The material described by Rb2Ti(WO4)3 crystallizes in the monoclinic C2 space group. Rb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent W(1)O6 octahedra, and corners with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-39°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-39°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Rb(1) and two equivalent W(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Ti(1), and one W(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Ti(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Rb(1), one W(1), and one W(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Ti(1), and one W(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one W(1), and one W(2) atom. is represented by the CIF file [CIF]
data_Rb2Ti(WO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.322
_cell_length_b   7.322
_cell_length_c   7.324
_cell_angle_alpha   60.579
_cell_angle_beta   60.579
_cell_angle_gamma   60.612
_symmetry_Int_Tables_number   1
_cell_volume   281.343
_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
  Rb  Rb0  1  0.822  0.894  0.391  1.0
  Rb  Rb1  1  0.106  0.178  0.609  1.0
  Ti  Ti2  1  0.499  0.501  0.000  1.0
  W  W3  1  0.998  0.502  0.000  1.0
  W  W4  1  0.498  0.002  1.000  1.0
  W  W5  1  0.498  0.502  0.500  1.0
  O  O6  1  0.187  0.188  0.061  1.0
  O  O7  1  0.562  0.560  0.686  1.0
  O  O8  1  0.186  0.559  0.062  1.0
  O  O9  1  0.561  0.188  0.687  1.0
  O  O10  1  0.560  0.186  0.061  1.0
  O  O11  1  0.187  0.560  0.687  1.0
  O  O12  1  0.812  0.813  0.939  1.0
  O  O13  1  0.440  0.438  0.314  1.0
  O  O14  1  0.814  0.440  0.939  1.0
  O  O15  1  0.440  0.813  0.313  1.0
  O  O16  1  0.441  0.814  0.938  1.0
  O  O17  1  0.812  0.439  0.313  1.0
[/CIF]
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The material described by Rb2Ti(WO4)3 crystallizes in the monoclinic C2 space group. Rb(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Ti(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form WO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent W(1)O6 octahedra, and corners with two equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-39°. In the second W site, W(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-39°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Rb(1) and two equivalent W(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Ti(1), and one W(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Ti(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Rb(1), one W(1), and one W(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Ti(1), and one W(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one W(1), and one W(2) atom. is represented by the CIF file [CIF]
data_Rb2Ti(WO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.322
_cell_length_b   7.322
_cell_length_c   7.324
_cell_angle_alpha   60.579
_cell_angle_beta   60.579
_cell_angle_gamma   60.612
_symmetry_Int_Tables_number   1
_cell_volume   281.343
_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
  Rb  Rb0  1  0.822  0.894  0.391  1.0
  Rb  Rb1  1  0.106  0.178  0.609  1.0
  Ti  Ti2  1  0.499  0.501  0.000  1.0
  W  W3  1  0.998  0.502  0.000  1.0
  W  W4  1  0.498  0.002  1.000  1.0
  W  W5  1  0.498  0.502  0.500  1.0
  O  O6  1  0.187  0.188  0.061  1.0
  O  O7  1  0.562  0.560  0.686  1.0
  O  O8  1  0.186  0.559  0.062  1.0
  O  O9  1  0.561  0.188  0.687  1.0
  O  O10  1  0.560  0.186  0.061  1.0
  O  O11  1  0.187  0.560  0.687  1.0
  O  O12  1  0.812  0.813  0.939  1.0
  O  O13  1  0.440  0.438  0.314  1.0
  O  O14  1  0.814  0.440  0.939  1.0
  O  O15  1  0.440  0.813  0.313  1.0
  O  O16  1  0.441  0.814  0.938  1.0
  O  O17  1  0.812  0.439  0.313  1.0
[/CIF]
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