The compound described by CaTbF6 crystallizes in the tetragonal P4_2/m space group. Ca(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. Tb(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one Tb(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Tb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.473
_cell_length_b   5.473
_cell_length_c   7.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.462
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Tb  Tb2  1  0.500  0.500  0.750  1.0
  Tb  Tb3  1  0.500  0.500  0.250  1.0
  F  F4  1  0.753  0.201  0.177  1.0
  F  F5  1  0.247  0.799  0.177  1.0
  F  F6  1  0.201  0.247  0.677  1.0
  F  F7  1  0.799  0.753  0.677  1.0
  F  F8  1  0.247  0.799  0.823  1.0
  F  F9  1  0.753  0.201  0.823  1.0
  F  F10  1  0.799  0.753  0.323  1.0
  F  F11  1  0.201  0.247  0.323  1.0
  F  F12  1  0.314  0.337  0.000  1.0
  F  F13  1  0.686  0.663  0.000  1.0
  F  F14  1  0.337  0.686  0.500  1.0
  F  F15  1  0.663  0.314  0.500  1.0
[/CIF]
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The compound described by CaTbF6 crystallizes in the tetragonal P4_2/m space group. Ca(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. Tb(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one Tb(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Ca(1) and two equivalent Tb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTbF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.473
_cell_length_b   5.473
_cell_length_c   7.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.462
_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  0.000  0.000  0.000  1.0
  Ca  Ca1  1  0.000  0.000  0.500  1.0
  Tb  Tb2  1  0.500  0.500  0.750  1.0
  Tb  Tb3  1  0.500  0.500  0.250  1.0
  F  F4  1  0.753  0.201  0.177  1.0
  F  F5  1  0.247  0.799  0.177  1.0
  F  F6  1  0.201  0.247  0.677  1.0
  F  F7  1  0.799  0.753  0.677  1.0
  F  F8  1  0.247  0.799  0.823  1.0
  F  F9  1  0.753  0.201  0.823  1.0
  F  F10  1  0.799  0.753  0.323  1.0
  F  F11  1  0.201  0.247  0.323  1.0
  F  F12  1  0.314  0.337  0.000  1.0
  F  F13  1  0.686  0.663  0.000  1.0
  F  F14  1  0.337  0.686  0.500  1.0
  F  F15  1  0.663  0.314  0.500  1.0
[/CIF]
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