The material described by Ca2TiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ti(1), and one Ir(1) atom to form distorted corner-sharing OCa2TiIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ti(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ti(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Ca2TiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.578
_cell_length_b   5.402
_cell_length_c   9.431
_cell_angle_alpha   54.931
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.616
_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  0.946  0.236  0.750  1.0
  Ca  Ca1  1  0.446  0.764  0.750  1.0
  Ca  Ca2  1  0.554  0.236  0.250  1.0
  Ca  Ca3  1  0.054  0.764  0.250  1.0
  Ti  Ti4  1  0.500  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.500  0.500  1.0
  Ir  Ir7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.476  0.666  0.248  1.0
  O  O9  1  0.210  0.846  0.954  1.0
  O  O10  1  0.203  0.251  0.544  1.0
  O  O11  1  0.703  0.749  0.956  1.0
  O  O12  1  0.710  0.154  0.546  1.0
  O  O13  1  0.976  0.334  0.252  1.0
  O  O14  1  0.024  0.666  0.748  1.0
  O  O15  1  0.290  0.846  0.454  1.0
  O  O16  1  0.297  0.251  0.044  1.0
  O  O17  1  0.790  0.154  0.046  1.0
  O  O18  1  0.797  0.749  0.456  1.0
  O  O19  1  0.524  0.334  0.752  1.0
[/CIF]
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The material described by Ca2TiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one Ti(1), and one Ir(1) atom to form distorted corner-sharing OCa2TiIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ti(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one Ti(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Ca2TiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.578
_cell_length_b   5.402
_cell_length_c   9.431
_cell_angle_alpha   54.931
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   232.616
_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  0.946  0.236  0.750  1.0
  Ca  Ca1  1  0.446  0.764  0.750  1.0
  Ca  Ca2  1  0.554  0.236  0.250  1.0
  Ca  Ca3  1  0.054  0.764  0.250  1.0
  Ti  Ti4  1  0.500  0.000  0.000  1.0
  Ti  Ti5  1  0.000  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.500  0.500  1.0
  Ir  Ir7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.476  0.666  0.248  1.0
  O  O9  1  0.210  0.846  0.954  1.0
  O  O10  1  0.203  0.251  0.544  1.0
  O  O11  1  0.703  0.749  0.956  1.0
  O  O12  1  0.710  0.154  0.546  1.0
  O  O13  1  0.976  0.334  0.252  1.0
  O  O14  1  0.024  0.666  0.748  1.0
  O  O15  1  0.290  0.846  0.454  1.0
  O  O16  1  0.297  0.251  0.044  1.0
  O  O17  1  0.790  0.154  0.046  1.0
  O  O18  1  0.797  0.749  0.456  1.0
  O  O19  1  0.524  0.334  0.752  1.0
[/CIF]
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