The structure described by Li5O2Br3 crystallizes in the tetragonal I-4m2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent Br(1) atoms. In the second Li site, Li(2) is bonded to one O(1) and five equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing LiBr5O octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Li site, Li(3) is bonded in a distorted linear geometry to two equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. O(1) is bonded in a square co-planar geometry to one Li(1), one Li(2), and two equivalent Li(3) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Li(1) and four equivalent Li(3) atoms to form distorted BrLi8 hexagonal bipyramids that share corners with four equivalent Br(1)Li8 hexagonal bipyramids, corners with four equivalent Br(2)Li7 pentagonal bipyramids, edges with two equivalent Br(2)Li7 pentagonal bipyramids, and faces with four equivalent Br(1)Li8 hexagonal bipyramids. In the second Br site, Br(2) is bonded to two equivalent Li(3) and five equivalent Li(2) atoms to form distorted BrLi7 pentagonal bipyramids that share corners with two equivalent Br(1)Li8 hexagonal bipyramids, corners with four equivalent Br(2)Li7 pentagonal bipyramids,  an edgeedge with one Br(1)Li8 hexagonal bipyramid, edges with six equivalent Br(2)Li7 pentagonal bipyramids, and faces with two equivalent Br(2)Li7 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li5Br3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.069
_cell_length_b   11.069
_cell_length_c   11.069
_cell_angle_alpha   159.349
_cell_angle_beta   159.349
_cell_angle_gamma   29.367
_symmetry_Int_Tables_number   1
_cell_volume   168.601
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.686  0.686  0.000  1.0
  Li  Li2  1  0.314  0.314  0.000  1.0
  Li  Li3  1  0.093  0.593  0.500  1.0
  Li  Li4  1  0.407  0.907  0.500  1.0
  Br  Br5  1  0.000  0.000  0.000  1.0
  Br  Br6  1  0.187  0.187  0.000  1.0
  Br  Br7  1  0.813  0.813  0.000  1.0
  O  O8  1  0.593  0.593  0.000  1.0
  O  O9  1  0.407  0.407  0.000  1.0
[/CIF]
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The structure described by Li5O2Br3 crystallizes in the tetragonal I-4m2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted linear geometry to two equivalent O(1) and four equivalent Br(1) atoms. In the second Li site, Li(2) is bonded to one O(1) and five equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing LiBr5O octahedra. The corner-sharing octahedral tilt angles are 2°. In the third Li site, Li(3) is bonded in a distorted linear geometry to two equivalent O(1), two equivalent Br(1), and two equivalent Br(2) atoms. O(1) is bonded in a square co-planar geometry to one Li(1), one Li(2), and two equivalent Li(3) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Li(1) and four equivalent Li(3) atoms to form distorted BrLi8 hexagonal bipyramids that share corners with four equivalent Br(1)Li8 hexagonal bipyramids, corners with four equivalent Br(2)Li7 pentagonal bipyramids, edges with two equivalent Br(2)Li7 pentagonal bipyramids, and faces with four equivalent Br(1)Li8 hexagonal bipyramids. In the second Br site, Br(2) is bonded to two equivalent Li(3) and five equivalent Li(2) atoms to form distorted BrLi7 pentagonal bipyramids that share corners with two equivalent Br(1)Li8 hexagonal bipyramids, corners with four equivalent Br(2)Li7 pentagonal bipyramids,  an edgeedge with one Br(1)Li8 hexagonal bipyramid, edges with six equivalent Br(2)Li7 pentagonal bipyramids, and faces with two equivalent Br(2)Li7 pentagonal bipyramids. is represented by the CIF card [CIF]
data_Li5Br3O2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.069
_cell_length_b   11.069
_cell_length_c   11.069
_cell_angle_alpha   159.349
_cell_angle_beta   159.349
_cell_angle_gamma   29.367
_symmetry_Int_Tables_number   1
_cell_volume   168.601
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.686  0.686  0.000  1.0
  Li  Li2  1  0.314  0.314  0.000  1.0
  Li  Li3  1  0.093  0.593  0.500  1.0
  Li  Li4  1  0.407  0.907  0.500  1.0
  Br  Br5  1  0.000  0.000  0.000  1.0
  Br  Br6  1  0.187  0.187  0.000  1.0
  Br  Br7  1  0.813  0.813  0.000  1.0
  O  O8  1  0.593  0.593  0.000  1.0
  O  O9  1  0.407  0.407  0.000  1.0
[/CIF]
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