The material structure described by Li7O2Br3 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(1) and five equivalent Br(2) atoms. In the third Li site, Li(3) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent Br(1) atoms. O(1) is bonded to one Li(2), one Li(3), and four equivalent Li(1) atoms to form OLi6 octahedra that share corners with five equivalent O(1)Li6 octahedra and faces with four equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Li(3) and eight equivalent Li(1) atoms to form BrLi12 cuboctahedra that share corners with four equivalent Br(1)Li12 cuboctahedra, faces with four equivalent Br(1)Li12 cuboctahedra, and faces with eight equivalent O(1)Li6 octahedra. In the second Br site, Br(2) is bonded in a 9-coordinate geometry to four equivalent Li(1) and five equivalent Li(2) atoms. is represented by the CIF file [CIF]
data_Li7Br3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.234
_cell_length_b   11.234
_cell_length_c   11.234
_cell_angle_alpha   159.579
_cell_angle_beta   159.579
_cell_angle_gamma   29.037
_symmetry_Int_Tables_number   1
_cell_volume   172.502
_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  0.093  0.593  0.500  1.0
  Li  Li1  1  0.593  0.093  0.500  1.0
  Li  Li2  1  0.907  0.407  0.500  1.0
  Li  Li3  1  0.407  0.907  0.500  1.0
  Li  Li4  1  0.181  0.181  0.000  1.0
  Li  Li5  1  0.819  0.819  0.000  1.0
  Li  Li6  1  0.000  0.000  0.000  1.0
  Br  Br7  1  0.500  0.500  0.000  1.0
  Br  Br8  1  0.689  0.689  0.000  1.0
  Br  Br9  1  0.311  0.311  0.000  1.0
  O  O10  1  0.908  0.908  0.000  1.0
  O  O11  1  0.092  0.092  0.000  1.0
[/CIF]
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The material structure described by Li7O2Br3 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a linear geometry to two equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one O(1) and five equivalent Br(2) atoms. In the third Li site, Li(3) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent Br(1) atoms. O(1) is bonded to one Li(2), one Li(3), and four equivalent Li(1) atoms to form OLi6 octahedra that share corners with five equivalent O(1)Li6 octahedra and faces with four equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Li(3) and eight equivalent Li(1) atoms to form BrLi12 cuboctahedra that share corners with four equivalent Br(1)Li12 cuboctahedra, faces with four equivalent Br(1)Li12 cuboctahedra, and faces with eight equivalent O(1)Li6 octahedra. In the second Br site, Br(2) is bonded in a 9-coordinate geometry to four equivalent Li(1) and five equivalent Li(2) atoms. is represented by the CIF file [CIF]
data_Li7Br3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.234
_cell_length_b   11.234
_cell_length_c   11.234
_cell_angle_alpha   159.579
_cell_angle_beta   159.579
_cell_angle_gamma   29.037
_symmetry_Int_Tables_number   1
_cell_volume   172.502
_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  0.093  0.593  0.500  1.0
  Li  Li1  1  0.593  0.093  0.500  1.0
  Li  Li2  1  0.907  0.407  0.500  1.0
  Li  Li3  1  0.407  0.907  0.500  1.0
  Li  Li4  1  0.181  0.181  0.000  1.0
  Li  Li5  1  0.819  0.819  0.000  1.0
  Li  Li6  1  0.000  0.000  0.000  1.0
  Br  Br7  1  0.500  0.500  0.000  1.0
  Br  Br8  1  0.689  0.689  0.000  1.0
  Br  Br9  1  0.311  0.311  0.000  1.0
  O  O10  1  0.908  0.908  0.000  1.0
  O  O11  1  0.092  0.092  0.000  1.0
[/CIF]
.