The material described by Tl6Si2O7 crystallizes in the trigonal P-3 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. In the second Tl site, Tl(2) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(2) and three equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Tl(1), two equivalent Tl(2), and one Si(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Tl(2), two equivalent Tl(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_Tl6Si2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.707
_cell_length_b   9.707
_cell_length_c   7.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   647.258
_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
  Tl  Tl0  1  0.036  0.351  0.369  1.0
  Tl  Tl1  1  0.315  0.964  0.369  1.0
  Tl  Tl2  1  0.649  0.685  0.369  1.0
  Tl  Tl3  1  0.964  0.649  0.631  1.0
  Tl  Tl4  1  0.685  0.036  0.631  1.0
  Tl  Tl5  1  0.351  0.315  0.631  1.0
  Tl  Tl6  1  0.050  0.358  0.880  1.0
  Tl  Tl7  1  0.307  0.950  0.880  1.0
  Tl  Tl8  1  0.642  0.693  0.880  1.0
  Tl  Tl9  1  0.950  0.642  0.120  1.0
  Tl  Tl10  1  0.693  0.050  0.120  1.0
  Tl  Tl11  1  0.358  0.307  0.120  1.0
  Si  Si12  1  0.333  0.667  0.167  1.0
  Si  Si13  1  0.667  0.333  0.415  1.0
  Si  Si14  1  0.333  0.667  0.585  1.0
  Si  Si15  1  0.667  0.333  0.833  1.0
  O  O16  1  0.851  0.447  0.888  1.0
  O  O17  1  0.553  0.404  0.888  1.0
  O  O18  1  0.596  0.149  0.888  1.0
  O  O19  1  0.404  0.851  0.112  1.0
  O  O20  1  0.667  0.333  0.624  1.0
  O  O21  1  0.333  0.667  0.376  1.0
  O  O22  1  0.598  0.149  0.359  1.0
  O  O23  1  0.551  0.402  0.359  1.0
  O  O24  1  0.851  0.449  0.359  1.0
  O  O25  1  0.402  0.851  0.641  1.0
  O  O26  1  0.449  0.598  0.641  1.0
  O  O27  1  0.149  0.551  0.641  1.0
  O  O28  1  0.149  0.553  0.112  1.0
  O  O29  1  0.447  0.596  0.112  1.0
[/CIF]
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The material described by Tl6Si2O7 crystallizes in the trigonal P-3 space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one O(1) and two equivalent O(3) atoms. In the second Tl site, Tl(2) is bonded in a distorted T-shaped geometry to one O(3) and two equivalent O(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(2) and three equivalent O(3) atoms to form corner-sharing SiO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Tl(1), two equivalent Tl(2), and one Si(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Tl(2), two equivalent Tl(1), and one Si(2) atom. is represented by the CIF card [CIF]
data_Tl6Si2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.707
_cell_length_b   9.707
_cell_length_c   7.931
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   647.258
_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
  Tl  Tl0  1  0.036  0.351  0.369  1.0
  Tl  Tl1  1  0.315  0.964  0.369  1.0
  Tl  Tl2  1  0.649  0.685  0.369  1.0
  Tl  Tl3  1  0.964  0.649  0.631  1.0
  Tl  Tl4  1  0.685  0.036  0.631  1.0
  Tl  Tl5  1  0.351  0.315  0.631  1.0
  Tl  Tl6  1  0.050  0.358  0.880  1.0
  Tl  Tl7  1  0.307  0.950  0.880  1.0
  Tl  Tl8  1  0.642  0.693  0.880  1.0
  Tl  Tl9  1  0.950  0.642  0.120  1.0
  Tl  Tl10  1  0.693  0.050  0.120  1.0
  Tl  Tl11  1  0.358  0.307  0.120  1.0
  Si  Si12  1  0.333  0.667  0.167  1.0
  Si  Si13  1  0.667  0.333  0.415  1.0
  Si  Si14  1  0.333  0.667  0.585  1.0
  Si  Si15  1  0.667  0.333  0.833  1.0
  O  O16  1  0.851  0.447  0.888  1.0
  O  O17  1  0.553  0.404  0.888  1.0
  O  O18  1  0.596  0.149  0.888  1.0
  O  O19  1  0.404  0.851  0.112  1.0
  O  O20  1  0.667  0.333  0.624  1.0
  O  O21  1  0.333  0.667  0.376  1.0
  O  O22  1  0.598  0.149  0.359  1.0
  O  O23  1  0.551  0.402  0.359  1.0
  O  O24  1  0.851  0.449  0.359  1.0
  O  O25  1  0.402  0.851  0.641  1.0
  O  O26  1  0.449  0.598  0.641  1.0
  O  O27  1  0.149  0.551  0.641  1.0
  O  O28  1  0.149  0.553  0.112  1.0
  O  O29  1  0.447  0.596  0.112  1.0
[/CIF]
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