The material structure described by TlNbWO6 crystallizes in the orthorhombic Imma space group. The structure consists of four 7440-28-0 atoms inside a NbWO6 framework. In the NbWO6 framework, Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. W(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbTlWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.448
_cell_length_b   7.448
_cell_length_c   7.448
_cell_angle_alpha   120.406
_cell_angle_beta   119.787
_cell_angle_gamma   89.834
_symmetry_Int_Tables_number   1
_cell_volume   291.686
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.000  0.500  0.500  1.0
  Tl  Tl2  1  0.624  0.874  0.750  1.0
  Tl  Tl3  1  0.376  0.126  0.250  1.0
  W  W4  1  0.000  0.500  0.000  1.0
  W  W5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.059  0.809  0.250  1.0
  O  O7  1  0.685  0.435  0.250  1.0
  O  O8  1  0.060  0.818  0.624  1.0
  O  O9  1  0.694  0.436  0.876  1.0
  O  O10  1  0.694  0.818  0.258  1.0
  O  O11  1  0.060  0.436  0.242  1.0
  O  O12  1  0.941  0.191  0.750  1.0
  O  O13  1  0.315  0.565  0.750  1.0
  O  O14  1  0.940  0.182  0.376  1.0
  O  O15  1  0.306  0.564  0.124  1.0
  O  O16  1  0.306  0.182  0.742  1.0
  O  O17  1  0.940  0.564  0.758  1.0
[/CIF]
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The material structure described by TlNbWO6 crystallizes in the orthorhombic Imma space group. The structure consists of four 7440-28-0 atoms inside a NbWO6 framework. In the NbWO6 framework, Nb(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-40°. W(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form WO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-39°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent W(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbTlWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.448
_cell_length_b   7.448
_cell_length_c   7.448
_cell_angle_alpha   120.406
_cell_angle_beta   119.787
_cell_angle_gamma   89.834
_symmetry_Int_Tables_number   1
_cell_volume   291.686
_cell_formula_units_Z   2
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
  Nb  Nb0  1  0.500  0.500  0.000  1.0
  Nb  Nb1  1  0.000  0.500  0.500  1.0
  Tl  Tl2  1  0.624  0.874  0.750  1.0
  Tl  Tl3  1  0.376  0.126  0.250  1.0
  W  W4  1  0.000  0.500  0.000  1.0
  W  W5  1  0.000  0.000  0.500  1.0
  O  O6  1  0.059  0.809  0.250  1.0
  O  O7  1  0.685  0.435  0.250  1.0
  O  O8  1  0.060  0.818  0.624  1.0
  O  O9  1  0.694  0.436  0.876  1.0
  O  O10  1  0.694  0.818  0.258  1.0
  O  O11  1  0.060  0.436  0.242  1.0
  O  O12  1  0.941  0.191  0.750  1.0
  O  O13  1  0.315  0.565  0.750  1.0
  O  O14  1  0.940  0.182  0.376  1.0
  O  O15  1  0.306  0.564  0.124  1.0
  O  O16  1  0.306  0.182  0.742  1.0
  O  O17  1  0.940  0.564  0.758  1.0
[/CIF]
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