The compound described by Ca2TiWO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. W(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ti(1), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ti(1), and one W(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ti(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(1), and one W(1) atom. is represented by the CIF card [CIF]
data_Ca2TiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   5.602
_cell_length_c   5.749
_cell_angle_alpha   59.900
_cell_angle_beta   59.900
_cell_angle_gamma   59.417
_symmetry_Int_Tables_number   1
_cell_volume   126.788
_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  0.747  0.747  0.784  1.0
  Ca  Ca1  1  0.247  0.247  0.280  1.0
  Ti  Ti2  1  0.498  0.498  0.485  1.0
  W  W3  1  0.998  0.998  0.982  1.0
  O  O4  1  0.743  0.743  0.231  1.0
  O  O5  1  0.252  0.252  0.700  1.0
  O  O6  1  0.743  0.260  0.226  1.0
  O  O7  1  0.260  0.743  0.226  1.0
  O  O8  1  0.747  0.241  0.717  1.0
  O  O9  1  0.241  0.747  0.717  1.0
[/CIF]
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The compound described by Ca2TiWO6 crystallizes in the monoclinic Cm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. W(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ti(1), and one W(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ti(1), and one W(1) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ti(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ca(1), two equivalent Ca(2), one Ti(1), and one W(1) atom. is represented by the CIF card [CIF]
data_Ca2TiWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.602
_cell_length_b   5.602
_cell_length_c   5.749
_cell_angle_alpha   59.900
_cell_angle_beta   59.900
_cell_angle_gamma   59.417
_symmetry_Int_Tables_number   1
_cell_volume   126.788
_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  0.747  0.747  0.784  1.0
  Ca  Ca1  1  0.247  0.247  0.280  1.0
  Ti  Ti2  1  0.498  0.498  0.485  1.0
  W  W3  1  0.998  0.998  0.982  1.0
  O  O4  1  0.743  0.743  0.231  1.0
  O  O5  1  0.252  0.252  0.700  1.0
  O  O6  1  0.743  0.260  0.226  1.0
  O  O7  1  0.260  0.743  0.226  1.0
  O  O8  1  0.747  0.241  0.717  1.0
  O  O9  1  0.241  0.747  0.717  1.0
[/CIF]
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