The crystal structure described by Cs2Lu7CCl18 crystallizes in the trigonal R-3 space group. Cs(1) is bonded to three equivalent Cl(1), three equivalent Cl(2), and six equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Lu(2)Cl6 octahedra, corners with six equivalent Lu(1)CCl5 octahedra, edges with three equivalent Cs(1)Cl12 cuboctahedra, edges with three equivalent Lu(1)CCl5 octahedra, and faces with three equivalent Lu(1)CCl5 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one C(1), one Cl(2), two equivalent Cl(1), and two equivalent Cl(3) atoms to form LuCCl5 octahedra that share corners with two equivalent Cs(1)Cl12 cuboctahedra,  a cornercorner with one Lu(1)CCl5 octahedra,  a cornercorner with one Lu(2)Cl6 octahedra,  an edgeedge with one Cs(1)Cl12 cuboctahedra, edges with four equivalent Lu(1)CCl5 octahedra, and  a faceface with one Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-45°. In the second Lu site, Lu(2) is bonded to six equivalent Cl(2) atoms to form LuCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra and corners with six equivalent Lu(1)CCl5 octahedra. The corner-sharing octahedral tilt angles are 45°. C(1) is bonded in an octahedral geometry to six equivalent Lu(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(3) is bonded in a distorted L-shaped geometry to two equivalent Cs(1) and two equivalent Lu(1) atoms. In the second Cl site, Cl(1) is bonded in a distorted L-shaped geometry to one Cs(1) and two equivalent Lu(1) atoms. In the third Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cs(1), one Lu(1), and one Lu(2) atom. is represented by the CIF card [CIF]
data_Cs2Lu7CCl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.782
_cell_length_b   10.782
_cell_length_c   10.782
_cell_angle_alpha   54.906
_cell_angle_beta   54.906
_cell_angle_gamma   54.906
_symmetry_Int_Tables_number   1
_cell_volume   781.119
_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  0.222  0.222  0.222  1.0
  Cs  Cs1  1  0.778  0.778  0.778  1.0
  Lu  Lu2  1  0.224  0.823  0.108  1.0
  Lu  Lu3  1  0.823  0.108  0.224  1.0
  Lu  Lu4  1  0.177  0.892  0.776  1.0
  Lu  Lu5  1  0.776  0.177  0.892  1.0
  Lu  Lu6  1  0.500  0.500  0.500  1.0
  Lu  Lu7  1  0.892  0.776  0.177  1.0
  Lu  Lu8  1  0.108  0.224  0.823  1.0
  C  C9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.870  0.422  0.715  1.0
  Cl  Cl11  1  0.643  0.216  0.475  1.0
  Cl  Cl12  1  0.656  0.947  0.067  1.0
  Cl  Cl13  1  0.053  0.933  0.344  1.0
  Cl  Cl14  1  0.475  0.643  0.216  1.0
  Cl  Cl15  1  0.715  0.870  0.422  1.0
  Cl  Cl16  1  0.578  0.285  0.130  1.0
  Cl  Cl17  1  0.784  0.525  0.357  1.0
  Cl  Cl18  1  0.067  0.656  0.947  1.0
  Cl  Cl19  1  0.422  0.715  0.870  1.0
  Cl  Cl20  1  0.285  0.130  0.578  1.0
  Cl  Cl21  1  0.130  0.578  0.285  1.0
  Cl  Cl22  1  0.933  0.344  0.053  1.0
  Cl  Cl23  1  0.357  0.784  0.525  1.0
  Cl  Cl24  1  0.216  0.475  0.643  1.0
  Cl  Cl25  1  0.525  0.357  0.784  1.0
  Cl  Cl26  1  0.344  0.053  0.933  1.0
  Cl  Cl27  1  0.947  0.067  0.656  1.0
[/CIF]
