The crystal structure described by HgTlF3 crystallizes in the orthorhombic Pbam space group. Hg(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles range from 22-33°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one F(1) and two equivalent F(4) atoms. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to two equivalent F(3) atoms. There are five inequivalent F sites. In the first F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) and two equivalent Tl(1) atoms. In the second F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Hg(1) atoms. In the third F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) and one Tl(1) atom. In the fourth F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) atoms. In the fifth F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Hg(1) and one Tl(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlHgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.201
_cell_length_b   8.828
_cell_length_c   13.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   715.959
_cell_formula_units_Z   8
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
  Tl  Tl0  1  0.260  0.000  0.881  1.0
  Tl  Tl1  1  0.760  0.000  0.619  1.0
  Tl  Tl2  1  0.740  0.000  0.119  1.0
  Tl  Tl3  1  0.240  0.000  0.381  1.0
  Tl  Tl4  1  0.250  0.500  0.873  1.0
  Tl  Tl5  1  0.750  0.500  0.627  1.0
  Tl  Tl6  1  0.750  0.500  0.127  1.0
  Tl  Tl7  1  0.250  0.500  0.373  1.0
  Hg  Hg8  1  0.749  0.250  0.874  1.0
  Hg  Hg9  1  0.249  0.750  0.626  1.0
  Hg  Hg10  1  0.251  0.250  0.126  1.0
  Hg  Hg11  1  0.751  0.750  0.374  1.0
  Hg  Hg12  1  0.251  0.750  0.126  1.0
  Hg  Hg13  1  0.751  0.250  0.374  1.0
  Hg  Hg14  1  0.749  0.750  0.874  1.0
  Hg  Hg15  1  0.249  0.250  0.626  1.0
  F  F16  1  0.711  0.000  0.830  1.0
  F  F17  1  0.211  0.000  0.670  1.0
  F  F18  1  0.289  0.000  0.170  1.0
  F  F19  1  0.789  0.000  0.330  1.0
  F  F20  1  0.693  0.500  0.917  1.0
  F  F21  1  0.193  0.500  0.583  1.0
  F  F22  1  0.307  0.500  0.083  1.0
  F  F23  1  0.807  0.500  0.417  1.0
  F  F24  1  0.963  0.303  0.737  1.0
  F  F25  1  0.463  0.697  0.763  1.0
  F  F26  1  0.037  0.303  0.263  1.0
  F  F27  1  0.537  0.697  0.237  1.0
  F  F28  1  0.037  0.697  0.263  1.0
  F  F29  1  0.537  0.303  0.237  1.0
  F  F30  1  0.963  0.697  0.737  1.0
  F  F31  1  0.463  0.303  0.763  1.0
  F  F32  1  0.000  0.188  0.500  1.0
  F  F33  1  0.500  0.812  0.000  1.0
  F  F34  1  0.000  0.812  0.500  1.0
  F  F35  1  0.500  0.188  0.000  1.0
  F  F36  1  0.000  0.201  0.000  1.0
  F  F37  1  0.500  0.799  0.500  1.0
  F  F38  1  0.000  0.799  0.000  1.0
  F  F39  1  0.500  0.201  0.500  1.0
[/CIF]
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The crystal structure described by HgTlF3 crystallizes in the orthorhombic Pbam space group. Hg(1) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles range from 22-33°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 3-coordinate geometry to one F(1) and two equivalent F(4) atoms. In the second Tl site, Tl(2) is bonded in a 2-coordinate geometry to two equivalent F(3) atoms. There are five inequivalent F sites. In the first F site, F(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) and two equivalent Tl(1) atoms. In the second F site, F(5) is bonded in a bent 150 degrees geometry to two equivalent Hg(1) atoms. In the third F site, F(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) and one Tl(1) atom. In the fourth F site, F(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Hg(1) atoms. In the fifth F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Hg(1) and one Tl(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlHgF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.201
_cell_length_b   8.828
_cell_length_c   13.079
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   715.959
_cell_formula_units_Z   8
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
  Tl  Tl0  1  0.260  0.000  0.881  1.0
  Tl  Tl1  1  0.760  0.000  0.619  1.0
  Tl  Tl2  1  0.740  0.000  0.119  1.0
  Tl  Tl3  1  0.240  0.000  0.381  1.0
  Tl  Tl4  1  0.250  0.500  0.873  1.0
  Tl  Tl5  1  0.750  0.500  0.627  1.0
  Tl  Tl6  1  0.750  0.500  0.127  1.0
  Tl  Tl7  1  0.250  0.500  0.373  1.0
  Hg  Hg8  1  0.749  0.250  0.874  1.0
  Hg  Hg9  1  0.249  0.750  0.626  1.0
  Hg  Hg10  1  0.251  0.250  0.126  1.0
  Hg  Hg11  1  0.751  0.750  0.374  1.0
  Hg  Hg12  1  0.251  0.750  0.126  1.0
  Hg  Hg13  1  0.751  0.250  0.374  1.0
  Hg  Hg14  1  0.749  0.750  0.874  1.0
  Hg  Hg15  1  0.249  0.250  0.626  1.0
  F  F16  1  0.711  0.000  0.830  1.0
  F  F17  1  0.211  0.000  0.670  1.0
  F  F18  1  0.289  0.000  0.170  1.0
  F  F19  1  0.789  0.000  0.330  1.0
  F  F20  1  0.693  0.500  0.917  1.0
  F  F21  1  0.193  0.500  0.583  1.0
  F  F22  1  0.307  0.500  0.083  1.0
  F  F23  1  0.807  0.500  0.417  1.0
  F  F24  1  0.963  0.303  0.737  1.0
  F  F25  1  0.463  0.697  0.763  1.0
  F  F26  1  0.037  0.303  0.263  1.0
  F  F27  1  0.537  0.697  0.237  1.0
  F  F28  1  0.037  0.697  0.263  1.0
  F  F29  1  0.537  0.303  0.237  1.0
  F  F30  1  0.963  0.697  0.737  1.0
  F  F31  1  0.463  0.303  0.763  1.0
  F  F32  1  0.000  0.188  0.500  1.0
  F  F33  1  0.500  0.812  0.000  1.0
  F  F34  1  0.000  0.812  0.500  1.0
  F  F35  1  0.500  0.188  0.000  1.0
  F  F36  1  0.000  0.201  0.000  1.0
  F  F37  1  0.500  0.799  0.500  1.0
  F  F38  1  0.000  0.799  0.000  1.0
  F  F39  1  0.500  0.201  0.500  1.0
[/CIF]
.