The material described by MgTi2W2Tl2(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one O(6), one O(7), and one F(2) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(2), one O(9), one F(1), and one F(2) atom to form TiO4F2 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, and  a cornercorner with one Ti(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-33°. In the second Ti site, Ti(2) is bonded to one O(4), one O(5), one O(6), one O(7), and one F(1) atom to form distorted TiO4F trigonal bipyramids that share  a cornercorner with one Ti(1)O4F2 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 32-55°. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(8) atom to form WO6 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra, corners with two equivalent W(2)O6 octahedra, and corners with two equivalent Ti(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-44°. In the second W site, W(2) is bonded to one O(2), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form WO6 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra, corners with two equivalent W(1)O6 octahedra, and corners with two equivalent Ti(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 27-44°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 1-coordinate geometry to one O(7) atom. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to one O(1) and one O(8) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one W(1), and one Tl(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one W(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one W(1) and one W(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(2) and one W(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one W(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(2), and one W(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(2), one W(2), and one Tl(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one W(1), one W(2), and one Tl(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one W(2) atom. In the tenth O site, O(10) 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 bent 120 degrees geometry to one Ti(1) and one Ti(2) atom. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Ti(1) atom. is represented by the CIF file [CIF]
data_MgTi2Tl2W2(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.919
_cell_length_b   7.574
_cell_length_c   7.572
_cell_angle_alpha   58.854
_cell_angle_beta   56.236
_cell_angle_gamma   56.390
_symmetry_Int_Tables_number   1
_cell_volume   299.685
_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  0.636  0.787  0.776  1.0
  Ti  Ti1  1  0.003  0.009  0.999  1.0
  Ti  Ti2  1  0.504  0.044  0.035  1.0
  Tl  Tl3  1  0.451  0.419  0.413  1.0
  Tl  Tl4  1  0.831  0.479  0.567  1.0
  W  W5  1  0.994  0.995  0.502  1.0
  W  W6  1  0.986  0.511  0.006  1.0
  O  O7  1  0.003  0.086  0.705  1.0
  O  O8  1  0.003  0.707  0.068  1.0
  O  O9  1  0.049  0.687  0.677  1.0
  O  O10  1  0.308  0.311  0.950  1.0
  O  O11  1  0.306  0.952  0.307  1.0
  O  O12  1  0.666  0.057  0.704  1.0
  O  O13  1  0.660  0.699  0.057  1.0
  O  O14  1  0.898  0.318  0.332  1.0
  O  O15  1  0.963  0.302  0.938  1.0
  O  O16  1  0.967  0.935  0.288  1.0
  F  F17  1  0.655  0.111  0.106  1.0
  F  F18  1  0.326  0.885  0.875  1.0
[/CIF]
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The material described by MgTi2W2Tl2(O5F)2 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 3-coordinate geometry to one O(6), one O(7), and one F(2) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(2), one O(9), one F(1), and one F(2) atom to form TiO4F2 octahedra that share corners with two equivalent W(1)O6 octahedra, corners with two equivalent W(2)O6 octahedra, and  a cornercorner with one Ti(2)O4F trigonal bipyramid. The corner-sharing octahedral tilt angles range from 27-33°. In the second Ti site, Ti(2) is bonded to one O(4), one O(5), one O(6), one O(7), and one F(1) atom to form distorted TiO4F trigonal bipyramids that share  a cornercorner with one Ti(1)O4F2 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 32-55°. There are two inequivalent W sites. In the first W site, W(1) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(8) atom to form WO6 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra, corners with two equivalent W(2)O6 octahedra, and corners with two equivalent Ti(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 32-44°. In the second W site, W(2) is bonded to one O(2), one O(3), one O(4), one O(7), one O(8), and one O(9) atom to form WO6 octahedra that share corners with two equivalent Ti(1)O4F2 octahedra, corners with two equivalent W(1)O6 octahedra, and corners with two equivalent Ti(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles range from 27-44°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 1-coordinate geometry to one O(7) atom. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to one O(1) and one O(8) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one W(1), and one Tl(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one W(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one W(1) and one W(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(2) and one W(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one W(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mg(1), one Ti(2), and one W(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(2), one W(2), and one Tl(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one W(1), one W(2), and one Tl(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one W(2) atom. In the tenth O site, O(10) 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 bent 120 degrees geometry to one Ti(1) and one Ti(2) atom. In the second F site, F(2) is bonded in a linear geometry to one Mg(1) and one Ti(1) atom. is represented by the CIF file [CIF]
data_MgTi2Tl2W2(O5F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.919
_cell_length_b   7.574
_cell_length_c   7.572
_cell_angle_alpha   58.854
_cell_angle_beta   56.236
_cell_angle_gamma   56.390
_symmetry_Int_Tables_number   1
_cell_volume   299.685
_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  0.636  0.787  0.776  1.0
  Ti  Ti1  1  0.003  0.009  0.999  1.0
  Ti  Ti2  1  0.504  0.044  0.035  1.0
  Tl  Tl3  1  0.451  0.419  0.413  1.0
  Tl  Tl4  1  0.831  0.479  0.567  1.0
  W  W5  1  0.994  0.995  0.502  1.0
  W  W6  1  0.986  0.511  0.006  1.0
  O  O7  1  0.003  0.086  0.705  1.0
  O  O8  1  0.003  0.707  0.068  1.0
  O  O9  1  0.049  0.687  0.677  1.0
  O  O10  1  0.308  0.311  0.950  1.0
  O  O11  1  0.306  0.952  0.307  1.0
  O  O12  1  0.666  0.057  0.704  1.0
  O  O13  1  0.660  0.699  0.057  1.0
  O  O14  1  0.898  0.318  0.332  1.0
  O  O15  1  0.963  0.302  0.938  1.0
  O  O16  1  0.967  0.935  0.288  1.0
  F  F17  1  0.655  0.111  0.106  1.0
  F  F18  1  0.326  0.885  0.875  1.0
[/CIF]
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