The material structure described by Ca2VIrO6 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. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one V(1), and one Ir(1) atom to form distorted corner-sharing OCa2VIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one V(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 V(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Ca2VIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.538
_cell_length_b   5.358
_cell_length_c   9.323
_cell_angle_alpha   55.291
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.405
_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  0.556  0.734  0.751  1.0
  Ca  Ca1  1  0.056  0.266  0.749  1.0
  Ca  Ca2  1  0.944  0.734  0.251  1.0
  Ca  Ca3  1  0.444  0.266  0.249  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.500  0.000  0.000  1.0
  Ir  Ir6  1  0.000  0.500  0.000  1.0
  Ir  Ir7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.021  0.153  0.258  1.0
  O  O9  1  0.285  0.759  0.547  1.0
  O  O10  1  0.304  0.334  0.957  1.0
  O  O11  1  0.804  0.666  0.543  1.0
  O  O12  1  0.785  0.241  0.953  1.0
  O  O13  1  0.521  0.847  0.242  1.0
  O  O14  1  0.479  0.153  0.758  1.0
  O  O15  1  0.215  0.759  0.047  1.0
  O  O16  1  0.196  0.334  0.457  1.0
  O  O17  1  0.715  0.241  0.453  1.0
  O  O18  1  0.696  0.666  0.043  1.0
  O  O19  1  0.979  0.847  0.742  1.0
[/CIF]
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The material structure described by Ca2VIrO6 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. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles are 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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one V(1), and one Ir(1) atom to form distorted corner-sharing OCa2VIr tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one V(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 V(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Ca2VIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.538
_cell_length_b   5.358
_cell_length_c   9.323
_cell_angle_alpha   55.291
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   227.405
_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  0.556  0.734  0.751  1.0
  Ca  Ca1  1  0.056  0.266  0.749  1.0
  Ca  Ca2  1  0.944  0.734  0.251  1.0
  Ca  Ca3  1  0.444  0.266  0.249  1.0
  V  V4  1  0.000  0.000  0.500  1.0
  V  V5  1  0.500  0.000  0.000  1.0
  Ir  Ir6  1  0.000  0.500  0.000  1.0
  Ir  Ir7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.021  0.153  0.258  1.0
  O  O9  1  0.285  0.759  0.547  1.0
  O  O10  1  0.304  0.334  0.957  1.0
  O  O11  1  0.804  0.666  0.543  1.0
  O  O12  1  0.785  0.241  0.953  1.0
  O  O13  1  0.521  0.847  0.242  1.0
  O  O14  1  0.479  0.153  0.758  1.0
  O  O15  1  0.215  0.759  0.047  1.0
  O  O16  1  0.196  0.334  0.457  1.0
  O  O17  1  0.715  0.241  0.453  1.0
  O  O18  1  0.696  0.666  0.043  1.0
  O  O19  1  0.979  0.847  0.742  1.0
[/CIF]
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