The material structure described by Ni3SbN is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. In the second Ni site, Ni(2) is bonded in a linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. Sb(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form SbNi12 cuboctahedra that share corners with twelve equivalent Sb(1)Ni12 cuboctahedra, faces with six equivalent Sb(1)Ni12 cuboctahedra, and faces with eight equivalent N(1)Ni6 octahedra. N(1) is bonded to two equivalent Ni(2) and four equivalent Ni(1) atoms to form NNi6 octahedra that share corners with six equivalent N(1)Ni6 octahedra and faces with eight equivalent Sb(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3SbN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.919
_cell_length_b   3.931
_cell_length_c   3.932
_cell_angle_alpha   90.006
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   60.584
_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
  Ni  Ni0  1  0.000  0.500  0.000  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Sb  Sb3  1  0.500  0.000  0.000  1.0
  N  N4  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by Ni3SbN is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. In the second Ni site, Ni(2) is bonded in a linear geometry to four equivalent Sb(1) and two equivalent N(1) atoms. Sb(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form SbNi12 cuboctahedra that share corners with twelve equivalent Sb(1)Ni12 cuboctahedra, faces with six equivalent Sb(1)Ni12 cuboctahedra, and faces with eight equivalent N(1)Ni6 octahedra. N(1) is bonded to two equivalent Ni(2) and four equivalent Ni(1) atoms to form NNi6 octahedra that share corners with six equivalent N(1)Ni6 octahedra and faces with eight equivalent Sb(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ni3SbN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.919
_cell_length_b   3.931
_cell_length_c   3.932
_cell_angle_alpha   90.006
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   60.584
_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
  Ni  Ni0  1  0.000  0.500  0.000  1.0
  Ni  Ni1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.500  1.0
  Sb  Sb3  1  0.500  0.000  0.000  1.0
  N  N4  1  0.000  0.500  0.500  1.0
[/CIF]
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