The structure described by MgNbTlOBr4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one Tl(1), one Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. Nb(1) is bonded to two equivalent O(1), one Br(1), one Br(2), one Br(3), and one Br(4) atom to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. Tl(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Br(1), and two equivalent Br(4) atoms. O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Mg(1), one Nb(1), and two equivalent Tl(1) atoms. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Nb(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Nb(1) atom. In the fourth Br site, Br(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_MgNbTlBr4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.968
_cell_length_b   7.763
_cell_length_c   7.755
_cell_angle_alpha   107.207
_cell_angle_beta   90.023
_cell_angle_gamma   104.650
_symmetry_Int_Tables_number   1
_cell_volume   220.051
_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  0.814  0.633  0.888  1.0
  Nb  Nb1  1  0.491  0.987  0.491  1.0
  Tl  Tl2  1  0.045  0.086  0.053  1.0
  Br  Br3  1  0.635  0.271  0.816  1.0
  Br  Br4  1  0.353  0.706  0.682  1.0
  Br  Br5  1  0.343  0.695  0.148  1.0
  Br  Br6  1  0.634  0.271  0.350  1.0
  O  O7  1  0.984  0.974  0.489  1.0
[/CIF]
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The structure described by MgNbTlOBr4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one Tl(1), one Br(1), two equivalent Br(2), and two equivalent Br(3) atoms. Nb(1) is bonded to two equivalent O(1), one Br(1), one Br(2), one Br(3), and one Br(4) atom to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. Tl(1) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Br(1), and two equivalent Br(4) atoms. O(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to one Mg(1), one Nb(1), and two equivalent Tl(1) atoms. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Nb(1) atom. In the third Br site, Br(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Nb(1) atom. In the fourth Br site, Br(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Tl(1) atoms. is represented by the CIF card [CIF]
data_MgNbTlBr4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.968
_cell_length_b   7.763
_cell_length_c   7.755
_cell_angle_alpha   107.207
_cell_angle_beta   90.023
_cell_angle_gamma   104.650
_symmetry_Int_Tables_number   1
_cell_volume   220.051
_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  0.814  0.633  0.888  1.0
  Nb  Nb1  1  0.491  0.987  0.491  1.0
  Tl  Tl2  1  0.045  0.086  0.053  1.0
  Br  Br3  1  0.635  0.271  0.816  1.0
  Br  Br4  1  0.353  0.706  0.682  1.0
  Br  Br5  1  0.343  0.695  0.148  1.0
  Br  Br6  1  0.634  0.271  0.350  1.0
  O  O7  1  0.984  0.974  0.489  1.0
[/CIF]
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