The structure described by TiWZn2O6 is pyrite-derived structured and crystallizes in the trigonal R3 space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. 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 Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one W(1), one Zn(1), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OTiZn2W tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one W(1), and one Zn(2) atom. is represented by the CIF card [CIF]
data_TiZn2WO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.588
_cell_length_b   5.588
_cell_length_c   5.588
_cell_angle_alpha   55.964
_cell_angle_beta   55.964
_cell_angle_gamma   55.964
_symmetry_Int_Tables_number   1
_cell_volume   111.819
_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
  Ti  Ti0  1  0.519  0.519  0.519  1.0
  Zn  Zn1  1  0.789  0.789  0.789  1.0
  Zn  Zn2  1  0.301  0.301  0.301  1.0
  W  W3  1  0.015  0.015  0.015  1.0
  O  O4  1  0.135  0.738  0.404  1.0
  O  O5  1  0.886  0.263  0.628  1.0
  O  O6  1  0.404  0.135  0.738  1.0
  O  O7  1  0.263  0.628  0.886  1.0
  O  O8  1  0.738  0.404  0.135  1.0
  O  O9  1  0.628  0.886  0.263  1.0
[/CIF]
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The structure described by TiWZn2O6 is pyrite-derived structured and crystallizes in the trigonal R3 space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. 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 Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-41°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent O(1) atoms. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one W(1), one Zn(1), and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OTiZn2W tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one W(1), and one Zn(2) atom. is represented by the CIF card [CIF]
data_TiZn2WO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.588
_cell_length_b   5.588
_cell_length_c   5.588
_cell_angle_alpha   55.964
_cell_angle_beta   55.964
_cell_angle_gamma   55.964
_symmetry_Int_Tables_number   1
_cell_volume   111.819
_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
  Ti  Ti0  1  0.519  0.519  0.519  1.0
  Zn  Zn1  1  0.789  0.789  0.789  1.0
  Zn  Zn2  1  0.301  0.301  0.301  1.0
  W  W3  1  0.015  0.015  0.015  1.0
  O  O4  1  0.135  0.738  0.404  1.0
  O  O5  1  0.886  0.263  0.628  1.0
  O  O6  1  0.404  0.135  0.738  1.0
  O  O7  1  0.263  0.628  0.886  1.0
  O  O8  1  0.738  0.404  0.135  1.0
  O  O9  1  0.628  0.886  0.263  1.0
[/CIF]
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