The compound described by Ca2WIrO6 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. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. 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 W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one W(1), and one Ir(1) atom to form distorted OCa2IrW tetrahedra that share corners with four equivalent O(1)Ca2IrW tetrahedra, corners with four equivalent O(3)Ca3IrW trigonal bipyramids, and edges with three equivalent O(3)Ca3IrW trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one W(1), and one Ir(1) atom. In the third O site, O(3) is bonded to three equivalent Ca(1), one W(1), and one Ir(1) atom to form distorted OCa3IrW trigonal bipyramids that share corners with four equivalent O(1)Ca2IrW tetrahedra, corners with six equivalent O(3)Ca3IrW trigonal bipyramids, edges with three equivalent O(1)Ca2IrW tetrahedra, and  an edgeedge with one O(3)Ca3IrW trigonal bipyramid. is represented by the CIF file [CIF]
data_Ca2IrWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.446
_cell_length_c   9.513
_cell_angle_alpha   55.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.396
_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  0.554  0.732  0.753  1.0
  Ca  Ca1  1  0.054  0.268  0.747  1.0
  Ca  Ca2  1  0.946  0.732  0.253  1.0
  Ca  Ca3  1  0.446  0.268  0.247  1.0
  Ir  Ir4  1  0.000  0.500  0.000  1.0
  Ir  Ir5  1  0.500  0.500  0.500  1.0
  W  W6  1  0.000  0.000  0.500  1.0
  W  W7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.044  0.144  0.253  1.0
  O  O9  1  0.291  0.743  0.561  1.0
  O  O10  1  0.301  0.336  0.956  1.0
  O  O11  1  0.801  0.664  0.544  1.0
  O  O12  1  0.791  0.257  0.939  1.0
  O  O13  1  0.544  0.856  0.247  1.0
  O  O14  1  0.456  0.144  0.753  1.0
  O  O15  1  0.209  0.743  0.061  1.0
  O  O16  1  0.199  0.336  0.456  1.0
  O  O17  1  0.709  0.257  0.439  1.0
  O  O18  1  0.699  0.664  0.044  1.0
  O  O19  1  0.956  0.856  0.747  1.0
[/CIF]
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The compound described by Ca2WIrO6 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. W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form WO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. 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 W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1), one W(1), and one Ir(1) atom to form distorted OCa2IrW tetrahedra that share corners with four equivalent O(1)Ca2IrW tetrahedra, corners with four equivalent O(3)Ca3IrW trigonal bipyramids, and edges with three equivalent O(3)Ca3IrW trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1), one W(1), and one Ir(1) atom. In the third O site, O(3) is bonded to three equivalent Ca(1), one W(1), and one Ir(1) atom to form distorted OCa3IrW trigonal bipyramids that share corners with four equivalent O(1)Ca2IrW tetrahedra, corners with six equivalent O(3)Ca3IrW trigonal bipyramids, edges with three equivalent O(1)Ca2IrW tetrahedra, and  an edgeedge with one O(3)Ca3IrW trigonal bipyramid. is represented by the CIF file [CIF]
data_Ca2IrWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.678
_cell_length_b   5.446
_cell_length_c   9.513
_cell_angle_alpha   55.839
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.396
_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  0.554  0.732  0.753  1.0
  Ca  Ca1  1  0.054  0.268  0.747  1.0
  Ca  Ca2  1  0.946  0.732  0.253  1.0
  Ca  Ca3  1  0.446  0.268  0.247  1.0
  Ir  Ir4  1  0.000  0.500  0.000  1.0
  Ir  Ir5  1  0.500  0.500  0.500  1.0
  W  W6  1  0.000  0.000  0.500  1.0
  W  W7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.044  0.144  0.253  1.0
  O  O9  1  0.291  0.743  0.561  1.0
  O  O10  1  0.301  0.336  0.956  1.0
  O  O11  1  0.801  0.664  0.544  1.0
  O  O12  1  0.791  0.257  0.939  1.0
  O  O13  1  0.544  0.856  0.247  1.0
  O  O14  1  0.456  0.144  0.753  1.0
  O  O15  1  0.209  0.743  0.061  1.0
  O  O16  1  0.199  0.336  0.456  1.0
  O  O17  1  0.709  0.257  0.439  1.0
  O  O18  1  0.699  0.664  0.044  1.0
  O  O19  1  0.956  0.856  0.747  1.0
[/CIF]
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