crystallizes in the tetragonal I-4m2 space group. La(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent La(1)O12 cuboctahedra, faces with five equivalent La(1)O12 cuboctahedra, and faces with four equivalent Ti(2)O6 octahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(4) and four equivalent O(5) atoms to form TiO6 octahedra that share corners with four equivalent Ti(2)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to four equivalent O(1) atoms to form distorted corner-sharing CuO4 trigonal pyramids. There are five 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 4-coordinate geometry to two equivalent La(1) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to two equivalent La(1) and two equivalent Ti(1) atoms to form distorted OLa2Ti2 trigonal pyramids that share corners with four equivalent O(4)La4Ti2 octahedra, corners with four equivalent O(3)La2Ti2 trigonal pyramids, and faces with two equivalent O(4)La4Ti2 octahedra. The corner-sharing octahedral tilt angles are 53°. In the fourth O site, O(4) is bonded to four equivalent La(1), one Ti(1), and one Ti(2) atom to form distorted OLa4Ti2 octahedra that share corners with five equivalent O(4)La4Ti2 octahedra, corners with four equivalent O(3)La2Ti2 trigonal pyramids, edges with four equivalent O(4)La4Ti2 octahedra, and faces with two equivalent O(3)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 0-10°. In the fifth O site, O(5) is bonded in a linear geometry to four equivalent La(1) and two equivalent Ti(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La2Ti3CuO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.604
_cell_length_b   13.604
_cell_length_c   13.604
_cell_angle_alpha   163.753
_cell_angle_beta   163.753
_cell_angle_gamma   23.056
_symmetry_Int_Tables_number   1
_cell_volume   197.051
_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  0.832  0.332  0.500  1.0
  La  La1  1  0.668  0.168  0.500  1.0
  Ti  Ti2  1  0.090  0.590  0.500  1.0
  Ti  Ti3  1  0.410  0.910  0.500  1.0
  Ti  Ti4  1  0.250  0.750  0.500  1.0
  Cu  Cu5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.022  0.522  0.500  1.0
  O  O7  1  0.478  0.978  0.500  1.0
  O  O8  1  0.605  0.605  0.000  1.0
  O  O9  1  0.107  0.107  0.000  1.0
  O  O10  1  0.893  0.893  0.000  1.0
  O  O11  1  0.395  0.395  0.000  1.0
  O  O12  1  0.177  0.677  0.500  1.0
  O  O13  1  0.323  0.823  0.500  1.0
  O  O14  1  0.750  0.750  0.000  1.0
  O  O15  1  0.250  0.250  0.000  1.0
[/CIF]
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