The material described by MgNbTlOBr4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one Br(2), one Br(3), and two equivalent Br(1) atoms to form MgBr4 tetrahedra that share corners with four equivalent Nb(1)Br4O2 octahedra and corners with two equivalent Mg(1)Br4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-65°. 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 NbBr4O2 octahedra that share corners with two equivalent Nb(1)Br4O2 octahedra and corners with four equivalent Mg(1)Br4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. Tl(1) is bonded in a distorted L-shaped geometry to 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 trigonal non-coplanar geometry to two equivalent Mg(1) and one Nb(1) atom. In the second Br site, Br(2) is bonded in a linear geometry to one Mg(1) and one Nb(1) atom. In the third Br site, Br(3) is bonded in a distorted bent 150 degrees geometry to one 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 file [CIF]
data_MgNbTlBr4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.995
_cell_length_b   7.851
_cell_length_c   8.119
_cell_angle_alpha   107.589
_cell_angle_beta   90.117
_cell_angle_gamma   104.335
_symmetry_Int_Tables_number   1
_cell_volume   234.365
_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  0.261  0.523  0.849  1.0
  Nb  Nb1  1  0.499  0.994  0.483  1.0
  Tl  Tl2  1  0.006  0.011  0.065  1.0
  Br  Br3  1  0.648  0.292  0.804  1.0
  Br  Br4  1  0.370  0.750  0.688  1.0
  Br  Br5  1  0.342  0.692  0.174  1.0
  Br  Br6  1  0.625  0.260  0.332  1.0
  O  O7  1  0.998  0.993  0.488  1.0
[/CIF]
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The material described by MgNbTlOBr4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one Br(2), one Br(3), and two equivalent Br(1) atoms to form MgBr4 tetrahedra that share corners with four equivalent Nb(1)Br4O2 octahedra and corners with two equivalent Mg(1)Br4 tetrahedra. The corner-sharing octahedral tilt angles range from 4-65°. 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 NbBr4O2 octahedra that share corners with two equivalent Nb(1)Br4O2 octahedra and corners with four equivalent Mg(1)Br4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. Tl(1) is bonded in a distorted L-shaped geometry to 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 trigonal non-coplanar geometry to two equivalent Mg(1) and one Nb(1) atom. In the second Br site, Br(2) is bonded in a linear geometry to one Mg(1) and one Nb(1) atom. In the third Br site, Br(3) is bonded in a distorted bent 150 degrees geometry to one 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 file [CIF]
data_MgNbTlBr4O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.995
_cell_length_b   7.851
_cell_length_c   8.119
_cell_angle_alpha   107.589
_cell_angle_beta   90.117
_cell_angle_gamma   104.335
_symmetry_Int_Tables_number   1
_cell_volume   234.365
_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  0.261  0.523  0.849  1.0
  Nb  Nb1  1  0.499  0.994  0.483  1.0
  Tl  Tl2  1  0.006  0.011  0.065  1.0
  Br  Br3  1  0.648  0.292  0.804  1.0
  Br  Br4  1  0.370  0.750  0.688  1.0
  Br  Br5  1  0.342  0.692  0.174  1.0
  Br  Br6  1  0.625  0.260  0.332  1.0
  O  O7  1  0.998  0.993  0.488  1.0
[/CIF]
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