The compound described by MgTi2W2Tl2(O5F)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one Tl(1), one O(5), two equivalent O(3), and one F(1) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(6), one F(1), and one F(2) atom to form TiO4F2 octahedra that share corners with two equivalent Ti(2)O4F2 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-53°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(4), one F(1), and one F(2) atom to form TiO4F2 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra, corners with four equivalent W(1)O6 octahedra, and corners with two equivalent Tl(1)MgO3 tetrahedra. The corner-sharing octahedral tilt angles range from 33-53°. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form WO6 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra, corners with two equivalent Ti(2)O4F2 octahedra, corners with two equivalent W(1)O6 octahedra, and corners with two equivalent Tl(1)MgO3 tetrahedra. The corner-sharing octahedral tilt angles range from 34-53°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Mg(1), one O(2), and two equivalent O(4) atoms to form distorted TlMgO3 tetrahedra that share corners with two equivalent Ti(2)O4F2 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-74°. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ti(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent W(1) and one Tl(1) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one Ti(2), and one W(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ti(2), one W(1), and one Tl(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent W(1), and one Tl(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one W(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one Ti(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. is represented by the CIF card [CIF]
data_MgTi2Tl2W2(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.572
_cell_length_b   7.382
_cell_length_c   7.382
_cell_angle_alpha   60.558
_cell_angle_beta   59.287
_cell_angle_gamma   59.287
_symmetry_Int_Tables_number   1
_cell_volume   289.738
_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  0.274  0.260  0.260  1.0
  Ti  Ti1  1  0.993  0.988  0.988  1.0
  Ti  Ti2  1  0.504  0.984  0.984  1.0
  Tl  Tl3  1  0.444  0.437  0.437  1.0
  Tl  Tl4  1  0.730  0.601  0.601  1.0
  W  W5  1  0.997  0.990  0.493  1.0
  W  W6  1  0.997  0.493  0.990  1.0
  O  O7  1  0.047  0.064  0.693  1.0
  O  O8  1  0.047  0.693  0.064  1.0
  O  O9  1  0.087  0.667  0.667  1.0
  O  O10  1  0.316  0.313  0.949  1.0
  O  O11  1  0.316  0.949  0.313  1.0
  O  O12  1  0.677  0.063  0.693  1.0
  O  O13  1  0.677  0.693  0.063  1.0
  O  O14  1  0.945  0.328  0.328  1.0
  O  O15  1  0.932  0.308  0.946  1.0
  O  O16  1  0.932  0.946  0.308  1.0
  F  F17  1  0.664  0.077  0.077  1.0
  F  F18  1  0.308  0.931  0.931  1.0
[/CIF]
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The compound described by MgTi2W2Tl2(O5F)2 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 4-coordinate geometry to one Tl(1), one O(5), two equivalent O(3), and one F(1) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(1), two equivalent O(6), one F(1), and one F(2) atom to form TiO4F2 octahedra that share corners with two equivalent Ti(2)O4F2 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-53°. In the second Ti site, Ti(2) is bonded to two equivalent O(3), two equivalent O(4), one F(1), and one F(2) atom to form TiO4F2 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra, corners with four equivalent W(1)O6 octahedra, and corners with two equivalent Tl(1)MgO3 tetrahedra. The corner-sharing octahedral tilt angles range from 33-53°. W(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form WO6 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra, corners with two equivalent Ti(2)O4F2 octahedra, corners with two equivalent W(1)O6 octahedra, and corners with two equivalent Tl(1)MgO3 tetrahedra. The corner-sharing octahedral tilt angles range from 34-53°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one Mg(1), one O(2), and two equivalent O(4) atoms to form distorted TlMgO3 tetrahedra that share corners with two equivalent Ti(2)O4F2 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-74°. In the second Tl site, Tl(2) is bonded in a 1-coordinate geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ti(1) and one W(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent W(1) and one Tl(1) atom. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1), one Ti(2), and one W(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ti(2), one W(1), and one Tl(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent W(1), and one Tl(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(1) and one W(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(1), and one Ti(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. is represented by the CIF card [CIF]
data_MgTi2Tl2W2(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.572
_cell_length_b   7.382
_cell_length_c   7.382
_cell_angle_alpha   60.558
_cell_angle_beta   59.287
_cell_angle_gamma   59.287
_symmetry_Int_Tables_number   1
_cell_volume   289.738
_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  0.274  0.260  0.260  1.0
  Ti  Ti1  1  0.993  0.988  0.988  1.0
  Ti  Ti2  1  0.504  0.984  0.984  1.0
  Tl  Tl3  1  0.444  0.437  0.437  1.0
  Tl  Tl4  1  0.730  0.601  0.601  1.0
  W  W5  1  0.997  0.990  0.493  1.0
  W  W6  1  0.997  0.493  0.990  1.0
  O  O7  1  0.047  0.064  0.693  1.0
  O  O8  1  0.047  0.693  0.064  1.0
  O  O9  1  0.087  0.667  0.667  1.0
  O  O10  1  0.316  0.313  0.949  1.0
  O  O11  1  0.316  0.949  0.313  1.0
  O  O12  1  0.677  0.063  0.693  1.0
  O  O13  1  0.677  0.693  0.063  1.0
  O  O14  1  0.945  0.328  0.328  1.0
  O  O15  1  0.932  0.308  0.946  1.0
  O  O16  1  0.932  0.946  0.308  1.0
  F  F17  1  0.664  0.077  0.077  1.0
  F  F18  1  0.308  0.931  0.931  1.0
[/CIF]
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