The material structure described by CaYTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) atoms. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 28-34°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Y(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Y(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Ca(1), one Y(1), and two equivalent Ti(1) atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Y(1), and two equivalent Ti(1) atoms to form distorted corner-sharing OCaYTi2 tetrahedra. is represented by the CIF card [CIF]
data_CaYTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.373
_cell_length_b   5.587
_cell_length_c   7.717
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.657
_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
  Ca  Ca0  1  0.988  0.804  0.500  1.0
  Ca  Ca1  1  0.488  0.196  0.000  1.0
  Y  Y2  1  0.516  0.313  0.500  1.0
  Y  Y3  1  0.016  0.687  0.000  1.0
  Ti  Ti4  1  0.000  0.247  0.750  1.0
  Ti  Ti5  1  0.500  0.753  0.250  1.0
  Ti  Ti6  1  0.000  0.247  0.250  1.0
  Ti  Ti7  1  0.500  0.753  0.750  1.0
  O  O8  1  0.193  0.947  0.198  1.0
  O  O9  1  0.295  0.458  0.797  1.0
  O  O10  1  0.795  0.542  0.703  1.0
  O  O11  1  0.693  0.053  0.302  1.0
  O  O12  1  0.795  0.542  0.297  1.0
  O  O13  1  0.693  0.053  0.698  1.0
  O  O14  1  0.193  0.947  0.802  1.0
  O  O15  1  0.295  0.458  0.203  1.0
  O  O16  1  0.415  0.719  0.500  1.0
  O  O17  1  0.104  0.222  0.500  1.0
  O  O18  1  0.604  0.778  0.000  1.0
  O  O19  1  0.915  0.281  0.000  1.0
[/CIF]
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The material structure described by CaYTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) atoms. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 28-34°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Y(1), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Y(1), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Ca(1), one Y(1), and two equivalent Ti(1) atoms to form distorted corner-sharing OCaYTi2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Y(1), and two equivalent Ti(1) atoms to form distorted corner-sharing OCaYTi2 tetrahedra. is represented by the CIF card [CIF]
data_CaYTi2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.373
_cell_length_b   5.587
_cell_length_c   7.717
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.657
_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
  Ca  Ca0  1  0.988  0.804  0.500  1.0
  Ca  Ca1  1  0.488  0.196  0.000  1.0
  Y  Y2  1  0.516  0.313  0.500  1.0
  Y  Y3  1  0.016  0.687  0.000  1.0
  Ti  Ti4  1  0.000  0.247  0.750  1.0
  Ti  Ti5  1  0.500  0.753  0.250  1.0
  Ti  Ti6  1  0.000  0.247  0.250  1.0
  Ti  Ti7  1  0.500  0.753  0.750  1.0
  O  O8  1  0.193  0.947  0.198  1.0
  O  O9  1  0.295  0.458  0.797  1.0
  O  O10  1  0.795  0.542  0.703  1.0
  O  O11  1  0.693  0.053  0.302  1.0
  O  O12  1  0.795  0.542  0.297  1.0
  O  O13  1  0.693  0.053  0.698  1.0
  O  O14  1  0.193  0.947  0.802  1.0
  O  O15  1  0.295  0.458  0.203  1.0
  O  O16  1  0.415  0.719  0.500  1.0
  O  O17  1  0.104  0.222  0.500  1.0
  O  O18  1  0.604  0.778  0.000  1.0
  O  O19  1  0.915  0.281  0.000  1.0
[/CIF]
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