The structure described by CsTaI6 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded to four equivalent I(1), four equivalent I(2), and four equivalent I(3) atoms to form CsI12 cuboctahedra that share corners with four equivalent Cs(1)I12 cuboctahedra, corners with two equivalent Ta(1)I6 octahedra, edges with four equivalent Cs(1)I12 cuboctahedra, edges with two equivalent Ta(1)I6 octahedra, and faces with two equivalent Ta(1)I6 octahedra. The corner-sharing octahedral tilt angles are 46°. Ta(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form TaI6 octahedra that share corners with two equivalent Cs(1)I12 cuboctahedra, edges with two equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Cs(1)I12 cuboctahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom. In the second I site, I(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom. In the third I site, I(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom. is represented by the CIF file [CIF]
data_CsTaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.270
_cell_length_b   7.817
_cell_length_c   14.067
_cell_angle_alpha   100.314
_cell_angle_beta   90.000
_cell_angle_gamma   117.711
_symmetry_Int_Tables_number   1
_cell_volume   693.115
_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
  Cs  Cs0  1  0.413  0.500  0.750  1.0
  Cs  Cs1  1  0.587  0.500  0.250  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.000  0.500  1.0
  I  I4  1  0.178  0.652  0.396  1.0
  I  I5  1  0.974  0.652  0.896  1.0
  I  I6  1  0.026  0.348  0.104  1.0
  I  I7  1  0.304  0.926  0.668  1.0
  I  I8  1  0.696  0.074  0.332  1.0
  I  I9  1  0.288  0.200  0.465  1.0
  I  I10  1  0.712  0.800  0.535  1.0
  I  I11  1  0.822  0.348  0.604  1.0
  I  I12  1  0.412  0.200  0.965  1.0
  I  I13  1  0.878  0.074  0.832  1.0
  I  I14  1  0.122  0.926  0.168  1.0
  I  I15  1  0.588  0.800  0.035  1.0
[/CIF]
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The structure described by CsTaI6 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded to four equivalent I(1), four equivalent I(2), and four equivalent I(3) atoms to form CsI12 cuboctahedra that share corners with four equivalent Cs(1)I12 cuboctahedra, corners with two equivalent Ta(1)I6 octahedra, edges with four equivalent Cs(1)I12 cuboctahedra, edges with two equivalent Ta(1)I6 octahedra, and faces with two equivalent Ta(1)I6 octahedra. The corner-sharing octahedral tilt angles are 46°. Ta(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form TaI6 octahedra that share corners with two equivalent Cs(1)I12 cuboctahedra, edges with two equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Cs(1)I12 cuboctahedra. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom. In the second I site, I(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom. In the third I site, I(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Ta(1) atom. is represented by the CIF file [CIF]
data_CsTaI6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.270
_cell_length_b   7.817
_cell_length_c   14.067
_cell_angle_alpha   100.314
_cell_angle_beta   90.000
_cell_angle_gamma   117.711
_symmetry_Int_Tables_number   1
_cell_volume   693.115
_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
  Cs  Cs0  1  0.413  0.500  0.750  1.0
  Cs  Cs1  1  0.587  0.500  0.250  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.000  0.500  1.0
  I  I4  1  0.178  0.652  0.396  1.0
  I  I5  1  0.974  0.652  0.896  1.0
  I  I6  1  0.026  0.348  0.104  1.0
  I  I7  1  0.304  0.926  0.668  1.0
  I  I8  1  0.696  0.074  0.332  1.0
  I  I9  1  0.288  0.200  0.465  1.0
  I  I10  1  0.712  0.800  0.535  1.0
  I  I11  1  0.822  0.348  0.604  1.0
  I  I12  1  0.412  0.200  0.965  1.0
  I  I13  1  0.878  0.074  0.832  1.0
  I  I14  1  0.122  0.926  0.168  1.0
  I  I15  1  0.588  0.800  0.035  1.0
[/CIF]
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