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The crystal structure described by Cs2Lu7CCl18 crystallizes in the trigonal R-3 space group. Cs(1) is bonded to three equivalent Cl(1), three equivalent Cl(2), and six equivalent Cl(3) atoms to form CsCl12 cuboctahedra that share corners with three equivalent Lu(2)Cl6 octahedra, corners with six equivalent Lu(1)CCl5 octahedra, edges with three equivalent Cs(1)Cl12 cuboctahedra, edges with three equivalent Lu(1)CCl5 octahedra, and faces with three equivalent Lu(1)CCl5 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to one C(1), one Cl(2), two equivalent Cl(1), and two equivalent Cl(3) atoms to form LuCCl5 octahedra that share corners with two equivalent Cs(1)Cl12 cuboctahedra,  a cornercorner with one Lu(1)CCl5 octahedra,  a cornercorner with one Lu(2)Cl6 octahedra,  an edgeedge with one Cs(1)Cl12 cuboctahedra, edges with four equivalent Lu(1)CCl5 octahedra, and  a faceface with one Cs(1)Cl12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-45°. In the second Lu site, Lu(2) is bonded to six equivalent Cl(2) atoms to form LuCl6 octahedra that share corners with six equivalent Cs(1)Cl12 cuboctahedra and corners with six equivalent Lu(1)CCl5 octahedra. The corner-sharing octahedral tilt angles are 45°. C(1) is bonded in an octahedral geometry to six equivalent Lu(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(3) is bonded in a distorted L-shaped geometry to two equivalent Cs(1) and two equivalent Lu(1) atoms. In the second Cl site, Cl(1) is bonded in a distorted L-shaped geometry to one Cs(1) and two equivalent Lu(1) atoms. In the third Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Cs(1), one Lu(1), and one Lu(2) atom. is represented by the CIF card [CIF]
data_Cs2Lu7CCl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.782
_cell_length_b   10.782
_cell_length_c   10.782
_cell_angle_alpha   54.906
_cell_angle_beta   54.906
_cell_angle_gamma   54.906
_symmetry_Int_Tables_number   1
_cell_volume   781.119
_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  0.222  0.222  0.222  1.0
  Cs  Cs1  1  0.778  0.778  0.778  1.0
  Lu  Lu2  1  0.224  0.823  0.108  1.0
  Lu  Lu3  1  0.823  0.108  0.224  1.0
  Lu  Lu4  1  0.177  0.892  0.776  1.0
  Lu  Lu5  1  0.776  0.177  0.892  1.0
  Lu  Lu6  1  0.500  0.500  0.500  1.0
  Lu  Lu7  1  0.892  0.776  0.177  1.0
  Lu  Lu8  1  0.108  0.224  0.823  1.0
  C  C9  1  0.000  0.000  0.000  1.0
  Cl  Cl10  1  0.870  0.422  0.715  1.0
  Cl  Cl11  1  0.643  0.216  0.475  1.0
  Cl  Cl12  1  0.656  0.947  0.067  1.0
  Cl  Cl13  1  0.053  0.933  0.344  1.0
  Cl  Cl14  1  0.475  0.643  0.216  1.0
  Cl  Cl15  1  0.715  0.870  0.422  1.0
  Cl  Cl16  1  0.578  0.285  0.130  1.0
  Cl  Cl17  1  0.784  0.525  0.357  1.0
  Cl  Cl18  1  0.067  0.656  0.947  1.0
  Cl  Cl19  1  0.422  0.715  0.870  1.0
  Cl  Cl20  1  0.285  0.130  0.578  1.0
  Cl  Cl21  1  0.130  0.578  0.285  1.0
  Cl  Cl22  1  0.933  0.344  0.053  1.0
  Cl  Cl23  1  0.357  0.784  0.525  1.0
  Cl  Cl24  1  0.216  0.475  0.643  1.0
  Cl  Cl25  1  0.525  0.357  0.784  1.0
  Cl  Cl26  1  0.344  0.053  0.933  1.0
  Cl  Cl27  1  0.947  0.067  0.656  1.0
[/CIF]
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