The compound described by TiTl2(GeO3)3 crystallizes in the hexagonal P6_3/m space group. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ge(1)O4 tetrahedra. Tl(1) is bonded in a distorted trigonal planar geometry to three equivalent O(1) atoms. Ge(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form GeO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Tl(1), and one Ge(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Ge(1) atoms. is represented by the CIF card [CIF]
data_TiTl2(GeO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.985
_cell_length_b   6.985
_cell_length_c   10.378
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   438.482
_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
  Ti  Ti0  1  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Tl  Tl2  1  0.333  0.667  0.446  1.0
  Tl  Tl3  1  0.667  0.333  0.946  1.0
  Tl  Tl4  1  0.667  0.333  0.554  1.0
  Tl  Tl5  1  0.333  0.667  0.054  1.0
  Ge  Ge6  1  0.246  0.879  0.750  1.0
  Ge  Ge7  1  0.634  0.754  0.750  1.0
  Ge  Ge8  1  0.121  0.366  0.750  1.0
  Ge  Ge9  1  0.366  0.246  0.250  1.0
  Ge  Ge10  1  0.879  0.634  0.250  1.0
  Ge  Ge11  1  0.754  0.121  0.250  1.0
  O  O12  1  0.230  0.230  0.392  1.0
  O  O13  1  0.000  0.230  0.892  1.0
  O  O14  1  0.230  1.000  0.892  1.0
  O  O15  1  0.770  0.000  0.392  1.0
  O  O16  1  1.000  0.770  0.392  1.0
  O  O17  1  0.770  0.770  0.892  1.0
  O  O18  1  0.770  0.770  0.608  1.0
  O  O19  1  1.000  0.770  0.108  1.0
  O  O20  1  0.770  0.000  0.108  1.0
  O  O21  1  0.230  1.000  0.608  1.0
  O  O22  1  0.000  0.230  0.608  1.0
  O  O23  1  0.230  0.230  0.108  1.0
  O  O24  1  0.475  0.065  0.250  1.0
  O  O25  1  0.410  0.475  0.750  1.0
  O  O26  1  0.065  0.590  0.750  1.0
  O  O27  1  0.935  0.410  0.250  1.0
  O  O28  1  0.590  0.525  0.250  1.0
  O  O29  1  0.525  0.935  0.750  1.0
[/CIF]
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The compound described by TiTl2(GeO3)3 crystallizes in the hexagonal P6_3/m space group. Ti(1) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ge(1)O4 tetrahedra. Tl(1) is bonded in a distorted trigonal planar geometry to three equivalent O(1) atoms. Ge(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form GeO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ge(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ti(1), one Tl(1), and one Ge(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to two equivalent Ge(1) atoms. is represented by the CIF card [CIF]
data_TiTl2(GeO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.985
_cell_length_b   6.985
_cell_length_c   10.378
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   438.482
_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
  Ti  Ti0  1  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  Tl  Tl2  1  0.333  0.667  0.446  1.0
  Tl  Tl3  1  0.667  0.333  0.946  1.0
  Tl  Tl4  1  0.667  0.333  0.554  1.0
  Tl  Tl5  1  0.333  0.667  0.054  1.0
  Ge  Ge6  1  0.246  0.879  0.750  1.0
  Ge  Ge7  1  0.634  0.754  0.750  1.0
  Ge  Ge8  1  0.121  0.366  0.750  1.0
  Ge  Ge9  1  0.366  0.246  0.250  1.0
  Ge  Ge10  1  0.879  0.634  0.250  1.0
  Ge  Ge11  1  0.754  0.121  0.250  1.0
  O  O12  1  0.230  0.230  0.392  1.0
  O  O13  1  0.000  0.230  0.892  1.0
  O  O14  1  0.230  1.000  0.892  1.0
  O  O15  1  0.770  0.000  0.392  1.0
  O  O16  1  1.000  0.770  0.392  1.0
  O  O17  1  0.770  0.770  0.892  1.0
  O  O18  1  0.770  0.770  0.608  1.0
  O  O19  1  1.000  0.770  0.108  1.0
  O  O20  1  0.770  0.000  0.108  1.0
  O  O21  1  0.230  1.000  0.608  1.0
  O  O22  1  0.000  0.230  0.608  1.0
  O  O23  1  0.230  0.230  0.108  1.0
  O  O24  1  0.475  0.065  0.250  1.0
  O  O25  1  0.410  0.475  0.750  1.0
  O  O26  1  0.065  0.590  0.750  1.0
  O  O27  1  0.935  0.410  0.250  1.0
  O  O28  1  0.590  0.525  0.250  1.0
  O  O29  1  0.525  0.935  0.750  1.0
[/CIF]
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