The material described by La2Ti3O9 crystallizes in the monoclinic P2_1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. In the second La site, La(2) is bonded in a 10-coordinate geometry to one O(4), one O(6), one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(9) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Ti site, Ti(2) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 63-68°. In the third Ti site, Ti(3) is bonded to one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Ti(2)O4 tetrahedra, and edges with two equivalent Ti(3)O6 octahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one La(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one La(2) and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one La(2) and two equivalent Ti(3) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(2), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(2), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one La(1), two equivalent La(2), and one Ti(2) atom. is represented by the CIF file [CIF]
data_La2Ti3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.053
_cell_length_b   8.028
_cell_length_c   8.764
_cell_angle_alpha   69.244
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   398.225
_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  0.249  0.788  0.748  1.0
  La  La1  1  0.750  0.806  0.107  1.0
  La  La2  1  0.250  0.194  0.893  1.0
  La  La3  1  0.749  0.212  0.252  1.0
  Ti  Ti4  1  0.250  0.924  0.312  1.0
  Ti  Ti5  1  0.750  0.492  0.829  1.0
  Ti  Ti6  1  0.521  0.515  0.493  1.0
  Ti  Ti7  1  0.021  0.485  0.507  1.0
  Ti  Ti8  1  0.250  0.508  0.171  1.0
  Ti  Ti9  1  0.750  0.076  0.688  1.0
  O  O10  1  0.754  0.000  0.522  1.0
  O  O11  1  0.005  0.002  0.183  1.0
  O  O12  1  0.492  0.004  0.179  1.0
  O  O13  1  0.750  0.631  0.948  1.0
  O  O14  1  0.253  0.671  0.415  1.0
  O  O15  1  0.743  0.670  0.418  1.0
  O  O16  1  0.015  0.540  0.710  1.0
  O  O17  1  0.484  0.534  0.712  1.0
  O  O18  1  0.254  0.735  0.036  1.0
  O  O19  1  0.754  0.265  0.964  1.0
  O  O20  1  0.984  0.466  0.288  1.0
  O  O21  1  0.515  0.460  0.290  1.0
  O  O22  1  0.243  0.330  0.582  1.0
  O  O23  1  0.753  0.329  0.585  1.0
  O  O24  1  0.250  0.369  0.052  1.0
  O  O25  1  0.992  0.996  0.821  1.0
  O  O26  1  0.505  0.998  0.817  1.0
  O  O27  1  0.254  1.000  0.478  1.0
[/CIF]
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The material described by La2Ti3O9 crystallizes in the monoclinic P2_1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(7), one O(8), and one O(9) atom. In the second La site, La(2) is bonded in a 10-coordinate geometry to one O(4), one O(6), one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(9) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Ti site, Ti(2) is bonded to one O(4), one O(7), one O(8), and one O(9) atom to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 63-68°. In the third Ti site, Ti(3) is bonded to one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O4 tetrahedra, corners with two equivalent Ti(2)O4 tetrahedra, and edges with two equivalent Ti(3)O6 octahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one La(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(1), two equivalent La(2), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one La(2) and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(3) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one La(2) and two equivalent Ti(3) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one La(1), one La(2), one Ti(2), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(2), and one Ti(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one La(1), two equivalent La(2), and one Ti(2) atom. is represented by the CIF file [CIF]
data_La2Ti3O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.053
_cell_length_b   8.028
_cell_length_c   8.764
_cell_angle_alpha   69.244
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   398.225
_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  0.249  0.788  0.748  1.0
  La  La1  1  0.750  0.806  0.107  1.0
  La  La2  1  0.250  0.194  0.893  1.0
  La  La3  1  0.749  0.212  0.252  1.0
  Ti  Ti4  1  0.250  0.924  0.312  1.0
  Ti  Ti5  1  0.750  0.492  0.829  1.0
  Ti  Ti6  1  0.521  0.515  0.493  1.0
  Ti  Ti7  1  0.021  0.485  0.507  1.0
  Ti  Ti8  1  0.250  0.508  0.171  1.0
  Ti  Ti9  1  0.750  0.076  0.688  1.0
  O  O10  1  0.754  0.000  0.522  1.0
  O  O11  1  0.005  0.002  0.183  1.0
  O  O12  1  0.492  0.004  0.179  1.0
  O  O13  1  0.750  0.631  0.948  1.0
  O  O14  1  0.253  0.671  0.415  1.0
  O  O15  1  0.743  0.670  0.418  1.0
  O  O16  1  0.015  0.540  0.710  1.0
  O  O17  1  0.484  0.534  0.712  1.0
  O  O18  1  0.254  0.735  0.036  1.0
  O  O19  1  0.754  0.265  0.964  1.0
  O  O20  1  0.984  0.466  0.288  1.0
  O  O21  1  0.515  0.460  0.290  1.0
  O  O22  1  0.243  0.330  0.582  1.0
  O  O23  1  0.753  0.329  0.585  1.0
  O  O24  1  0.250  0.369  0.052  1.0
  O  O25  1  0.992  0.996  0.821  1.0
  O  O26  1  0.505  0.998  0.817  1.0
  O  O27  1  0.254  1.000  0.478  1.0
[/CIF]
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