The crystal structure described by LaY3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-40°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-38°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(1), one Y(1), one Y(3), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one Y(1), one Y(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Y(1), one Y(2), one Y(3), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), one Y(2), one Y(3), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to one La(1), one Y(1), and two equivalent Ti(2) atoms to form distorted corner-sharing OLaYTi2 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(1), one Y(1), and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded to one Y(2), one Y(3), and two equivalent Ti(2) atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent O(5)LaYTi2 tetrahedra and corners with two equivalent O(8)Y2Ti2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Y(2), one Y(3), and two equivalent Ti(1) atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaY3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.751
_cell_length_b   5.399
_cell_length_c   5.736
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.044
_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  0.483  0.435  1.0
  Y  Y1  1  0.000  0.022  0.930  1.0
  Y  Y2  1  0.500  0.521  0.574  1.0
  Y  Y3  1  0.500  0.982  0.071  1.0
  Ti  Ti4  1  0.254  0.000  0.501  1.0
  Ti  Ti5  1  0.747  0.499  0.000  1.0
  Ti  Ti6  1  0.746  0.000  0.501  1.0
  Ti  Ti7  1  0.253  0.499  0.000  1.0
  O  O8  1  0.199  0.184  0.191  1.0
  O  O9  1  0.797  0.301  0.707  1.0
  O  O10  1  0.692  0.805  0.801  1.0
  O  O11  1  0.309  0.691  0.303  1.0
  O  O12  1  0.308  0.805  0.801  1.0
  O  O13  1  0.691  0.691  0.303  1.0
  O  O14  1  0.801  0.184  0.191  1.0
  O  O15  1  0.203  0.301  0.707  1.0
  O  O16  1  0.000  0.615  0.023  1.0
  O  O17  1  0.000  0.912  0.541  1.0
  O  O18  1  0.500  0.386  0.960  1.0
  O  O19  1  0.500  0.119  0.457  1.0
[/CIF]
.
The crystal structure described by LaY3Ti4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. La(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 30-40°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 31-38°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(1), one Y(1), one Y(3), one Ti(1), and one Ti(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), one Y(1), one Y(2), one Ti(1), and one Ti(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Y(1), one Y(2), one Y(3), one Ti(1), and one Ti(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), one Y(2), one Y(3), one Ti(1), and one Ti(2) atom. In the fifth O site, O(5) is bonded to one La(1), one Y(1), and two equivalent Ti(2) atoms to form distorted corner-sharing OLaYTi2 tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one La(1), one Y(1), and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded to one Y(2), one Y(3), and two equivalent Ti(2) atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent O(5)LaYTi2 tetrahedra and corners with two equivalent O(8)Y2Ti2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Y(2), one Y(3), and two equivalent Ti(1) atoms to form distorted corner-sharing OY2Ti2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaY3Ti4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.751
_cell_length_b   5.399
_cell_length_c   5.736
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   240.044
_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  0.483  0.435  1.0
  Y  Y1  1  0.000  0.022  0.930  1.0
  Y  Y2  1  0.500  0.521  0.574  1.0
  Y  Y3  1  0.500  0.982  0.071  1.0
  Ti  Ti4  1  0.254  0.000  0.501  1.0
  Ti  Ti5  1  0.747  0.499  0.000  1.0
  Ti  Ti6  1  0.746  0.000  0.501  1.0
  Ti  Ti7  1  0.253  0.499  0.000  1.0
  O  O8  1  0.199  0.184  0.191  1.0
  O  O9  1  0.797  0.301  0.707  1.0
  O  O10  1  0.692  0.805  0.801  1.0
  O  O11  1  0.309  0.691  0.303  1.0
  O  O12  1  0.308  0.805  0.801  1.0
  O  O13  1  0.691  0.691  0.303  1.0
  O  O14  1  0.801  0.184  0.191  1.0
  O  O15  1  0.203  0.301  0.707  1.0
  O  O16  1  0.000  0.615  0.023  1.0
  O  O17  1  0.000  0.912  0.541  1.0
  O  O18  1  0.500  0.386  0.960  1.0
  O  O19  1  0.500  0.119  0.457  1.0
[/CIF]
.