The material structure described by Li10N3Br crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent N(1) and two equivalent Br(1) atoms. In the third Li site, Li(3) is bonded in a linear geometry to two equivalent N(1) atoms. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form NLi7 pentagonal bipyramids that share corners with four equivalent N(1)Li7 pentagonal bipyramids, corners with four equivalent Br(1)Li6 pentagonal pyramids, and edges with two equivalent N(1)Li7 pentagonal bipyramids. Br(1) is bonded to six equivalent Li(2) atoms to form distorted BrLi6 pentagonal pyramids that share corners with twelve equivalent N(1)Li7 pentagonal bipyramids and faces with two equivalent Br(1)Li6 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li10BrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.362
_cell_length_b   7.362
_cell_length_c   3.851
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   180.750
_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  0.779  0.558  0.000  1.0
  Li  Li1  1  0.442  0.221  0.000  1.0
  Li  Li2  1  0.779  0.221  0.000  1.0
  Li  Li3  1  0.167  0.335  0.000  1.0
  Li  Li4  1  0.492  0.508  0.500  1.0
  Li  Li5  1  0.016  0.508  0.500  1.0
  Li  Li6  1  0.492  0.984  0.500  1.0
  Li  Li7  1  0.333  0.667  0.000  1.0
  Li  Li8  1  0.167  0.833  0.000  1.0
  Li  Li9  1  0.665  0.833  0.000  1.0
  Br  Br10  1  0.000  0.000  0.500  1.0
  N  N11  1  0.491  0.509  0.000  1.0
  N  N12  1  0.491  0.983  0.000  1.0
  N  N13  1  0.017  0.509  0.000  1.0
[/CIF]
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The material structure described by Li10N3Br crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a bent 150 degrees geometry to two equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent N(1) and two equivalent Br(1) atoms. In the third Li site, Li(3) is bonded in a linear geometry to two equivalent N(1) atoms. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to three equivalent N(1) atoms. N(1) is bonded to one Li(4), two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form NLi7 pentagonal bipyramids that share corners with four equivalent N(1)Li7 pentagonal bipyramids, corners with four equivalent Br(1)Li6 pentagonal pyramids, and edges with two equivalent N(1)Li7 pentagonal bipyramids. Br(1) is bonded to six equivalent Li(2) atoms to form distorted BrLi6 pentagonal pyramids that share corners with twelve equivalent N(1)Li7 pentagonal bipyramids and faces with two equivalent Br(1)Li6 pentagonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li10BrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.362
_cell_length_b   7.362
_cell_length_c   3.851
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   180.750
_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  0.779  0.558  0.000  1.0
  Li  Li1  1  0.442  0.221  0.000  1.0
  Li  Li2  1  0.779  0.221  0.000  1.0
  Li  Li3  1  0.167  0.335  0.000  1.0
  Li  Li4  1  0.492  0.508  0.500  1.0
  Li  Li5  1  0.016  0.508  0.500  1.0
  Li  Li6  1  0.492  0.984  0.500  1.0
  Li  Li7  1  0.333  0.667  0.000  1.0
  Li  Li8  1  0.167  0.833  0.000  1.0
  Li  Li9  1  0.665  0.833  0.000  1.0
  Br  Br10  1  0.000  0.000  0.500  1.0
  N  N11  1  0.491  0.509  0.000  1.0
  N  N12  1  0.491  0.983  0.000  1.0
  N  N13  1  0.017  0.509  0.000  1.0
[/CIF]
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