The material described by Li6Ni2N3 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the fourth Li site, Li(4) is bonded in a linear geometry to two equivalent N(1) atoms. Ni(1) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and two equivalent Li(4) atoms to form distorted NLi7 pentagonal bipyramids that share corners with two equivalent N(2)Li5Ni2 pentagonal bipyramids, corners with two equivalent N(1)Li7 pentagonal bipyramids, and edges with four equivalent N(2)Li5Ni2 pentagonal bipyramids. In the second N site, N(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(1) atoms to form distorted NLi5Ni2 pentagonal bipyramids that share  a cornercorner with one N(1)Li7 pentagonal bipyramid, corners with three equivalent N(2)Li5Ni2 pentagonal bipyramids, edges with two equivalent N(2)Li5Ni2 pentagonal bipyramids, and edges with two equivalent N(1)Li7 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Ni2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.481
_cell_length_b   6.481
_cell_length_c   3.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.198
_symmetry_Int_Tables_number   1
_cell_volume   127.899
_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  0.666  0.342  0.500  1.0
  Li  Li1  1  0.342  0.666  0.500  1.0
  Li  Li2  1  0.738  0.990  0.500  1.0
  Li  Li3  1  0.275  0.275  0.500  1.0
  Li  Li4  1  0.990  0.738  0.500  1.0
  Li  Li5  1  0.632  0.632  0.000  1.0
  Ni  Ni6  1  0.998  0.364  0.000  1.0
  Ni  Ni7  1  0.364  0.998  0.000  1.0
  N  N8  1  0.635  0.635  0.500  1.0
  N  N9  1  0.998  0.363  0.500  1.0
  N  N10  1  0.363  0.998  0.500  1.0
[/CIF]
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The material described by Li6Ni2N3 crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one N(1) and two equivalent N(2) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one N(1) and two equivalent N(2) atoms. In the fourth Li site, Li(4) is bonded in a linear geometry to two equivalent N(1) atoms. Ni(1) is bonded in a linear geometry to two equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and two equivalent Li(4) atoms to form distorted NLi7 pentagonal bipyramids that share corners with two equivalent N(2)Li5Ni2 pentagonal bipyramids, corners with two equivalent N(1)Li7 pentagonal bipyramids, and edges with four equivalent N(2)Li5Ni2 pentagonal bipyramids. In the second N site, N(2) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and two equivalent Ni(1) atoms to form distorted NLi5Ni2 pentagonal bipyramids that share  a cornercorner with one N(1)Li7 pentagonal bipyramid, corners with three equivalent N(2)Li5Ni2 pentagonal bipyramids, edges with two equivalent N(2)Li5Ni2 pentagonal bipyramids, and edges with two equivalent N(1)Li7 pentagonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6Ni2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.481
_cell_length_b   6.481
_cell_length_c   3.523
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.198
_symmetry_Int_Tables_number   1
_cell_volume   127.899
_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  0.666  0.342  0.500  1.0
  Li  Li1  1  0.342  0.666  0.500  1.0
  Li  Li2  1  0.738  0.990  0.500  1.0
  Li  Li3  1  0.275  0.275  0.500  1.0
  Li  Li4  1  0.990  0.738  0.500  1.0
  Li  Li5  1  0.632  0.632  0.000  1.0
  Ni  Ni6  1  0.998  0.364  0.000  1.0
  Ni  Ni7  1  0.364  0.998  0.000  1.0
  N  N8  1  0.635  0.635  0.500  1.0
  N  N9  1  0.998  0.363  0.500  1.0
  N  N10  1  0.363  0.998  0.500  1.0
[/CIF]
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