The material described by TlMgCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure consists of four 7440-28-0 atoms inside a MgCl3 framework. In the MgCl3 framework, Mg(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to two equivalent Mg(1) atoms. In the second Cl site, Cl(2) is bonded in a linear geometry to two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTlCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.025
_cell_length_b   7.006
_cell_length_c   9.986
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   491.498
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.000  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Tl  Tl4  1  0.002  0.482  0.250  1.0
  Tl  Tl5  1  0.998  0.518  0.750  1.0
  Tl  Tl6  1  0.502  0.018  0.750  1.0
  Tl  Tl7  1  0.498  0.982  0.250  1.0
  Cl  Cl8  1  0.277  0.224  0.016  1.0
  Cl  Cl9  1  0.723  0.776  0.984  1.0
  Cl  Cl10  1  0.777  0.276  0.984  1.0
  Cl  Cl11  1  0.723  0.776  0.516  1.0
  Cl  Cl12  1  0.223  0.724  0.016  1.0
  Cl  Cl13  1  0.277  0.224  0.484  1.0
  Cl  Cl14  1  0.223  0.724  0.484  1.0
  Cl  Cl15  1  0.777  0.276  0.516  1.0
  Cl  Cl16  1  0.532  0.500  0.250  1.0
  Cl  Cl17  1  0.468  0.500  0.750  1.0
  Cl  Cl18  1  0.032  0.000  0.750  1.0
  Cl  Cl19  1  0.968  1.000  0.250  1.0
[/CIF]
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The material described by TlMgCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure consists of four 7440-28-0 atoms inside a MgCl3 framework. In the MgCl3 framework, Mg(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to two equivalent Mg(1) atoms. In the second Cl site, Cl(2) is bonded in a linear geometry to two equivalent Mg(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTlCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.025
_cell_length_b   7.006
_cell_length_c   9.986
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   491.498
_cell_formula_units_Z   4
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  0.000  0.000  0.000  1.0
  Mg  Mg1  1  0.500  0.500  0.000  1.0
  Mg  Mg2  1  0.000  0.000  0.500  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Tl  Tl4  1  0.002  0.482  0.250  1.0
  Tl  Tl5  1  0.998  0.518  0.750  1.0
  Tl  Tl6  1  0.502  0.018  0.750  1.0
  Tl  Tl7  1  0.498  0.982  0.250  1.0
  Cl  Cl8  1  0.277  0.224  0.016  1.0
  Cl  Cl9  1  0.723  0.776  0.984  1.0
  Cl  Cl10  1  0.777  0.276  0.984  1.0
  Cl  Cl11  1  0.723  0.776  0.516  1.0
  Cl  Cl12  1  0.223  0.724  0.016  1.0
  Cl  Cl13  1  0.277  0.224  0.484  1.0
  Cl  Cl14  1  0.223  0.724  0.484  1.0
  Cl  Cl15  1  0.777  0.276  0.516  1.0
  Cl  Cl16  1  0.532  0.500  0.250  1.0
  Cl  Cl17  1  0.468  0.500  0.750  1.0
  Cl  Cl18  1  0.032  0.000  0.750  1.0
  Cl  Cl19  1  0.968  1.000  0.250  1.0
[/CIF]
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