The material described by Li6PS5Br crystallizes in the cubic F-43m space group. The structure consists of four hydrogen bromide atoms inside a Li6PS5 framework. In the Li6PS5 framework, Li(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. P(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to six equivalent Li(1) atoms to form corner-sharing SLi6 octahedra. In the second S site, S(1) is bonded to three equivalent Li(1) and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(2)Li6 octahedra and corners with six equivalent S(1)Li3P tetrahedra. The corner-sharing octahedral tilt angles are 54°. is represented by the CIF file [CIF]
data_Li6PS5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.287
_cell_length_b   7.287
_cell_length_c   7.287
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   273.597
_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
  Li  Li0  1  0.523  0.977  0.523  1.0
  Li  Li1  1  0.977  0.523  0.977  1.0
  Li  Li2  1  0.523  0.523  0.977  1.0
  Li  Li3  1  0.977  0.977  0.523  1.0
  Li  Li4  1  0.977  0.523  0.523  1.0
  Li  Li5  1  0.523  0.977  0.977  1.0
  P  P6  1  0.500  0.500  0.500  1.0
  S  S7  1  0.385  0.845  0.385  1.0
  S  S8  1  0.845  0.385  0.385  1.0
  S  S9  1  0.385  0.385  0.385  1.0
  S  S10  1  0.385  0.385  0.845  1.0
  S  S11  1  0.750  0.750  0.750  1.0
  Br  Br12  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Li6PS5Br crystallizes in the cubic F-43m space group. The structure consists of four hydrogen bromide atoms inside a Li6PS5 framework. In the Li6PS5 framework, Li(1) is bonded in a trigonal planar geometry to one S(2) and two equivalent S(1) atoms. P(1) is bonded in a tetrahedral geometry to four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to six equivalent Li(1) atoms to form corner-sharing SLi6 octahedra. In the second S site, S(1) is bonded to three equivalent Li(1) and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(2)Li6 octahedra and corners with six equivalent S(1)Li3P tetrahedra. The corner-sharing octahedral tilt angles are 54°. is represented by the CIF file [CIF]
data_Li6PS5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.287
_cell_length_b   7.287
_cell_length_c   7.287
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   273.597
_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
  Li  Li0  1  0.523  0.977  0.523  1.0
  Li  Li1  1  0.977  0.523  0.977  1.0
  Li  Li2  1  0.523  0.523  0.977  1.0
  Li  Li3  1  0.977  0.977  0.523  1.0
  Li  Li4  1  0.977  0.523  0.523  1.0
  Li  Li5  1  0.523  0.977  0.977  1.0
  P  P6  1  0.500  0.500  0.500  1.0
  S  S7  1  0.385  0.845  0.385  1.0
  S  S8  1  0.845  0.385  0.385  1.0
  S  S9  1  0.385  0.385  0.385  1.0
  S  S10  1  0.385  0.385  0.845  1.0
  S  S11  1  0.750  0.750  0.750  1.0
  Br  Br12  1  0.000  0.000  0.000  1.0
[/CIF]
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