The structure described by NiSbSe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Sb(1) and three equivalent Se(1) atoms to form NiSb3Se3 octahedra that share corners with twelve equivalent Ni(1)Sb3Se3 octahedra, corners with three equivalent Sb(1)Ni3Se trigonal pyramids, and corners with three equivalent Se(1)Ni3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. Sb(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form distorted SbNi3Se trigonal pyramids that share corners with three equivalent Ni(1)Sb3Se3 octahedra, corners with six equivalent Sb(1)Ni3Se trigonal pyramids, and corners with nine equivalent Se(1)Ni3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. Se(1) is bonded to three equivalent Ni(1) and one Sb(1) atom to form distorted SeNi3Sb trigonal pyramids that share corners with three equivalent Ni(1)Sb3Se3 octahedra, corners with six equivalent Se(1)Ni3Sb trigonal pyramids, and corners with nine equivalent Sb(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. is represented by the CIF card [CIF]
data_NiSbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.100
_cell_length_b   6.100
_cell_length_c   6.100
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   226.983
_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  0.992  0.992  0.992  1.0
  Ni  Ni1  1  0.508  0.008  0.492  1.0
  Ni  Ni2  1  0.492  0.508  0.008  1.0
  Ni  Ni3  1  0.008  0.492  0.508  1.0
  Sb  Sb4  1  0.370  0.130  0.870  1.0
  Sb  Sb5  1  0.870  0.370  0.130  1.0
  Sb  Sb6  1  0.630  0.630  0.630  1.0
  Sb  Sb7  1  0.130  0.870  0.370  1.0
  Se  Se8  1  0.877  0.123  0.623  1.0
  Se  Se9  1  0.123  0.623  0.877  1.0
  Se  Se10  1  0.623  0.877  0.123  1.0
  Se  Se11  1  0.377  0.377  0.377  1.0
[/CIF]
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The structure described by NiSbSe is Ilmenite-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent Sb(1) and three equivalent Se(1) atoms to form NiSb3Se3 octahedra that share corners with twelve equivalent Ni(1)Sb3Se3 octahedra, corners with three equivalent Sb(1)Ni3Se trigonal pyramids, and corners with three equivalent Se(1)Ni3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. Sb(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form distorted SbNi3Se trigonal pyramids that share corners with three equivalent Ni(1)Sb3Se3 octahedra, corners with six equivalent Sb(1)Ni3Se trigonal pyramids, and corners with nine equivalent Se(1)Ni3Sb trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. Se(1) is bonded to three equivalent Ni(1) and one Sb(1) atom to form distorted SeNi3Sb trigonal pyramids that share corners with three equivalent Ni(1)Sb3Se3 octahedra, corners with six equivalent Se(1)Ni3Sb trigonal pyramids, and corners with nine equivalent Sb(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. is represented by the CIF card [CIF]
data_NiSbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.100
_cell_length_b   6.100
_cell_length_c   6.100
_cell_angle_alpha   89.999
_cell_angle_beta   90.001
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   226.983
_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  0.992  0.992  0.992  1.0
  Ni  Ni1  1  0.508  0.008  0.492  1.0
  Ni  Ni2  1  0.492  0.508  0.008  1.0
  Ni  Ni3  1  0.008  0.492  0.508  1.0
  Sb  Sb4  1  0.370  0.130  0.870  1.0
  Sb  Sb5  1  0.870  0.370  0.130  1.0
  Sb  Sb6  1  0.630  0.630  0.630  1.0
  Sb  Sb7  1  0.130  0.870  0.370  1.0
  Se  Se8  1  0.877  0.123  0.623  1.0
  Se  Se9  1  0.123  0.623  0.877  1.0
  Se  Se10  1  0.623  0.877  0.123  1.0
  Se  Se11  1  0.377  0.377  0.377  1.0
[/CIF]
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