The crystal structure described by K3TaF8 crystallizes in the hexagonal P6_3mc space group. K(1) is bonded in a 8-coordinate geometry to one F(3), two equivalent F(1), two equivalent F(2), and three equivalent F(4) atoms. Ta(1) is bonded in a distorted pentagonal bipyramidal geometry to one F(3), three equivalent F(2), and three equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to six equivalent K(1) atoms to form FK6 octahedra that share corners with six equivalent F(3)K3Ta tetrahedra and faces with two equivalent F(1)K6 octahedra. In the second F site, F(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Ta(1) atom. In the third F site, F(3) is bonded to three equivalent K(1) and one Ta(1) atom to form distorted corner-sharing FK3Ta tetrahedra. The corner-sharing octahedral tilt angles range from 12-59°. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to three equivalent K(1) and one Ta(1) atom. is represented by the CIF file [CIF]
data_K3TaF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.212
_cell_length_b   8.212
_cell_length_c   6.220
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   363.204
_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
  K  K0  1  0.154  0.309  0.245  1.0
  K  K1  1  0.846  0.691  0.745  1.0
  K  K2  1  0.691  0.846  0.245  1.0
  K  K3  1  0.154  0.846  0.245  1.0
  K  K4  1  0.846  0.154  0.745  1.0
  K  K5  1  0.309  0.154  0.745  1.0
  Ta  Ta6  1  0.333  0.667  0.740  1.0
  Ta  Ta7  1  0.667  0.333  0.240  1.0
  F  F8  1  1.000  0.000  0.004  1.0
  F  F9  1  1.000  0.000  0.504  1.0
  F  F10  1  0.439  0.561  0.532  1.0
  F  F11  1  0.561  0.439  0.032  1.0
  F  F12  1  0.439  0.877  0.532  1.0
  F  F13  1  0.123  0.561  0.532  1.0
  F  F14  1  0.877  0.439  0.032  1.0
  F  F15  1  0.561  0.123  0.032  1.0
  F  F16  1  0.333  0.667  0.056  1.0
  F  F17  1  0.667  0.333  0.556  1.0
  F  F18  1  0.200  0.800  0.818  1.0
  F  F19  1  0.800  0.200  0.318  1.0
  F  F20  1  0.200  0.400  0.818  1.0
  F  F21  1  0.600  0.800  0.818  1.0
  F  F22  1  0.400  0.200  0.318  1.0
  F  F23  1  0.800  0.600  0.318  1.0
[/CIF]
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The crystal structure described by K3TaF8 crystallizes in the hexagonal P6_3mc space group. K(1) is bonded in a 8-coordinate geometry to one F(3), two equivalent F(1), two equivalent F(2), and three equivalent F(4) atoms. Ta(1) is bonded in a distorted pentagonal bipyramidal geometry to one F(3), three equivalent F(2), and three equivalent F(4) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded to six equivalent K(1) atoms to form FK6 octahedra that share corners with six equivalent F(3)K3Ta tetrahedra and faces with two equivalent F(1)K6 octahedra. In the second F site, F(2) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Ta(1) atom. In the third F site, F(3) is bonded to three equivalent K(1) and one Ta(1) atom to form distorted corner-sharing FK3Ta tetrahedra. The corner-sharing octahedral tilt angles range from 12-59°. In the fourth F site, F(4) is bonded in a distorted rectangular see-saw-like geometry to three equivalent K(1) and one Ta(1) atom. is represented by the CIF file [CIF]
data_K3TaF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.212
_cell_length_b   8.212
_cell_length_c   6.220
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   363.204
_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
  K  K0  1  0.154  0.309  0.245  1.0
  K  K1  1  0.846  0.691  0.745  1.0
  K  K2  1  0.691  0.846  0.245  1.0
  K  K3  1  0.154  0.846  0.245  1.0
  K  K4  1  0.846  0.154  0.745  1.0
  K  K5  1  0.309  0.154  0.745  1.0
  Ta  Ta6  1  0.333  0.667  0.740  1.0
  Ta  Ta7  1  0.667  0.333  0.240  1.0
  F  F8  1  1.000  0.000  0.004  1.0
  F  F9  1  1.000  0.000  0.504  1.0
  F  F10  1  0.439  0.561  0.532  1.0
  F  F11  1  0.561  0.439  0.032  1.0
  F  F12  1  0.439  0.877  0.532  1.0
  F  F13  1  0.123  0.561  0.532  1.0
  F  F14  1  0.877  0.439  0.032  1.0
  F  F15  1  0.561  0.123  0.032  1.0
  F  F16  1  0.333  0.667  0.056  1.0
  F  F17  1  0.667  0.333  0.556  1.0
  F  F18  1  0.200  0.800  0.818  1.0
  F  F19  1  0.800  0.200  0.318  1.0
  F  F20  1  0.200  0.400  0.818  1.0
  F  F21  1  0.600  0.800  0.818  1.0
  F  F22  1  0.400  0.200  0.318  1.0
  F  F23  1  0.800  0.600  0.318  1.0
[/CIF]
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