The material described by Li3CrN2 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a water-like geometry to two equivalent N(1) atoms. Cr(1) is bonded in a bent 120 degrees geometry to two equivalent N(1) atoms. N(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom. is represented by the CIF card [CIF]
data_Li3CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.428
_cell_length_b   7.086
_cell_length_c   10.967
_cell_angle_alpha   90.000
_cell_angle_beta   137.579
_cell_angle_gamma   118.489
_symmetry_Int_Tables_number   1
_cell_volume   275.374
_cell_formula_units_Z   4
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  0.000  0.500  0.373  1.0
  Li  Li1  1  0.000  0.000  0.877  1.0
  Li  Li2  1  0.000  0.500  0.127  1.0
  Li  Li3  1  0.000  0.000  0.123  1.0
  Li  Li4  1  0.532  0.500  0.516  1.0
  Li  Li5  1  0.468  0.500  0.984  1.0
  Li  Li6  1  0.532  0.000  0.266  1.0
  Li  Li7  1  0.468  0.000  0.734  1.0
  Li  Li8  1  0.468  0.968  0.984  1.0
  Li  Li9  1  0.532  0.032  0.516  1.0
  Li  Li10  1  0.468  0.468  0.734  1.0
  Li  Li11  1  0.532  0.532  0.266  1.0
  Cr  Cr12  1  0.000  0.500  0.622  1.0
  Cr  Cr13  1  0.000  0.000  0.628  1.0
  Cr  Cr14  1  0.000  0.500  0.878  1.0
  Cr  Cr15  1  0.000  0.000  0.372  1.0
  N  N16  1  0.410  0.705  0.751  1.0
  N  N17  1  0.590  0.295  0.341  1.0
  N  N18  1  0.410  0.205  0.909  1.0
  N  N19  1  0.590  0.795  0.499  1.0
  N  N20  1  0.000  0.295  0.954  1.0
  N  N21  1  0.000  0.705  0.954  1.0
  N  N22  1  0.000  0.795  0.296  1.0
  N  N23  1  0.000  0.205  0.296  1.0
[/CIF]
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The material described by Li3CrN2 crystallizes in the tetragonal I4_1/amd space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent N(1) atoms. In the second Li site, Li(2) is bonded in a water-like geometry to two equivalent N(1) atoms. Cr(1) is bonded in a bent 120 degrees geometry to two equivalent N(1) atoms. N(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom. is represented by the CIF card [CIF]
data_Li3CrN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.428
_cell_length_b   7.086
_cell_length_c   10.967
_cell_angle_alpha   90.000
_cell_angle_beta   137.579
_cell_angle_gamma   118.489
_symmetry_Int_Tables_number   1
_cell_volume   275.374
_cell_formula_units_Z   4
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  0.000  0.500  0.373  1.0
  Li  Li1  1  0.000  0.000  0.877  1.0
  Li  Li2  1  0.000  0.500  0.127  1.0
  Li  Li3  1  0.000  0.000  0.123  1.0
  Li  Li4  1  0.532  0.500  0.516  1.0
  Li  Li5  1  0.468  0.500  0.984  1.0
  Li  Li6  1  0.532  0.000  0.266  1.0
  Li  Li7  1  0.468  0.000  0.734  1.0
  Li  Li8  1  0.468  0.968  0.984  1.0
  Li  Li9  1  0.532  0.032  0.516  1.0
  Li  Li10  1  0.468  0.468  0.734  1.0
  Li  Li11  1  0.532  0.532  0.266  1.0
  Cr  Cr12  1  0.000  0.500  0.622  1.0
  Cr  Cr13  1  0.000  0.000  0.628  1.0
  Cr  Cr14  1  0.000  0.500  0.878  1.0
  Cr  Cr15  1  0.000  0.000  0.372  1.0
  N  N16  1  0.410  0.705  0.751  1.0
  N  N17  1  0.590  0.295  0.341  1.0
  N  N18  1  0.410  0.205  0.909  1.0
  N  N19  1  0.590  0.795  0.499  1.0
  N  N20  1  0.000  0.295  0.954  1.0
  N  N21  1  0.000  0.705  0.954  1.0
  N  N22  1  0.000  0.795  0.296  1.0
  N  N23  1  0.000  0.205  0.296  1.0
[/CIF]
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