The material described by MgTl6Si2O7 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(6) atom. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one O(4) atom. In the second Tl site, Tl(2) is bonded in an L-shaped geometry to one O(1) and one O(4) atom. In the third Tl site, Tl(3) is bonded in a distorted L-shaped geometry to one O(2) and one O(5) atom. In the fourth Tl site, Tl(4) is bonded in a distorted T-shaped geometry to one O(3), one O(6), and one O(7) atom. In the fifth Tl site, Tl(5) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(7) atom. In the sixth Tl site, Tl(6) is bonded in a distorted T-shaped geometry to one O(2), one O(5), and one O(7) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one O(4), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Tl(2), one Tl(5), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Tl(3), one Tl(6), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Tl(4), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tl(1), one Tl(2), one Tl(5), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Tl(3), one Tl(6), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Tl(4), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted tetrahedral geometry to one Tl(4), one Tl(5), one Tl(6), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTl6Si2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.305
_cell_length_b   8.701
_cell_length_c   8.774
_cell_angle_alpha   62.773
_cell_angle_beta   91.989
_cell_angle_gamma   90.852
_symmetry_Int_Tables_number   1
_cell_volume   359.862
_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  0.705  0.531  0.559  1.0
  Tl  Tl1  1  0.721  0.894  0.253  1.0
  Tl  Tl2  1  0.714  0.882  0.701  1.0
  Tl  Tl3  1  0.752  0.361  0.957  1.0
  Tl  Tl4  1  0.216  0.219  0.659  1.0
  Tl  Tl5  1  0.210  0.082  0.293  1.0
  Tl  Tl6  1  0.185  0.608  0.124  1.0
  Si  Si7  1  0.167  0.652  0.655  1.0
  Si  Si8  1  0.677  0.302  0.356  1.0
  O  O9  1  0.259  0.853  0.588  1.0
  O  O10  1  0.130  0.549  0.863  1.0
  O  O11  1  0.349  0.546  0.587  1.0
  O  O12  1  0.769  0.107  0.389  1.0
  O  O13  1  0.772  0.452  0.170  1.0
  O  O14  1  0.786  0.342  0.513  1.0
  O  O15  1  0.362  0.303  0.357  1.0
[/CIF]
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The material described by MgTl6Si2O7 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a distorted bent 120 degrees geometry to one O(3) and one O(6) atom. There are six inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a distorted single-bond geometry to one O(4) atom. In the second Tl site, Tl(2) is bonded in an L-shaped geometry to one O(1) and one O(4) atom. In the third Tl site, Tl(3) is bonded in a distorted L-shaped geometry to one O(2) and one O(5) atom. In the fourth Tl site, Tl(4) is bonded in a distorted T-shaped geometry to one O(3), one O(6), and one O(7) atom. In the fifth Tl site, Tl(5) is bonded in a 3-coordinate geometry to one O(1), one O(4), and one O(7) atom. In the sixth Tl site, Tl(6) is bonded in a distorted T-shaped geometry to one O(2), one O(5), and one O(7) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a trigonal non-coplanar geometry to one O(1), one O(2), and one O(3) atom. In the second Si site, Si(2) is bonded in a tetrahedral geometry to one O(4), one O(5), one O(6), and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Tl(2), one Tl(5), and one Si(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Tl(3), one Tl(6), and one Si(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Tl(4), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Tl(1), one Tl(2), one Tl(5), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Tl(3), one Tl(6), and one Si(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Tl(4), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted tetrahedral geometry to one Tl(4), one Tl(5), one Tl(6), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTl6Si2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.305
_cell_length_b   8.701
_cell_length_c   8.774
_cell_angle_alpha   62.773
_cell_angle_beta   91.989
_cell_angle_gamma   90.852
_symmetry_Int_Tables_number   1
_cell_volume   359.862
_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  0.705  0.531  0.559  1.0
  Tl  Tl1  1  0.721  0.894  0.253  1.0
  Tl  Tl2  1  0.714  0.882  0.701  1.0
  Tl  Tl3  1  0.752  0.361  0.957  1.0
  Tl  Tl4  1  0.216  0.219  0.659  1.0
  Tl  Tl5  1  0.210  0.082  0.293  1.0
  Tl  Tl6  1  0.185  0.608  0.124  1.0
  Si  Si7  1  0.167  0.652  0.655  1.0
  Si  Si8  1  0.677  0.302  0.356  1.0
  O  O9  1  0.259  0.853  0.588  1.0
  O  O10  1  0.130  0.549  0.863  1.0
  O  O11  1  0.349  0.546  0.587  1.0
  O  O12  1  0.769  0.107  0.389  1.0
  O  O13  1  0.772  0.452  0.170  1.0
  O  O14  1  0.786  0.342  0.513  1.0
  O  O15  1  0.362  0.303  0.357  1.0
[/CIF]
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