The material structure described by K3ReH6 crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 12-coordinate geometry to twelve equivalent H(1) atoms. In the second K site, K(2) is bonded to six equivalent H(1) atoms to form KH6 octahedra that share corners with six equivalent Re(1)H6 octahedra. The corner-sharing octahedra are not tilted. Re(1) is bonded to six equivalent H(1) atoms to form ReH6 octahedra that share corners with six equivalent K(2)H6 octahedra. The corner-sharing octahedra are not tilted. H(1) is bonded in a linear geometry to one K(2), four equivalent K(1), and one Re(1) atom. is represented by the CIF card [CIF]
data_K3ReH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.119
_cell_length_b   6.119
_cell_length_c   6.119
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   162.042
_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
  K  K0  1  0.750  0.750  0.750  1.0
  K  K1  1  0.250  0.250  0.250  1.0
  K  K2  1  0.500  0.500  0.500  1.0
  Re  Re3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.794  0.794  0.206  1.0
  H  H5  1  0.206  0.794  0.206  1.0
  H  H6  1  0.794  0.206  0.206  1.0
  H  H7  1  0.206  0.206  0.794  1.0
  H  H8  1  0.794  0.206  0.794  1.0
  H  H9  1  0.206  0.794  0.794  1.0
[/CIF]
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The material structure described by K3ReH6 crystallizes in the cubic Fm-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 12-coordinate geometry to twelve equivalent H(1) atoms. In the second K site, K(2) is bonded to six equivalent H(1) atoms to form KH6 octahedra that share corners with six equivalent Re(1)H6 octahedra. The corner-sharing octahedra are not tilted. Re(1) is bonded to six equivalent H(1) atoms to form ReH6 octahedra that share corners with six equivalent K(2)H6 octahedra. The corner-sharing octahedra are not tilted. H(1) is bonded in a linear geometry to one K(2), four equivalent K(1), and one Re(1) atom. is represented by the CIF card [CIF]
data_K3ReH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.119
_cell_length_b   6.119
_cell_length_c   6.119
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   162.042
_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
  K  K0  1  0.750  0.750  0.750  1.0
  K  K1  1  0.250  0.250  0.250  1.0
  K  K2  1  0.500  0.500  0.500  1.0
  Re  Re3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.794  0.794  0.206  1.0
  H  H5  1  0.206  0.794  0.206  1.0
  H  H6  1  0.794  0.206  0.206  1.0
  H  H7  1  0.206  0.206  0.794  1.0
  H  H8  1  0.794  0.206  0.794  1.0
  H  H9  1  0.206  0.794  0.794  1.0
[/CIF]
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