The structure described by LiZr2N3 is BCT5-derived structured and crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted LiN5 trigonal bipyramids that share corners with two equivalent Li(1)N5 trigonal bipyramids, corners with six equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. Zr(1) is bonded to one N(2) and four equivalent N(1) atoms to form ZrN5 trigonal bipyramids that share corners with three equivalent Li(1)N5 trigonal bipyramids, corners with five equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent Li(1) and two equivalent Zr(1) atoms to form NLi3Zr2 trigonal bipyramids that share corners with two equivalent N(2)Li3Zr2 trigonal bipyramids, corners with six equivalent N(1)LiZr4 trigonal bipyramids, edges with two equivalent N(2)Li3Zr2 trigonal bipyramids, and edges with four equivalent N(1)LiZr4 trigonal bipyramids. In the second N site, N(1) is bonded to one Li(1) and four equivalent Zr(1) atoms to form NLiZr4 trigonal bipyramids that share corners with three equivalent N(2)Li3Zr2 trigonal bipyramids, corners with five equivalent N(1)LiZr4 trigonal bipyramids, edges with two equivalent N(2)Li3Zr2 trigonal bipyramids, and edges with four equivalent N(1)LiZr4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZr2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.594
_cell_length_b   6.609
_cell_length_c   4.399
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.075
_symmetry_Int_Tables_number   1
_cell_volume   165.877
_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  0.000  0.632  0.431  1.0
  Li  Li1  1  0.000  0.368  0.931  1.0
  Zr  Zr2  1  0.317  0.337  0.431  1.0
  Zr  Zr3  1  0.683  0.019  0.431  1.0
  Zr  Zr4  1  0.683  0.663  0.931  1.0
  Zr  Zr5  1  0.317  0.981  0.931  1.0
  N  N6  1  0.364  0.331  0.931  1.0
  N  N7  1  0.636  0.967  0.931  1.0
  N  N8  1  0.636  0.669  0.431  1.0
  N  N9  1  0.364  0.033  0.431  1.0
  N  N10  1  0.000  0.686  0.931  1.0
  N  N11  1  0.000  0.314  0.431  1.0
[/CIF]
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The structure described by LiZr2N3 is BCT5-derived structured and crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to two equivalent N(1) and three equivalent N(2) atoms to form distorted LiN5 trigonal bipyramids that share corners with two equivalent Li(1)N5 trigonal bipyramids, corners with six equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. Zr(1) is bonded to one N(2) and four equivalent N(1) atoms to form ZrN5 trigonal bipyramids that share corners with three equivalent Li(1)N5 trigonal bipyramids, corners with five equivalent Zr(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Zr(1)N5 trigonal bipyramids. There are two inequivalent N sites. In the first N site, N(2) is bonded to three equivalent Li(1) and two equivalent Zr(1) atoms to form NLi3Zr2 trigonal bipyramids that share corners with two equivalent N(2)Li3Zr2 trigonal bipyramids, corners with six equivalent N(1)LiZr4 trigonal bipyramids, edges with two equivalent N(2)Li3Zr2 trigonal bipyramids, and edges with four equivalent N(1)LiZr4 trigonal bipyramids. In the second N site, N(1) is bonded to one Li(1) and four equivalent Zr(1) atoms to form NLiZr4 trigonal bipyramids that share corners with three equivalent N(2)Li3Zr2 trigonal bipyramids, corners with five equivalent N(1)LiZr4 trigonal bipyramids, edges with two equivalent N(2)Li3Zr2 trigonal bipyramids, and edges with four equivalent N(1)LiZr4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiZr2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.594
_cell_length_b   6.609
_cell_length_c   4.399
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.075
_symmetry_Int_Tables_number   1
_cell_volume   165.877
_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  0.000  0.632  0.431  1.0
  Li  Li1  1  0.000  0.368  0.931  1.0
  Zr  Zr2  1  0.317  0.337  0.431  1.0
  Zr  Zr3  1  0.683  0.019  0.431  1.0
  Zr  Zr4  1  0.683  0.663  0.931  1.0
  Zr  Zr5  1  0.317  0.981  0.931  1.0
  N  N6  1  0.364  0.331  0.931  1.0
  N  N7  1  0.636  0.967  0.931  1.0
  N  N8  1  0.636  0.669  0.431  1.0
  N  N9  1  0.364  0.033  0.431  1.0
  N  N10  1  0.000  0.686  0.931  1.0
  N  N11  1  0.000  0.314  0.431  1.0
[/CIF]
.