The material described by Li6NBr3 crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. In the fifth Li site, Li(5) is bonded in a distorted single-bond geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. N(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms to form NLi6 octahedra that share corners with six equivalent Br(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 11-38°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms. In the second Br site, Br(2) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms to form BrLi6 octahedra that share corners with six equivalent N(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 11-38°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.330
_cell_length_b   6.330
_cell_length_c   6.389
_cell_angle_alpha   60.264
_cell_angle_beta   60.264
_cell_angle_gamma   89.749
_symmetry_Int_Tables_number   1
_cell_volume   182.850
_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  0.296  0.296  0.569  1.0
  Li  Li1  1  0.816  0.247  0.934  1.0
  Li  Li2  1  0.139  0.139  0.127  1.0
  Li  Li3  1  0.888  0.888  0.818  1.0
  Li  Li4  1  0.741  0.741  0.366  1.0
  Li  Li5  1  0.247  0.816  0.934  1.0
  Br  Br6  1  0.750  0.251  0.499  1.0
  Br  Br7  1  0.501  0.501  0.997  1.0
  Br  Br8  1  0.251  0.750  0.499  1.0
  N  N9  1  0.014  0.014  0.972  1.0
[/CIF]
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The material described by Li6NBr3 crystallizes in the monoclinic Cm space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. In the fourth Li site, Li(4) is bonded in a distorted single-bond geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. In the fifth Li site, Li(5) is bonded in a distorted single-bond geometry to one N(1), one Br(2), and two equivalent Br(1) atoms. N(1) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms to form NLi6 octahedra that share corners with six equivalent Br(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 11-38°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms. In the second Br site, Br(2) is bonded to one Li(1), one Li(3), one Li(4), one Li(5), and two equivalent Li(2) atoms to form BrLi6 octahedra that share corners with six equivalent N(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 11-38°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.330
_cell_length_b   6.330
_cell_length_c   6.389
_cell_angle_alpha   60.264
_cell_angle_beta   60.264
_cell_angle_gamma   89.749
_symmetry_Int_Tables_number   1
_cell_volume   182.850
_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  0.296  0.296  0.569  1.0
  Li  Li1  1  0.816  0.247  0.934  1.0
  Li  Li2  1  0.139  0.139  0.127  1.0
  Li  Li3  1  0.888  0.888  0.818  1.0
  Li  Li4  1  0.741  0.741  0.366  1.0
  Li  Li5  1  0.247  0.816  0.934  1.0
  Br  Br6  1  0.750  0.251  0.499  1.0
  Br  Br7  1  0.501  0.501  0.997  1.0
  Br  Br8  1  0.251  0.750  0.499  1.0
  N  N9  1  0.014  0.014  0.972  1.0
[/CIF]
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