The material described by Li6NBr3 crystallizes in the monoclinic P2_1/c space group. There are three 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 three 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. N(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form NLi6 octahedra that share corners with six equivalent Br(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(3), and three equivalent Li(2) atoms. In the second Br site, Br(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form BrLi6 octahedra that share corners with six equivalent N(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. is represented by the CIF file [CIF]
data_Li6Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.314
_cell_length_b   6.189
_cell_length_c   10.845
_cell_angle_alpha   55.560
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.533
_cell_formula_units_Z   2
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  0.429  0.299  0.303  1.0
  Li  Li1  1  0.831  0.215  0.035  1.0
  Li  Li2  1  0.169  0.785  0.965  1.0
  Li  Li3  1  0.669  0.215  0.535  1.0
  Li  Li4  1  0.331  0.785  0.465  1.0
  Li  Li5  1  0.766  0.914  0.921  1.0
  Li  Li6  1  0.929  0.701  0.197  1.0
  Li  Li7  1  0.734  0.914  0.421  1.0
  Li  Li8  1  0.571  0.701  0.697  1.0
  Li  Li9  1  0.071  0.299  0.803  1.0
  Li  Li10  1  0.234  0.086  0.079  1.0
  Li  Li11  1  0.266  0.086  0.579  1.0
  Br  Br12  1  0.479  0.250  0.742  1.0
  Br  Br13  1  0.521  0.750  0.258  1.0
  Br  Br14  1  0.021  0.250  0.242  1.0
  Br  Br15  1  0.979  0.750  0.758  1.0
  Br  Br16  1  0.500  0.500  0.000  1.0
  Br  Br17  1  0.000  0.500  0.500  1.0
  N  N18  1  0.500  0.000  0.500  1.0
  N  N19  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Li6NBr3 crystallizes in the monoclinic P2_1/c space group. There are three 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 three 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. N(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form NLi6 octahedra that share corners with six equivalent Br(2)Li6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent Li(3), and three equivalent Li(2) atoms. In the second Br site, Br(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form BrLi6 octahedra that share corners with six equivalent N(1)Li6 octahedra. The corner-sharing octahedral tilt angles range from 25-40°. is represented by the CIF file [CIF]
data_Li6Br3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.314
_cell_length_b   6.189
_cell_length_c   10.845
_cell_angle_alpha   55.560
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   349.533
_cell_formula_units_Z   2
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  0.429  0.299  0.303  1.0
  Li  Li1  1  0.831  0.215  0.035  1.0
  Li  Li2  1  0.169  0.785  0.965  1.0
  Li  Li3  1  0.669  0.215  0.535  1.0
  Li  Li4  1  0.331  0.785  0.465  1.0
  Li  Li5  1  0.766  0.914  0.921  1.0
  Li  Li6  1  0.929  0.701  0.197  1.0
  Li  Li7  1  0.734  0.914  0.421  1.0
  Li  Li8  1  0.571  0.701  0.697  1.0
  Li  Li9  1  0.071  0.299  0.803  1.0
  Li  Li10  1  0.234  0.086  0.079  1.0
  Li  Li11  1  0.266  0.086  0.579  1.0
  Br  Br12  1  0.479  0.250  0.742  1.0
  Br  Br13  1  0.521  0.750  0.258  1.0
  Br  Br14  1  0.021  0.250  0.242  1.0
  Br  Br15  1  0.979  0.750  0.758  1.0
  Br  Br16  1  0.500  0.500  0.000  1.0
  Br  Br17  1  0.000  0.500  0.500  1.0
  N  N18  1  0.500  0.000  0.500  1.0
  N  N19  1  0.000  0.000  0.000  1.0
[/CIF]
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