The structure described by NiBiSe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Bi(1) and three equivalent Se(1) atoms to form NiBi3Se3 octahedra that share corners with twelve equivalent Ni(1)Bi3Se3 octahedra, corners with three equivalent Bi(1)Ni3Se trigonal pyramids, and corners with three equivalent Se(1)Ni3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. Bi(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form distorted BiNi3Se trigonal pyramids that share corners with three equivalent Ni(1)Bi3Se3 octahedra, corners with six equivalent Bi(1)Ni3Se trigonal pyramids, and corners with nine equivalent Se(1)Ni3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 82°. Se(1) is bonded to three equivalent Ni(1) and one Bi(1) atom to form distorted SeNi3Bi trigonal pyramids that share corners with three equivalent Ni(1)Bi3Se3 octahedra, corners with six equivalent Se(1)Ni3Bi trigonal pyramids, and corners with nine equivalent Bi(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. is represented by the CIF card [CIF]
data_NiBiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.237
_cell_length_b   6.237
_cell_length_c   6.237
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.666
_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
  Ni  Ni0  1  0.266  0.734  0.234  1.0
  Ni  Ni1  1  0.766  0.766  0.766  1.0
  Ni  Ni2  1  0.234  0.266  0.734  1.0
  Ni  Ni3  1  0.734  0.234  0.266  1.0
  Bi  Bi4  1  0.383  0.883  0.617  1.0
  Bi  Bi5  1  0.883  0.617  0.383  1.0
  Bi  Bi6  1  0.617  0.383  0.883  1.0
  Bi  Bi7  1  0.117  0.117  0.117  1.0
  Se  Se8  1  0.379  0.379  0.379  1.0
  Se  Se9  1  0.621  0.879  0.121  1.0
  Se  Se10  1  0.879  0.121  0.621  1.0
  Se  Se11  1  0.121  0.621  0.879  1.0
[/CIF]
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The structure described by NiBiSe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Bi(1) and three equivalent Se(1) atoms to form NiBi3Se3 octahedra that share corners with twelve equivalent Ni(1)Bi3Se3 octahedra, corners with three equivalent Bi(1)Ni3Se trigonal pyramids, and corners with three equivalent Se(1)Ni3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 62°. Bi(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form distorted BiNi3Se trigonal pyramids that share corners with three equivalent Ni(1)Bi3Se3 octahedra, corners with six equivalent Bi(1)Ni3Se trigonal pyramids, and corners with nine equivalent Se(1)Ni3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 82°. Se(1) is bonded to three equivalent Ni(1) and one Bi(1) atom to form distorted SeNi3Bi trigonal pyramids that share corners with three equivalent Ni(1)Bi3Se3 octahedra, corners with six equivalent Se(1)Ni3Bi trigonal pyramids, and corners with nine equivalent Bi(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. is represented by the CIF card [CIF]
data_NiBiSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.237
_cell_length_b   6.237
_cell_length_c   6.237
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.666
_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
  Ni  Ni0  1  0.266  0.734  0.234  1.0
  Ni  Ni1  1  0.766  0.766  0.766  1.0
  Ni  Ni2  1  0.234  0.266  0.734  1.0
  Ni  Ni3  1  0.734  0.234  0.266  1.0
  Bi  Bi4  1  0.383  0.883  0.617  1.0
  Bi  Bi5  1  0.883  0.617  0.383  1.0
  Bi  Bi6  1  0.617  0.383  0.883  1.0
  Bi  Bi7  1  0.117  0.117  0.117  1.0
  Se  Se8  1  0.379  0.379  0.379  1.0
  Se  Se9  1  0.621  0.879  0.121  1.0
  Se  Se10  1  0.879  0.121  0.621  1.0
  Se  Se11  1  0.121  0.621  0.879  1.0
[/CIF]
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