The material described by Ca2TaWO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. W(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ta(1), and one W(1) atom. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Ta(1), and one W(1) atom to form a mixture of distorted corner and edge-sharing OCa2TaW tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2TaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.709
_cell_length_b   5.709
_cell_length_c   5.709
_cell_angle_alpha   59.531
_cell_angle_beta   59.531
_cell_angle_gamma   59.531
_symmetry_Int_Tables_number   1
_cell_volume   130.202
_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  0.231  0.231  0.231  1.0
  Ca  Ca1  1  0.728  0.728  0.728  1.0
  Ta  Ta2  1  0.499  0.499  0.499  1.0
  W  W3  1  1.000  1.000  1.000  1.0
  O  O4  1  0.353  0.171  0.738  1.0
  O  O5  1  0.648  0.834  0.285  1.0
  O  O6  1  0.834  0.285  0.648  1.0
  O  O7  1  0.285  0.648  0.834  1.0
  O  O8  1  0.738  0.353  0.171  1.0
  O  O9  1  0.171  0.738  0.353  1.0
[/CIF]
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The material described by Ca2TaWO6 is Ilmenite-derived structured and crystallizes in the trigonal R3 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. W(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form WO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one Ta(1), and one W(1) atom. In the second O site, O(2) is bonded to one Ca(1), one Ca(2), one Ta(1), and one W(1) atom to form a mixture of distorted corner and edge-sharing OCa2TaW tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca2TaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.709
_cell_length_b   5.709
_cell_length_c   5.709
_cell_angle_alpha   59.531
_cell_angle_beta   59.531
_cell_angle_gamma   59.531
_symmetry_Int_Tables_number   1
_cell_volume   130.202
_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  0.231  0.231  0.231  1.0
  Ca  Ca1  1  0.728  0.728  0.728  1.0
  Ta  Ta2  1  0.499  0.499  0.499  1.0
  W  W3  1  1.000  1.000  1.000  1.0
  O  O4  1  0.353  0.171  0.738  1.0
  O  O5  1  0.648  0.834  0.285  1.0
  O  O6  1  0.834  0.285  0.648  1.0
  O  O7  1  0.285  0.648  0.834  1.0
  O  O8  1  0.738  0.353  0.171  1.0
  O  O9  1  0.171  0.738  0.353  1.0
[/CIF]
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