The material structure described by LiHf2N3 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 Hf(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Hf(1)N5 trigonal bipyramids. Hf(1) is bonded to one N(2) and four equivalent N(1) atoms to form HfN5 trigonal bipyramids that share corners with three equivalent Li(1)N5 trigonal bipyramids, corners with five equivalent Hf(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Hf(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 Hf(1) atoms to form NLi3Hf2 trigonal bipyramids that share corners with two equivalent N(2)Li3Hf2 trigonal bipyramids, corners with six equivalent N(1)LiHf4 trigonal bipyramids, edges with two equivalent N(2)Li3Hf2 trigonal bipyramids, and edges with four equivalent N(1)LiHf4 trigonal bipyramids. In the second N site, N(1) is bonded to one Li(1) and four equivalent Hf(1) atoms to form NLiHf4 trigonal bipyramids that share corners with three equivalent N(2)Li3Hf2 trigonal bipyramids, corners with five equivalent N(1)LiHf4 trigonal bipyramids, edges with two equivalent N(2)Li3Hf2 trigonal bipyramids, and edges with four equivalent N(1)LiHf4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHf2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.517
_cell_length_b   6.576
_cell_length_c   4.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.304
_symmetry_Int_Tables_number   1
_cell_volume   160.233
_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  0.631  0.431  1.0
  Li  Li1  1  0.000  0.369  0.931  1.0
  Hf  Hf2  1  0.319  0.336  0.431  1.0
  Hf  Hf3  1  0.681  0.017  0.431  1.0
  Hf  Hf4  1  0.681  0.664  0.931  1.0
  Hf  Hf5  1  0.319  0.983  0.931  1.0
  N  N6  1  0.366  0.331  0.931  1.0
  N  N7  1  0.634  0.964  0.931  1.0
  N  N8  1  0.634  0.669  0.431  1.0
  N  N9  1  0.366  0.036  0.431  1.0
  N  N10  1  0.000  0.690  0.931  1.0
  N  N11  1  0.000  0.310  0.431  1.0
[/CIF]
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The material structure described by LiHf2N3 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 Hf(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Hf(1)N5 trigonal bipyramids. Hf(1) is bonded to one N(2) and four equivalent N(1) atoms to form HfN5 trigonal bipyramids that share corners with three equivalent Li(1)N5 trigonal bipyramids, corners with five equivalent Hf(1)N5 trigonal bipyramids, edges with two equivalent Li(1)N5 trigonal bipyramids, and edges with four equivalent Hf(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 Hf(1) atoms to form NLi3Hf2 trigonal bipyramids that share corners with two equivalent N(2)Li3Hf2 trigonal bipyramids, corners with six equivalent N(1)LiHf4 trigonal bipyramids, edges with two equivalent N(2)Li3Hf2 trigonal bipyramids, and edges with four equivalent N(1)LiHf4 trigonal bipyramids. In the second N site, N(1) is bonded to one Li(1) and four equivalent Hf(1) atoms to form NLiHf4 trigonal bipyramids that share corners with three equivalent N(2)Li3Hf2 trigonal bipyramids, corners with five equivalent N(1)LiHf4 trigonal bipyramids, edges with two equivalent N(2)Li3Hf2 trigonal bipyramids, and edges with four equivalent N(1)LiHf4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiHf2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.517
_cell_length_b   6.576
_cell_length_c   4.331
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.304
_symmetry_Int_Tables_number   1
_cell_volume   160.233
_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  0.631  0.431  1.0
  Li  Li1  1  0.000  0.369  0.931  1.0
  Hf  Hf2  1  0.319  0.336  0.431  1.0
  Hf  Hf3  1  0.681  0.017  0.431  1.0
  Hf  Hf4  1  0.681  0.664  0.931  1.0
  Hf  Hf5  1  0.319  0.983  0.931  1.0
  N  N6  1  0.366  0.331  0.931  1.0
  N  N7  1  0.634  0.964  0.931  1.0
  N  N8  1  0.634  0.669  0.431  1.0
  N  N9  1  0.366  0.036  0.431  1.0
  N  N10  1  0.000  0.690  0.931  1.0
  N  N11  1  0.000  0.310  0.431  1.0
[/CIF]
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