The compound described by Li6NBr3 crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a distorted linear geometry to one N(1), one Br(2), and four equivalent Br(1) atoms. N(1) is bonded to six equivalent Li(1) atoms to form NLi6 octahedra that share corners with six equivalent Br(2)Li6 octahedra and faces with eight equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to twelve equivalent Li(1) atoms to form distorted BrLi12 cuboctahedra that share corners with twelve equivalent Br(1)Li12 cuboctahedra, faces with six equivalent Br(1)Li12 cuboctahedra, faces with four equivalent N(1)Li6 octahedra, and faces with four equivalent Br(2)Li6 octahedra. In the second Br site, Br(2) is bonded to six equivalent Li(1) atoms to form BrLi6 octahedra that share corners with six equivalent N(1)Li6 octahedra and faces with eight equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   6.396
_cell_length_c   6.396
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   184.974
_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  0.712  0.712  0.288  1.0
  Li  Li1  1  0.712  0.288  0.712  1.0
  Li  Li2  1  0.288  0.712  0.288  1.0
  Li  Li3  1  0.712  0.288  0.288  1.0
  Li  Li4  1  0.288  0.288  0.712  1.0
  Li  Li5  1  0.288  0.712  0.712  1.0
  Br  Br6  1  0.250  0.250  0.250  1.0
  Br  Br7  1  0.750  0.750  0.750  1.0
  Br  Br8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by Li6NBr3 crystallizes in the cubic Fm-3m space group. Li(1) is bonded in a distorted linear geometry to one N(1), one Br(2), and four equivalent Br(1) atoms. N(1) is bonded to six equivalent Li(1) atoms to form NLi6 octahedra that share corners with six equivalent Br(2)Li6 octahedra and faces with eight equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to twelve equivalent Li(1) atoms to form distorted BrLi12 cuboctahedra that share corners with twelve equivalent Br(1)Li12 cuboctahedra, faces with six equivalent Br(1)Li12 cuboctahedra, faces with four equivalent N(1)Li6 octahedra, and faces with four equivalent Br(2)Li6 octahedra. In the second Br site, Br(2) is bonded to six equivalent Li(1) atoms to form BrLi6 octahedra that share corners with six equivalent N(1)Li6 octahedra and faces with eight equivalent Br(1)Li12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.396
_cell_length_b   6.396
_cell_length_c   6.396
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   184.974
_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  0.712  0.712  0.288  1.0
  Li  Li1  1  0.712  0.288  0.712  1.0
  Li  Li2  1  0.288  0.712  0.288  1.0
  Li  Li3  1  0.712  0.288  0.288  1.0
  Li  Li4  1  0.288  0.288  0.712  1.0
  Li  Li5  1  0.288  0.712  0.712  1.0
  Br  Br6  1  0.250  0.250  0.250  1.0
  Br  Br7  1  0.750  0.750  0.750  1.0
  Br  Br8  1  0.000  0.000  0.000  1.0
  N  N9  1  0.500  0.500  0.500  1.0
[/CIF]
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