The material structure described by TlZrF5 crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms. Tl(1) is bonded in a distorted water-like geometry to one F(3) and one F(5) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Zr(1) and one Tl(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to two equivalent Zr(1) and one Tl(1) atom. is represented by the CIF card [CIF]
data_ZrTlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.945
_cell_length_b   7.404
_cell_length_c   7.941
_cell_angle_alpha   63.537
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.151
_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
  Zr  Zr0  1  0.837  0.509  0.661  1.0
  Zr  Zr1  1  0.337  0.491  0.839  1.0
  Zr  Zr2  1  0.163  0.491  0.339  1.0
  Zr  Zr3  1  0.663  0.509  0.161  1.0
  Tl  Tl4  1  0.470  0.929  0.300  1.0
  Tl  Tl5  1  0.970  0.071  0.200  1.0
  Tl  Tl6  1  0.530  0.071  0.700  1.0
  Tl  Tl7  1  0.030  0.929  0.800  1.0
  F  F8  1  0.065  0.495  0.792  1.0
  F  F9  1  0.565  0.505  0.708  1.0
  F  F10  1  0.935  0.505  0.208  1.0
  F  F11  1  0.435  0.495  0.292  1.0
  F  F12  1  0.793  0.802  0.590  1.0
  F  F13  1  0.293  0.198  0.910  1.0
  F  F14  1  0.207  0.198  0.410  1.0
  F  F15  1  0.707  0.802  0.090  1.0
  F  F16  1  0.209  0.784  0.161  1.0
  F  F17  1  0.709  0.216  0.339  1.0
  F  F18  1  0.791  0.216  0.839  1.0
  F  F19  1  0.291  0.784  0.661  1.0
  F  F20  1  0.710  0.514  0.432  1.0
  F  F21  1  0.210  0.486  0.068  1.0
  F  F22  1  0.290  0.486  0.568  1.0
  F  F23  1  0.790  0.514  0.932  1.0
  F  F24  1  0.494  0.678  0.929  1.0
  F  F25  1  0.994  0.322  0.571  1.0
  F  F26  1  0.506  0.322  0.071  1.0
  F  F27  1  0.006  0.678  0.429  1.0
[/CIF]
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The material structure described by TlZrF5 crystallizes in the monoclinic P2_1/c space group. Zr(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), two equivalent F(1), two equivalent F(4), and two equivalent F(5) atoms. Tl(1) is bonded in a distorted water-like geometry to one F(3) and one F(5) atom. There are five inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the second F site, F(2) is bonded in a single-bond geometry to one Zr(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Zr(1) and one Tl(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to two equivalent Zr(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to two equivalent Zr(1) and one Tl(1) atom. is represented by the CIF card [CIF]
data_ZrTlF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.945
_cell_length_b   7.404
_cell_length_c   7.941
_cell_angle_alpha   63.537
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   418.151
_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
  Zr  Zr0  1  0.837  0.509  0.661  1.0
  Zr  Zr1  1  0.337  0.491  0.839  1.0
  Zr  Zr2  1  0.163  0.491  0.339  1.0
  Zr  Zr3  1  0.663  0.509  0.161  1.0
  Tl  Tl4  1  0.470  0.929  0.300  1.0
  Tl  Tl5  1  0.970  0.071  0.200  1.0
  Tl  Tl6  1  0.530  0.071  0.700  1.0
  Tl  Tl7  1  0.030  0.929  0.800  1.0
  F  F8  1  0.065  0.495  0.792  1.0
  F  F9  1  0.565  0.505  0.708  1.0
  F  F10  1  0.935  0.505  0.208  1.0
  F  F11  1  0.435  0.495  0.292  1.0
  F  F12  1  0.793  0.802  0.590  1.0
  F  F13  1  0.293  0.198  0.910  1.0
  F  F14  1  0.207  0.198  0.410  1.0
  F  F15  1  0.707  0.802  0.090  1.0
  F  F16  1  0.209  0.784  0.161  1.0
  F  F17  1  0.709  0.216  0.339  1.0
  F  F18  1  0.791  0.216  0.839  1.0
  F  F19  1  0.291  0.784  0.661  1.0
  F  F20  1  0.710  0.514  0.432  1.0
  F  F21  1  0.210  0.486  0.068  1.0
  F  F22  1  0.290  0.486  0.568  1.0
  F  F23  1  0.790  0.514  0.932  1.0
  F  F24  1  0.494  0.678  0.929  1.0
  F  F25  1  0.994  0.322  0.571  1.0
  F  F26  1  0.506  0.322  0.071  1.0
  F  F27  1  0.006  0.678  0.429  1.0
[/CIF]
.