The material described by Cs2NaTaF6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Cs(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Na(1)F6 octahedra, and faces with four equivalent Ta(1)F6 octahedra. Na(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Ta(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. Ta(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TaF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Na(1), and one Ta(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Cs(1), one Na(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_Cs2NaTaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.394
_cell_length_b   6.394
_cell_length_c   6.394
_cell_angle_alpha   121.963
_cell_angle_beta   117.213
_cell_angle_gamma   90.763
_symmetry_Int_Tables_number   1
_cell_volume   185.603
_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
  Cs  Cs0  1  0.743  0.743  0.000  1.0
  Cs  Cs1  1  0.257  0.257  0.000  1.0
  Na  Na2  1  0.000  0.500  0.500  1.0
  Ta  Ta3  1  0.500  0.000  0.500  1.0
  F  F4  1  0.748  0.787  0.535  1.0
  F  F5  1  0.252  0.787  0.038  1.0
  F  F6  1  0.252  0.213  0.465  1.0
  F  F7  1  0.268  0.768  0.500  1.0
  F  F8  1  0.732  0.232  0.500  1.0
  F  F9  1  0.748  0.213  0.962  1.0
[/CIF]
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The material described by Cs2NaTaF6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. Cs(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form CsF12 cuboctahedra that share corners with twelve equivalent Cs(1)F12 cuboctahedra, faces with six equivalent Cs(1)F12 cuboctahedra, faces with four equivalent Na(1)F6 octahedra, and faces with four equivalent Ta(1)F6 octahedra. Na(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form NaF6 octahedra that share corners with six equivalent Ta(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. Ta(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form TaF6 octahedra that share corners with six equivalent Na(1)F6 octahedra and faces with eight equivalent Cs(1)F12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to four equivalent Cs(1), one Na(1), and one Ta(1) atom. In the second F site, F(2) is bonded in a distorted linear geometry to four equivalent Cs(1), one Na(1), and one Ta(1) atom. is represented by the CIF file [CIF]
data_Cs2NaTaF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.394
_cell_length_b   6.394
_cell_length_c   6.394
_cell_angle_alpha   121.963
_cell_angle_beta   117.213
_cell_angle_gamma   90.763
_symmetry_Int_Tables_number   1
_cell_volume   185.603
_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
  Cs  Cs0  1  0.743  0.743  0.000  1.0
  Cs  Cs1  1  0.257  0.257  0.000  1.0
  Na  Na2  1  0.000  0.500  0.500  1.0
  Ta  Ta3  1  0.500  0.000  0.500  1.0
  F  F4  1  0.748  0.787  0.535  1.0
  F  F5  1  0.252  0.787  0.038  1.0
  F  F6  1  0.252  0.213  0.465  1.0
  F  F7  1  0.268  0.768  0.500  1.0
  F  F8  1  0.732  0.232  0.500  1.0
  F  F9  1  0.748  0.213  0.962  1.0
[/CIF]
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