The compound described by TlMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure consists of four 7440-28-0 atoms inside a MnCl3 framework. In the MnCl3 framework, Mn(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to two equivalent Mn(1) atoms. In the second Cl site, Cl(2) is bonded in a linear geometry to two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MnTlCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.044
_cell_length_b   7.061
_cell_length_c   10.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   499.516
_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
  Mn  Mn0  1  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Tl  Tl4  1  0.015  1.000  0.250  1.0
  Tl  Tl5  1  0.515  0.500  0.250  1.0
  Tl  Tl6  1  0.485  0.500  0.750  1.0
  Tl  Tl7  1  0.985  0.000  0.750  1.0
  Cl  Cl8  1  0.720  0.281  0.519  1.0
  Cl  Cl9  1  0.220  0.219  0.981  1.0
  Cl  Cl10  1  0.780  0.781  0.481  1.0
  Cl  Cl11  1  0.280  0.719  0.019  1.0
  Cl  Cl12  1  0.280  0.719  0.481  1.0
  Cl  Cl13  1  0.780  0.781  0.019  1.0
  Cl  Cl14  1  0.220  0.219  0.519  1.0
  Cl  Cl15  1  0.720  0.281  0.981  1.0
  Cl  Cl16  1  0.502  0.962  0.750  1.0
  Cl  Cl17  1  0.002  0.538  0.750  1.0
  Cl  Cl18  1  0.998  0.462  0.250  1.0
  Cl  Cl19  1  0.498  0.038  0.250  1.0
[/CIF]
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The compound described by TlMnCl3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure consists of four 7440-28-0 atoms inside a MnCl3 framework. In the MnCl3 framework, Mn(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form corner-sharing MnCl6 octahedra. The corner-sharing octahedral tilt angles range from 12-16°. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted linear geometry to two equivalent Mn(1) atoms. In the second Cl site, Cl(2) is bonded in a linear geometry to two equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_MnTlCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.044
_cell_length_b   7.061
_cell_length_c   10.042
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   499.516
_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
  Mn  Mn0  1  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Tl  Tl4  1  0.015  1.000  0.250  1.0
  Tl  Tl5  1  0.515  0.500  0.250  1.0
  Tl  Tl6  1  0.485  0.500  0.750  1.0
  Tl  Tl7  1  0.985  0.000  0.750  1.0
  Cl  Cl8  1  0.720  0.281  0.519  1.0
  Cl  Cl9  1  0.220  0.219  0.981  1.0
  Cl  Cl10  1  0.780  0.781  0.481  1.0
  Cl  Cl11  1  0.280  0.719  0.019  1.0
  Cl  Cl12  1  0.280  0.719  0.481  1.0
  Cl  Cl13  1  0.780  0.781  0.019  1.0
  Cl  Cl14  1  0.220  0.219  0.519  1.0
  Cl  Cl15  1  0.720  0.281  0.981  1.0
  Cl  Cl16  1  0.502  0.962  0.750  1.0
  Cl  Cl17  1  0.002  0.538  0.750  1.0
  Cl  Cl18  1  0.998  0.462  0.250  1.0
  Cl  Cl19  1  0.498  0.038  0.250  1.0
[/CIF]
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