The compound described by CaZrF7Tl crystallizes in the orthorhombic Cmcm space group. The structure consists of four 7440-28-0 atoms inside a CaZrF7 framework. In the CaZrF7 framework, Ca(1) is bonded to one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent Zr(1)F7 pentagonal bipyramids and edges with two equivalent Zr(1)F7 pentagonal bipyramids. Zr(1) is bonded to one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent Ca(1)F7 pentagonal bipyramids and edges with two equivalent Ca(1)F7 pentagonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Ca(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Ca(1) and one Zr(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZrTlF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.663
_cell_length_b   6.663
_cell_length_c   8.651
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.552
_symmetry_Int_Tables_number   1
_cell_volume   343.592
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.309  0.691  0.750  1.0
  Ca  Ca1  1  0.691  0.309  0.250  1.0
  Zr  Zr2  1  0.693  0.307  0.750  1.0
  Zr  Zr3  1  0.307  0.693  0.250  1.0
  Tl  Tl4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.349  0.065  0.750  1.0
  F  F7  1  0.651  0.935  0.250  1.0
  F  F8  1  0.935  0.651  0.750  1.0
  F  F9  1  0.065  0.349  0.250  1.0
  F  F10  1  0.701  0.299  0.987  1.0
  F  F11  1  0.299  0.701  0.013  1.0
  F  F12  1  0.299  0.701  0.487  1.0
  F  F13  1  0.701  0.299  0.513  1.0
  F  F14  1  0.510  0.490  0.750  1.0
  F  F15  1  0.490  0.510  0.250  1.0
  F  F16  1  0.672  0.977  0.750  1.0
  F  F17  1  0.328  0.023  0.250  1.0
  F  F18  1  0.023  0.328  0.750  1.0
  F  F19  1  0.977  0.672  0.250  1.0
[/CIF]
.
The compound described by CaZrF7Tl crystallizes in the orthorhombic Cmcm space group. The structure consists of four 7440-28-0 atoms inside a CaZrF7 framework. In the CaZrF7 framework, Ca(1) is bonded to one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent Zr(1)F7 pentagonal bipyramids and edges with two equivalent Zr(1)F7 pentagonal bipyramids. Zr(1) is bonded to one F(3), two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent Ca(1)F7 pentagonal bipyramids and edges with two equivalent Ca(1)F7 pentagonal bipyramids. There are four inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Ca(1) and one Zr(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Zr(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Ca(1) and one Zr(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one Zr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaZrTlF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.663
_cell_length_b   6.663
_cell_length_c   8.651
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.552
_symmetry_Int_Tables_number   1
_cell_volume   343.592
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.309  0.691  0.750  1.0
  Ca  Ca1  1  0.691  0.309  0.250  1.0
  Zr  Zr2  1  0.693  0.307  0.750  1.0
  Zr  Zr3  1  0.307  0.693  0.250  1.0
  Tl  Tl4  1  0.000  0.000  0.000  1.0
  Tl  Tl5  1  0.000  0.000  0.500  1.0
  F  F6  1  0.349  0.065  0.750  1.0
  F  F7  1  0.651  0.935  0.250  1.0
  F  F8  1  0.935  0.651  0.750  1.0
  F  F9  1  0.065  0.349  0.250  1.0
  F  F10  1  0.701  0.299  0.987  1.0
  F  F11  1  0.299  0.701  0.013  1.0
  F  F12  1  0.299  0.701  0.487  1.0
  F  F13  1  0.701  0.299  0.513  1.0
  F  F14  1  0.510  0.490  0.750  1.0
  F  F15  1  0.490  0.510  0.250  1.0
  F  F16  1  0.672  0.977  0.750  1.0
  F  F17  1  0.328  0.023  0.250  1.0
  F  F18  1  0.023  0.328  0.750  1.0
  F  F19  1  0.977  0.672  0.250  1.0
[/CIF]
.