The compound described by MgWTl6O12 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Tl(1)O6 octahedra, corners with three equivalent Tl(2)O5 trigonal bipyramids, edges with three equivalent Tl(2)O5 trigonal bipyramids, and  a faceface with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. W(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted WO6 octahedra that share corners with three equivalent Tl(1)O6 octahedra, corners with three equivalent Tl(2)O5 trigonal bipyramids, edges with three equivalent Tl(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted TlO6 octahedra that share  a cornercorner with one W(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Tl(1)O6 octahedra, corners with three equivalent Tl(2)O5 trigonal bipyramids,  an edgeedge with one W(1)O6 octahedra, and edges with two equivalent Tl(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-69°. In the second Tl site, Tl(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TlO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one W(1)O6 octahedra, corners with three equivalent Tl(1)O6 octahedra, corners with four equivalent Tl(2)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-74°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one W(1) and two equivalent Tl(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one W(1), one Tl(1), and one Tl(2) atom to form distorted OMgTl2W trigonal pyramids that share corners with two equivalent O(4)Tl4 tetrahedra,  an edgeedge with one O(4)Tl4 tetrahedra, and edges with two equivalent O(2)MgTl2W trigonal pyramids. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one Tl(1), and two equivalent Tl(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Tl(1) and two equivalent Tl(2) atoms to form OTl4 tetrahedra that share corners with four equivalent O(4)Tl4 tetrahedra, corners with two equivalent O(2)MgTl2W trigonal pyramids, and  an edgeedge with one O(2)MgTl2W trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTl6WO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.716
_cell_length_b   6.716
_cell_length_c   6.716
_cell_angle_alpha   92.686
_cell_angle_beta   92.686
_cell_angle_gamma   92.686
_symmetry_Int_Tables_number   1
_cell_volume   301.854
_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
  Mg  Mg0  1  0.230  0.230  0.230  1.0
  Tl  Tl1  1  0.408  0.902  0.708  1.0
  Tl  Tl2  1  0.389  0.688  0.179  1.0
  Tl  Tl3  1  0.179  0.389  0.688  1.0
  Tl  Tl4  1  0.902  0.708  0.408  1.0
  Tl  Tl5  1  0.708  0.408  0.902  1.0
  Tl  Tl6  1  0.688  0.179  0.389  1.0
  W  W7  1  0.961  0.961  0.961  1.0
  O  O8  1  0.042  0.879  0.707  1.0
  O  O9  1  0.263  0.966  0.043  1.0
  O  O10  1  0.168  0.526  0.366  1.0
  O  O11  1  0.605  0.836  0.424  1.0
  O  O12  1  0.043  0.263  0.966  1.0
  O  O13  1  0.424  0.605  0.836  1.0
  O  O14  1  0.526  0.366  0.168  1.0
  O  O15  1  0.879  0.707  0.042  1.0
  O  O16  1  0.366  0.168  0.526  1.0
  O  O17  1  0.836  0.424  0.605  1.0
  O  O18  1  0.707  0.042  0.879  1.0
  O  O19  1  0.966  0.043  0.263  1.0
[/CIF]
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The compound described by MgWTl6O12 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Tl(1)O6 octahedra, corners with three equivalent Tl(2)O5 trigonal bipyramids, edges with three equivalent Tl(2)O5 trigonal bipyramids, and  a faceface with one W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. W(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted WO6 octahedra that share corners with three equivalent Tl(1)O6 octahedra, corners with three equivalent Tl(2)O5 trigonal bipyramids, edges with three equivalent Tl(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form distorted TlO6 octahedra that share  a cornercorner with one W(1)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Tl(1)O6 octahedra, corners with three equivalent Tl(2)O5 trigonal bipyramids,  an edgeedge with one W(1)O6 octahedra, and edges with two equivalent Tl(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-69°. In the second Tl site, Tl(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted TlO5 trigonal bipyramids that share  a cornercorner with one Mg(1)O6 octahedra,  a cornercorner with one W(1)O6 octahedra, corners with three equivalent Tl(1)O6 octahedra, corners with four equivalent Tl(2)O5 trigonal bipyramids,  an edgeedge with one Mg(1)O6 octahedra, and edges with two equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-74°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one W(1) and two equivalent Tl(1) atoms. In the second O site, O(2) is bonded to one Mg(1), one W(1), one Tl(1), and one Tl(2) atom to form distorted OMgTl2W trigonal pyramids that share corners with two equivalent O(4)Tl4 tetrahedra,  an edgeedge with one O(4)Tl4 tetrahedra, and edges with two equivalent O(2)MgTl2W trigonal pyramids. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Mg(1), one Tl(1), and two equivalent Tl(2) atoms. In the fourth O site, O(4) is bonded to two equivalent Tl(1) and two equivalent Tl(2) atoms to form OTl4 tetrahedra that share corners with four equivalent O(4)Tl4 tetrahedra, corners with two equivalent O(2)MgTl2W trigonal pyramids, and  an edgeedge with one O(2)MgTl2W trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTl6WO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.716
_cell_length_b   6.716
_cell_length_c   6.716
_cell_angle_alpha   92.686
_cell_angle_beta   92.686
_cell_angle_gamma   92.686
_symmetry_Int_Tables_number   1
_cell_volume   301.854
_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
  Mg  Mg0  1  0.230  0.230  0.230  1.0
  Tl  Tl1  1  0.408  0.902  0.708  1.0
  Tl  Tl2  1  0.389  0.688  0.179  1.0
  Tl  Tl3  1  0.179  0.389  0.688  1.0
  Tl  Tl4  1  0.902  0.708  0.408  1.0
  Tl  Tl5  1  0.708  0.408  0.902  1.0
  Tl  Tl6  1  0.688  0.179  0.389  1.0
  W  W7  1  0.961  0.961  0.961  1.0
  O  O8  1  0.042  0.879  0.707  1.0
  O  O9  1  0.263  0.966  0.043  1.0
  O  O10  1  0.168  0.526  0.366  1.0
  O  O11  1  0.605  0.836  0.424  1.0
  O  O12  1  0.043  0.263  0.966  1.0
  O  O13  1  0.424  0.605  0.836  1.0
  O  O14  1  0.526  0.366  0.168  1.0
  O  O15  1  0.879  0.707  0.042  1.0
  O  O16  1  0.366  0.168  0.526  1.0
  O  O17  1  0.836  0.424  0.605  1.0
  O  O18  1  0.707  0.042  0.879  1.0
  O  O19  1  0.966  0.043  0.263  1.0
[/CIF]
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