The crystal structure described by LiTaWO6 crystallizes in the tetragonal P4_122 space group. Li(1) is bonded in an L-shaped geometry to two equivalent O(3) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. W(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-42°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ta(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one W(1) atom. is represented by the CIF file [CIF]
data_LiTaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.444
_cell_length_b   7.444
_cell_length_c   10.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   578.887
_cell_formula_units_Z   4
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
  Li  Li0  1  0.500  0.137  0.000  1.0
  Li  Li1  1  0.863  0.500  0.250  1.0
  Li  Li2  1  0.500  0.863  0.500  1.0
  Li  Li3  1  0.137  0.500  0.750  1.0
  Ta  Ta4  1  0.500  0.741  0.000  1.0
  Ta  Ta5  1  0.259  0.500  0.250  1.0
  Ta  Ta6  1  0.500  0.259  0.500  1.0
  Ta  Ta7  1  0.741  0.500  0.750  1.0
  W  W8  1  0.000  0.748  0.000  1.0
  W  W9  1  0.252  0.000  0.250  1.0
  W  W10  1  0.000  0.252  0.500  1.0
  W  W11  1  0.748  0.000  0.750  1.0
  O  O12  1  0.560  0.560  0.875  1.0
  O  O13  1  0.929  0.929  0.875  1.0
  O  O14  1  0.565  0.946  0.879  1.0
  O  O15  1  0.946  0.565  0.871  1.0
  O  O16  1  0.743  0.245  0.809  1.0
  O  O17  1  0.257  0.245  0.191  1.0
  O  O18  1  0.440  0.560  0.125  1.0
  O  O19  1  0.054  0.565  0.129  1.0
  O  O20  1  0.071  0.929  0.125  1.0
  O  O21  1  0.435  0.946  0.121  1.0
  O  O22  1  0.755  0.743  0.059  1.0
  O  O23  1  0.755  0.257  0.441  1.0
  O  O24  1  0.440  0.440  0.375  1.0
  O  O25  1  0.071  0.071  0.375  1.0
  O  O26  1  0.054  0.435  0.371  1.0
  O  O27  1  0.435  0.054  0.379  1.0
  O  O28  1  0.257  0.755  0.309  1.0
  O  O29  1  0.743  0.755  0.691  1.0
  O  O30  1  0.565  0.054  0.621  1.0
  O  O31  1  0.929  0.071  0.625  1.0
  O  O32  1  0.560  0.440  0.625  1.0
  O  O33  1  0.946  0.435  0.629  1.0
  O  O34  1  0.245  0.257  0.559  1.0
  O  O35  1  0.245  0.743  0.941  1.0
[/CIF]
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The crystal structure described by LiTaWO6 crystallizes in the tetragonal P4_122 space group. Li(1) is bonded in an L-shaped geometry to two equivalent O(3) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-42°. W(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-42°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ta(1), and one W(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ta(1) and one W(1) atom. is represented by the CIF file [CIF]
data_LiTaWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.444
_cell_length_b   7.444
_cell_length_c   10.448
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   578.887
_cell_formula_units_Z   4
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
  Li  Li0  1  0.500  0.137  0.000  1.0
  Li  Li1  1  0.863  0.500  0.250  1.0
  Li  Li2  1  0.500  0.863  0.500  1.0
  Li  Li3  1  0.137  0.500  0.750  1.0
  Ta  Ta4  1  0.500  0.741  0.000  1.0
  Ta  Ta5  1  0.259  0.500  0.250  1.0
  Ta  Ta6  1  0.500  0.259  0.500  1.0
  Ta  Ta7  1  0.741  0.500  0.750  1.0
  W  W8  1  0.000  0.748  0.000  1.0
  W  W9  1  0.252  0.000  0.250  1.0
  W  W10  1  0.000  0.252  0.500  1.0
  W  W11  1  0.748  0.000  0.750  1.0
  O  O12  1  0.560  0.560  0.875  1.0
  O  O13  1  0.929  0.929  0.875  1.0
  O  O14  1  0.565  0.946  0.879  1.0
  O  O15  1  0.946  0.565  0.871  1.0
  O  O16  1  0.743  0.245  0.809  1.0
  O  O17  1  0.257  0.245  0.191  1.0
  O  O18  1  0.440  0.560  0.125  1.0
  O  O19  1  0.054  0.565  0.129  1.0
  O  O20  1  0.071  0.929  0.125  1.0
  O  O21  1  0.435  0.946  0.121  1.0
  O  O22  1  0.755  0.743  0.059  1.0
  O  O23  1  0.755  0.257  0.441  1.0
  O  O24  1  0.440  0.440  0.375  1.0
  O  O25  1  0.071  0.071  0.375  1.0
  O  O26  1  0.054  0.435  0.371  1.0
  O  O27  1  0.435  0.054  0.379  1.0
  O  O28  1  0.257  0.755  0.309  1.0
  O  O29  1  0.743  0.755  0.691  1.0
  O  O30  1  0.565  0.054  0.621  1.0
  O  O31  1  0.929  0.071  0.625  1.0
  O  O32  1  0.560  0.440  0.625  1.0
  O  O33  1  0.946  0.435  0.629  1.0
  O  O34  1  0.245  0.257  0.559  1.0
  O  O35  1  0.245  0.743  0.941  1.0
[/CIF]
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