The structure described by Ca2WMoO6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) 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 Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. 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 Mo(1) atom to form a mixture of distorted corner and edge-sharing OCa2MoW trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one W(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one W(1), and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2MoWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.606
_cell_length_b   5.628
_cell_length_c   5.715
_cell_angle_alpha   60.583
_cell_angle_beta   60.678
_cell_angle_gamma   60.799
_symmetry_Int_Tables_number   1
_cell_volume   129.451
_cell_formula_units_Z   1
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  0.254  0.729  0.249  1.0
  Ca  Ca1  1  0.746  0.271  0.751  1.0
  Mo  Mo2  1  0.500  0.000  0.500  1.0
  W  W3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.288  0.694  0.834  1.0
  O  O5  1  0.712  0.306  0.166  1.0
  O  O6  1  0.207  0.343  0.675  1.0
  O  O7  1  0.753  0.851  0.765  1.0
  O  O8  1  0.247  0.149  0.235  1.0
  O  O9  1  0.793  0.657  0.325  1.0
[/CIF]
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The structure described by Ca2WMoO6 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) 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 Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MoO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-34°. 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 Mo(1) atom to form a mixture of distorted corner and edge-sharing OCa2MoW trigonal pyramids. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one W(1), and one Mo(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one W(1), and one Mo(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2MoWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.606
_cell_length_b   5.628
_cell_length_c   5.715
_cell_angle_alpha   60.583
_cell_angle_beta   60.678
_cell_angle_gamma   60.799
_symmetry_Int_Tables_number   1
_cell_volume   129.451
_cell_formula_units_Z   1
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  0.254  0.729  0.249  1.0
  Ca  Ca1  1  0.746  0.271  0.751  1.0
  Mo  Mo2  1  0.500  0.000  0.500  1.0
  W  W3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.288  0.694  0.834  1.0
  O  O5  1  0.712  0.306  0.166  1.0
  O  O6  1  0.207  0.343  0.675  1.0
  O  O7  1  0.753  0.851  0.765  1.0
  O  O8  1  0.247  0.149  0.235  1.0
  O  O9  1  0.793  0.657  0.325  1.0
[/CIF]
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