The compound described by KTb3F12 crystallizes in the tetragonal I4/m space group. K(1) is bonded in a distorted cuboctahedral geometry to four equivalent F(2) and eight equivalent F(1) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. In the second Tb site, Tb(2) is bonded in a body-centered cubic geometry to eight equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one K(1), one Tb(1), and one Tb(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one K(1) and two equivalent Tb(1) atoms. is represented by the CIF card [CIF]
data_KTb3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.894
_cell_length_b   6.894
_cell_length_c   6.894
_cell_angle_alpha   108.914
_cell_angle_beta   108.914
_cell_angle_gamma   110.592
_symmetry_Int_Tables_number   1
_cell_volume   252.115
_cell_formula_units_Z   1
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
  K  K0  1  0.000  0.000  0.000  1.0
  Tb  Tb1  1  0.250  0.750  0.500  1.0
  Tb  Tb2  1  0.500  0.500  0.000  1.0
  Tb  Tb3  1  0.750  0.250  0.500  1.0
  F  F4  1  0.554  0.344  0.247  1.0
  F  F5  1  0.307  0.554  0.210  1.0
  F  F6  1  0.344  0.097  0.790  1.0
  F  F7  1  0.097  0.307  0.753  1.0
  F  F8  1  0.342  0.013  0.355  1.0
  F  F9  1  0.987  0.342  0.328  1.0
  F  F10  1  0.013  0.658  0.672  1.0
  F  F11  1  0.658  0.987  0.645  1.0
  F  F12  1  0.903  0.693  0.247  1.0
  F  F13  1  0.656  0.903  0.210  1.0
  F  F14  1  0.693  0.446  0.790  1.0
  F  F15  1  0.446  0.656  0.753  1.0
[/CIF]
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The compound described by KTb3F12 crystallizes in the tetragonal I4/m space group. K(1) is bonded in a distorted cuboctahedral geometry to four equivalent F(2) and eight equivalent F(1) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 8-coordinate geometry to four equivalent F(1) and four equivalent F(2) atoms. In the second Tb site, Tb(2) is bonded in a body-centered cubic geometry to eight equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one K(1), one Tb(1), and one Tb(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one K(1) and two equivalent Tb(1) atoms. is represented by the CIF card [CIF]
data_KTb3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.894
_cell_length_b   6.894
_cell_length_c   6.894
_cell_angle_alpha   108.914
_cell_angle_beta   108.914
_cell_angle_gamma   110.592
_symmetry_Int_Tables_number   1
_cell_volume   252.115
_cell_formula_units_Z   1
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
  K  K0  1  0.000  0.000  0.000  1.0
  Tb  Tb1  1  0.250  0.750  0.500  1.0
  Tb  Tb2  1  0.500  0.500  0.000  1.0
  Tb  Tb3  1  0.750  0.250  0.500  1.0
  F  F4  1  0.554  0.344  0.247  1.0
  F  F5  1  0.307  0.554  0.210  1.0
  F  F6  1  0.344  0.097  0.790  1.0
  F  F7  1  0.097  0.307  0.753  1.0
  F  F8  1  0.342  0.013  0.355  1.0
  F  F9  1  0.987  0.342  0.328  1.0
  F  F10  1  0.013  0.658  0.672  1.0
  F  F11  1  0.658  0.987  0.645  1.0
  F  F12  1  0.903  0.693  0.247  1.0
  F  F13  1  0.656  0.903  0.210  1.0
  F  F14  1  0.693  0.446  0.790  1.0
  F  F15  1  0.446  0.656  0.753  1.0
[/CIF]
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