The material described by Ca2WBiO6 crystallizes in the tetragonal P4/mnc space group. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. W(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1), one W(1), and one Bi(1) atom to form distorted OCa4BiW octahedra that share corners with six equivalent O(1)Ca4BiW octahedra, corners with eight equivalent O(2)Ca2BiW tetrahedra, edges with four equivalent O(1)Ca4BiW octahedra, and edges with eight equivalent O(2)Ca2BiW tetrahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to two equivalent Ca(1), one W(1), and one Bi(1) atom to form distorted OCa2BiW tetrahedra that share corners with four equivalent O(1)Ca4BiW octahedra, corners with ten equivalent O(2)Ca2BiW tetrahedra, edges with four equivalent O(1)Ca4BiW octahedra, and  an edgeedge with one O(2)Ca2BiW tetrahedra. The corner-sharing octahedral tilt angles range from 67-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.807
_cell_length_b   5.807
_cell_length_c   8.575
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.167
_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  0.500  0.000  0.750  1.0
  Ca  Ca1  1  0.000  0.500  0.750  1.0
  Ca  Ca2  1  0.500  0.000  0.250  1.0
  Ca  Ca3  1  0.000  0.500  0.250  1.0
  Bi  Bi4  1  0.500  0.500  0.500  1.0
  Bi  Bi5  1  0.000  0.000  0.000  1.0
  W  W6  1  0.500  0.500  0.000  1.0
  W  W7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.500  0.500  0.765  1.0
  O  O9  1  0.000  0.000  0.735  1.0
  O  O10  1  0.500  0.500  0.235  1.0
  O  O11  1  0.000  0.000  0.265  1.0
  O  O12  1  0.685  0.140  0.500  1.0
  O  O13  1  0.315  0.860  0.500  1.0
  O  O14  1  0.860  0.685  0.500  1.0
  O  O15  1  0.140  0.315  0.500  1.0
  O  O16  1  0.815  0.640  0.000  1.0
  O  O17  1  0.185  0.360  0.000  1.0
  O  O18  1  0.640  0.185  0.000  1.0
  O  O19  1  0.360  0.815  0.000  1.0
[/CIF]
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The material described by Ca2WBiO6 crystallizes in the tetragonal P4/mnc space group. Ca(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. W(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ca(1), one W(1), and one Bi(1) atom to form distorted OCa4BiW octahedra that share corners with six equivalent O(1)Ca4BiW octahedra, corners with eight equivalent O(2)Ca2BiW tetrahedra, edges with four equivalent O(1)Ca4BiW octahedra, and edges with eight equivalent O(2)Ca2BiW tetrahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second O site, O(2) is bonded to two equivalent Ca(1), one W(1), and one Bi(1) atom to form distorted OCa2BiW tetrahedra that share corners with four equivalent O(1)Ca4BiW octahedra, corners with ten equivalent O(2)Ca2BiW tetrahedra, edges with four equivalent O(1)Ca4BiW octahedra, and  an edgeedge with one O(2)Ca2BiW tetrahedra. The corner-sharing octahedral tilt angles range from 67-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2BiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.807
_cell_length_b   5.807
_cell_length_c   8.575
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   289.167
_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  0.500  0.000  0.750  1.0
  Ca  Ca1  1  0.000  0.500  0.750  1.0
  Ca  Ca2  1  0.500  0.000  0.250  1.0
  Ca  Ca3  1  0.000  0.500  0.250  1.0
  Bi  Bi4  1  0.500  0.500  0.500  1.0
  Bi  Bi5  1  0.000  0.000  0.000  1.0
  W  W6  1  0.500  0.500  0.000  1.0
  W  W7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.500  0.500  0.765  1.0
  O  O9  1  0.000  0.000  0.735  1.0
  O  O10  1  0.500  0.500  0.235  1.0
  O  O11  1  0.000  0.000  0.265  1.0
  O  O12  1  0.685  0.140  0.500  1.0
  O  O13  1  0.315  0.860  0.500  1.0
  O  O14  1  0.860  0.685  0.500  1.0
  O  O15  1  0.140  0.315  0.500  1.0
  O  O16  1  0.815  0.640  0.000  1.0
  O  O17  1  0.185  0.360  0.000  1.0
  O  O18  1  0.640  0.185  0.000  1.0
  O  O19  1  0.360  0.815  0.000  1.0
[/CIF]
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