The material described by Li6PO5Br crystallizes in the cubic F-43m space group. Li(1) is bonded in a trigonal planar geometry to one O(2), two equivalent O(1), and two equivalent Br(1) atoms. P(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and one P(1) atom to form OLi3P tetrahedra that share corners with three equivalent O(2)Li6 octahedra, corners with six equivalent O(1)Li3P tetrahedra, and edges with three equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O site, O(2) is bonded to six equivalent Li(1) atoms to form OLi6 octahedra that share corners with twelve equivalent O(1)Li3P tetrahedra and faces with four equivalent Br(1)Li12 cuboctahedra. Br(1) is bonded to twelve equivalent Li(1) atoms to form BrLi12 cuboctahedra that share corners with twelve equivalent Br(1)Li12 cuboctahedra, edges with twelve equivalent O(1)Li3P tetrahedra, and faces with four equivalent O(2)Li6 octahedra. is represented by the CIF card [CIF]
data_Li6PBrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.940
_cell_length_b   5.940
_cell_length_c   5.940
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   148.216
_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  0.982  0.518  0.982  1.0
  Li  Li1  1  0.518  0.982  0.982  1.0
  Li  Li2  1  0.518  0.518  0.982  1.0
  Li  Li3  1  0.518  0.982  0.518  1.0
  Li  Li4  1  0.982  0.982  0.518  1.0
  Li  Li5  1  0.982  0.518  0.518  1.0
  P  P6  1  0.500  0.500  0.500  1.0
  Br  Br7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.822  0.393  0.393  1.0
  O  O9  1  0.393  0.822  0.393  1.0
  O  O10  1  0.393  0.393  0.393  1.0
  O  O11  1  0.393  0.393  0.822  1.0
  O  O12  1  0.750  0.750  0.750  1.0
[/CIF]
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The material described by Li6PO5Br crystallizes in the cubic F-43m space group. Li(1) is bonded in a trigonal planar geometry to one O(2), two equivalent O(1), and two equivalent Br(1) atoms. P(1) is bonded in a tetrahedral geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and one P(1) atom to form OLi3P tetrahedra that share corners with three equivalent O(2)Li6 octahedra, corners with six equivalent O(1)Li3P tetrahedra, and edges with three equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. In the second O site, O(2) is bonded to six equivalent Li(1) atoms to form OLi6 octahedra that share corners with twelve equivalent O(1)Li3P tetrahedra and faces with four equivalent Br(1)Li12 cuboctahedra. Br(1) is bonded to twelve equivalent Li(1) atoms to form BrLi12 cuboctahedra that share corners with twelve equivalent Br(1)Li12 cuboctahedra, edges with twelve equivalent O(1)Li3P tetrahedra, and faces with four equivalent O(2)Li6 octahedra. is represented by the CIF card [CIF]
data_Li6PBrO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.940
_cell_length_b   5.940
_cell_length_c   5.940
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   148.216
_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  0.982  0.518  0.982  1.0
  Li  Li1  1  0.518  0.982  0.982  1.0
  Li  Li2  1  0.518  0.518  0.982  1.0
  Li  Li3  1  0.518  0.982  0.518  1.0
  Li  Li4  1  0.982  0.982  0.518  1.0
  Li  Li5  1  0.982  0.518  0.518  1.0
  P  P6  1  0.500  0.500  0.500  1.0
  Br  Br7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.822  0.393  0.393  1.0
  O  O9  1  0.393  0.822  0.393  1.0
  O  O10  1  0.393  0.393  0.393  1.0
  O  O11  1  0.393  0.393  0.822  1.0
  O  O12  1  0.750  0.750  0.750  1.0
[/CIF]
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