The compound described by CaHfF7Tl crystallizes in the orthorhombic Cmcm space group. The structure consists of four 7440-28-0 atoms inside a CaHfF7 framework. In the CaHfF7 framework, Ca(1) is bonded to one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent Hf(1)F7 pentagonal bipyramids and edges with two equivalent Hf(1)F7 pentagonal bipyramids. Hf(1) is bonded to one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form HfF7 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 Hf(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Hf(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Ca(1) and one Hf(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one Hf(1) atom. is represented by the CIF file [CIF]
data_CaHfTlF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.635
_cell_length_b   6.635
_cell_length_c   8.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.763
_symmetry_Int_Tables_number   1
_cell_volume   338.249
_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
  Hf  Hf2  1  0.693  0.307  0.750  1.0
  Hf  Hf3  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  0.351  0.066  0.750  1.0
  F  F7  1  0.649  0.934  0.250  1.0
  F  F8  1  0.934  0.649  0.750  1.0
  F  F9  1  0.066  0.351  0.250  1.0
  F  F10  1  0.512  0.488  0.750  1.0
  F  F11  1  0.488  0.512  0.250  1.0
  F  F12  1  0.703  0.297  0.984  1.0
  F  F13  1  0.297  0.703  0.016  1.0
  F  F14  1  0.297  0.703  0.484  1.0
  F  F15  1  0.703  0.297  0.516  1.0
  F  F16  1  0.671  0.979  0.750  1.0
  F  F17  1  0.329  0.021  0.250  1.0
  F  F18  1  0.021  0.329  0.750  1.0
  F  F19  1  0.979  0.671  0.250  1.0
[/CIF]
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The compound described by CaHfF7Tl crystallizes in the orthorhombic Cmcm space group. The structure consists of four 7440-28-0 atoms inside a CaHfF7 framework. In the CaHfF7 framework, Ca(1) is bonded to one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form CaF7 pentagonal bipyramids that share corners with three equivalent Hf(1)F7 pentagonal bipyramids and edges with two equivalent Hf(1)F7 pentagonal bipyramids. Hf(1) is bonded to one F(2), two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form HfF7 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 Hf(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Ca(1) and one Hf(1) atom. In the third F site, F(3) is bonded in a linear geometry to one Ca(1) and one Hf(1) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Ca(1) and one Hf(1) atom. is represented by the CIF file [CIF]
data_CaHfTlF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.635
_cell_length_b   6.635
_cell_length_c   8.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   116.763
_symmetry_Int_Tables_number   1
_cell_volume   338.249
_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
  Hf  Hf2  1  0.693  0.307  0.750  1.0
  Hf  Hf3  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  0.351  0.066  0.750  1.0
  F  F7  1  0.649  0.934  0.250  1.0
  F  F8  1  0.934  0.649  0.750  1.0
  F  F9  1  0.066  0.351  0.250  1.0
  F  F10  1  0.512  0.488  0.750  1.0
  F  F11  1  0.488  0.512  0.250  1.0
  F  F12  1  0.703  0.297  0.984  1.0
  F  F13  1  0.297  0.703  0.016  1.0
  F  F14  1  0.297  0.703  0.484  1.0
  F  F15  1  0.703  0.297  0.516  1.0
  F  F16  1  0.671  0.979  0.750  1.0
  F  F17  1  0.329  0.021  0.250  1.0
  F  F18  1  0.021  0.329  0.750  1.0
  F  F19  1  0.979  0.671  0.250  1.0
[/CIF]
.