The material described by CsNbCl6 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded to four equivalent Cl(1), four equivalent Cl(2), and four equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with four equivalent Cs(1)Cl12 cuboctahedra, corners with two equivalent Nb(1)Cl6 octahedra, edges with four equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Nb(1)Cl6 octahedra, and faces with two equivalent Nb(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 46°. Nb(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NbCl6 octahedra that share corners with two equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Cs(1)Cl12 cuboctahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Nb(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Nb(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.942
_cell_length_b   6.942
_cell_length_c   12.445
_cell_angle_alpha   79.280
_cell_angle_beta   79.280
_cell_angle_gamma   55.424
_symmetry_Int_Tables_number   1
_cell_volume   482.736
_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  0.885  0.115  0.750  1.0
  Cs  Cs1  1  0.115  0.885  0.250  1.0
  Nb  Nb2  1  0.500  0.000  0.500  1.0
  Nb  Nb3  1  0.000  0.500  0.000  1.0
  Cl  Cl4  1  0.463  0.697  0.605  1.0
  Cl  Cl5  1  0.537  0.303  0.395  1.0
  Cl  Cl6  1  0.303  0.537  0.895  1.0
  Cl  Cl7  1  0.697  0.463  0.105  1.0
  Cl  Cl8  1  0.370  0.201  0.660  1.0
  Cl  Cl9  1  0.630  0.799  0.340  1.0
  Cl  Cl10  1  0.799  0.630  0.840  1.0
  Cl  Cl11  1  0.201  0.370  0.160  1.0
  Cl  Cl12  1  0.796  0.896  0.040  1.0
  Cl  Cl13  1  0.204  0.104  0.960  1.0
  Cl  Cl14  1  0.104  0.204  0.460  1.0
  Cl  Cl15  1  0.896  0.796  0.540  1.0
[/CIF]
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The material described by CsNbCl6 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded to four equivalent Cl(1), four equivalent Cl(2), and four equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with four equivalent Cs(1)Cl12 cuboctahedra, corners with two equivalent Nb(1)Cl6 octahedra, edges with four equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Nb(1)Cl6 octahedra, and faces with two equivalent Nb(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 46°. Nb(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NbCl6 octahedra that share corners with two equivalent Cs(1)Cl12 cuboctahedra, edges with two equivalent Cs(1)Cl12 cuboctahedra, and faces with two equivalent Cs(1)Cl12 cuboctahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Nb(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Nb(1) atom. In the third Cl site, Cl(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsNbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.942
_cell_length_b   6.942
_cell_length_c   12.445
_cell_angle_alpha   79.280
_cell_angle_beta   79.280
_cell_angle_gamma   55.424
_symmetry_Int_Tables_number   1
_cell_volume   482.736
_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  0.885  0.115  0.750  1.0
  Cs  Cs1  1  0.115  0.885  0.250  1.0
  Nb  Nb2  1  0.500  0.000  0.500  1.0
  Nb  Nb3  1  0.000  0.500  0.000  1.0
  Cl  Cl4  1  0.463  0.697  0.605  1.0
  Cl  Cl5  1  0.537  0.303  0.395  1.0
  Cl  Cl6  1  0.303  0.537  0.895  1.0
  Cl  Cl7  1  0.697  0.463  0.105  1.0
  Cl  Cl8  1  0.370  0.201  0.660  1.0
  Cl  Cl9  1  0.630  0.799  0.340  1.0
  Cl  Cl10  1  0.799  0.630  0.840  1.0
  Cl  Cl11  1  0.201  0.370  0.160  1.0
  Cl  Cl12  1  0.796  0.896  0.040  1.0
  Cl  Cl13  1  0.204  0.104  0.960  1.0
  Cl  Cl14  1  0.104  0.204  0.460  1.0
  Cl  Cl15  1  0.896  0.796  0.540  1.0
[/CIF]
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