The material structure described by La2Ti3(AgO5)2 crystallizes in the tetragonal I4/mmm space group. La(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) 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(3), and four equivalent O(2) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(4) 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. Ag(1) is bonded to five equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing AgO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ti(1) and five equivalent Ag(1) atoms. In the second O site, O(2) 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(3)La4Ti2 octahedra, corners with four equivalent O(2)La2Ti2 trigonal pyramids, edges with four equivalent O(2)La2Ti2 trigonal pyramids, and faces with two equivalent O(3)La4Ti2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third O site, O(3) 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(3)La4Ti2 octahedra, corners with eight equivalent O(2)La2Ti2 trigonal pyramids, edges with four equivalent O(3)La4Ti2 octahedra, and faces with four equivalent O(2)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded in a linear geometry to four equivalent La(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_La2Ti3(AgO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.883
_cell_length_b   14.883
_cell_length_c   14.883
_cell_angle_alpha   165.083
_cell_angle_beta   165.083
_cell_angle_gamma   21.156
_symmetry_Int_Tables_number   1
_cell_volume   218.433
_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  0.426  0.426  0.000  1.0
  La  La1  1  0.574  0.574  0.000  1.0
  Ti  Ti2  1  0.854  0.854  0.000  1.0
  Ti  Ti3  1  0.146  0.146  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ag  Ag5  1  0.285  0.285  0.000  1.0
  Ag  Ag6  1  0.715  0.715  0.000  1.0
  O  O7  1  0.793  0.793  0.000  1.0
  O  O8  1  0.207  0.207  0.000  1.0
  O  O9  1  0.369  0.869  0.500  1.0
  O  O10  1  0.869  0.369  0.500  1.0
  O  O11  1  0.631  0.131  0.500  1.0
  O  O12  1  0.131  0.631  0.500  1.0
  O  O13  1  0.933  0.933  0.000  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.500  0.000  0.500  1.0
  O  O16  1  0.067  0.067  0.000  1.0
[/CIF]
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The material structure described by La2Ti3(AgO5)2 crystallizes in the tetragonal I4/mmm space group. La(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) 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(3), and four equivalent O(2) atoms. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(4) 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. Ag(1) is bonded to five equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing AgO5 square pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ti(1) and five equivalent Ag(1) atoms. In the second O site, O(2) 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(3)La4Ti2 octahedra, corners with four equivalent O(2)La2Ti2 trigonal pyramids, edges with four equivalent O(2)La2Ti2 trigonal pyramids, and faces with two equivalent O(3)La4Ti2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the third O site, O(3) 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(3)La4Ti2 octahedra, corners with eight equivalent O(2)La2Ti2 trigonal pyramids, edges with four equivalent O(3)La4Ti2 octahedra, and faces with four equivalent O(2)La2Ti2 trigonal pyramids. The corner-sharing octahedral tilt angles range from 0-9°. In the fourth O site, O(4) is bonded in a linear geometry to four equivalent La(1) and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_La2Ti3(AgO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.883
_cell_length_b   14.883
_cell_length_c   14.883
_cell_angle_alpha   165.083
_cell_angle_beta   165.083
_cell_angle_gamma   21.156
_symmetry_Int_Tables_number   1
_cell_volume   218.433
_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  0.426  0.426  0.000  1.0
  La  La1  1  0.574  0.574  0.000  1.0
  Ti  Ti2  1  0.854  0.854  0.000  1.0
  Ti  Ti3  1  0.146  0.146  0.000  1.0
  Ti  Ti4  1  0.000  0.000  0.000  1.0
  Ag  Ag5  1  0.285  0.285  0.000  1.0
  Ag  Ag6  1  0.715  0.715  0.000  1.0
  O  O7  1  0.793  0.793  0.000  1.0
  O  O8  1  0.207  0.207  0.000  1.0
  O  O9  1  0.369  0.869  0.500  1.0
  O  O10  1  0.869  0.369  0.500  1.0
  O  O11  1  0.631  0.131  0.500  1.0
  O  O12  1  0.131  0.631  0.500  1.0
  O  O13  1  0.933  0.933  0.000  1.0
  O  O14  1  0.000  0.500  0.500  1.0
  O  O15  1  0.500  0.000  0.500  1.0
  O  O16  1  0.067  0.067  0.000  1.0
[/CIF]
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