The crystal structure described by Zr6FeCl15 crystallizes in the cubic Im-3m space group. The structure consists of a Zr6FeCl15 framework. Zr(1) is bonded to one Fe(1), one Cl(2), and four equivalent Cl(1) atoms to form a mixture of corner and edge-sharing ZrFeCl5 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the second Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr6FeCl15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.982
_cell_length_b   8.982
_cell_length_c   8.982
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   557.881
_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
  Zr  Zr0  1  0.761  0.761  0.000  1.0
  Zr  Zr1  1  0.239  0.000  0.239  1.0
  Zr  Zr2  1  0.000  0.239  0.239  1.0
  Zr  Zr3  1  0.239  0.239  0.000  1.0
  Zr  Zr4  1  0.761  0.000  0.761  1.0
  Zr  Zr5  1  0.000  0.761  0.761  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Cl  Cl7  1  0.247  0.247  0.494  1.0
  Cl  Cl8  1  0.753  0.000  0.247  1.0
  Cl  Cl9  1  0.000  0.753  0.247  1.0
  Cl  Cl10  1  0.753  0.247  0.000  1.0
  Cl  Cl11  1  0.247  0.494  0.247  1.0
  Cl  Cl12  1  0.000  0.247  0.753  1.0
  Cl  Cl13  1  0.247  0.753  0.000  1.0
  Cl  Cl14  1  0.247  0.000  0.753  1.0
  Cl  Cl15  1  0.494  0.247  0.247  1.0
  Cl  Cl16  1  0.753  0.753  0.506  1.0
  Cl  Cl17  1  0.753  0.506  0.753  1.0
  Cl  Cl18  1  0.506  0.753  0.753  1.0
  Cl  Cl19  1  0.500  0.500  0.000  1.0
  Cl  Cl20  1  0.500  0.000  0.500  1.0
  Cl  Cl21  1  0.000  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Zr6FeCl15 crystallizes in the cubic Im-3m space group. The structure consists of a Zr6FeCl15 framework. Zr(1) is bonded to one Fe(1), one Cl(2), and four equivalent Cl(1) atoms to form a mixture of corner and edge-sharing ZrFeCl5 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded in an octahedral geometry to six equivalent Zr(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a linear geometry to two equivalent Zr(1) atoms. In the second Cl site, Cl(1) is bonded in an L-shaped geometry to two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Zr6FeCl15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.982
_cell_length_b   8.982
_cell_length_c   8.982
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   557.881
_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
  Zr  Zr0  1  0.761  0.761  0.000  1.0
  Zr  Zr1  1  0.239  0.000  0.239  1.0
  Zr  Zr2  1  0.000  0.239  0.239  1.0
  Zr  Zr3  1  0.239  0.239  0.000  1.0
  Zr  Zr4  1  0.761  0.000  0.761  1.0
  Zr  Zr5  1  0.000  0.761  0.761  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Cl  Cl7  1  0.247  0.247  0.494  1.0
  Cl  Cl8  1  0.753  0.000  0.247  1.0
  Cl  Cl9  1  0.000  0.753  0.247  1.0
  Cl  Cl10  1  0.753  0.247  0.000  1.0
  Cl  Cl11  1  0.247  0.494  0.247  1.0
  Cl  Cl12  1  0.000  0.247  0.753  1.0
  Cl  Cl13  1  0.247  0.753  0.000  1.0
  Cl  Cl14  1  0.247  0.000  0.753  1.0
  Cl  Cl15  1  0.494  0.247  0.247  1.0
  Cl  Cl16  1  0.753  0.753  0.506  1.0
  Cl  Cl17  1  0.753  0.506  0.753  1.0
  Cl  Cl18  1  0.506  0.753  0.753  1.0
  Cl  Cl19  1  0.500  0.500  0.000  1.0
  Cl  Cl20  1  0.500  0.000  0.500  1.0
  Cl  Cl21  1  0.000  0.500  0.500  1.0
[/CIF]
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