The crystal structure described by NiAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form NiAs3Se3 octahedra that share corners with twelve equivalent Ni(1)As3Se3 octahedra, corners with three equivalent Se(1)Ni3As tetrahedra, and corners with three equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles range from 63-64°. As(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form AsNi3Se trigonal pyramids that share corners with three equivalent Ni(1)As3Se3 octahedra, corners with nine equivalent Se(1)Ni3As tetrahedra, and corners with six equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. Se(1) is bonded to three equivalent Ni(1) and one As(1) atom to form SeNi3As tetrahedra that share corners with three equivalent Ni(1)As3Se3 octahedra, corners with six equivalent Se(1)Ni3As tetrahedra, and corners with nine equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. is represented by the CIF card [CIF]
data_NiAsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   5.840
_cell_length_c   5.840
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   199.180
_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  0.003  0.003  0.003  1.0
  Ni  Ni1  1  0.497  0.997  0.503  1.0
  Ni  Ni2  1  0.503  0.497  0.997  1.0
  Ni  Ni3  1  0.997  0.503  0.497  1.0
  As  As4  1  0.623  0.623  0.623  1.0
  As  As5  1  0.877  0.377  0.123  1.0
  As  As6  1  0.123  0.877  0.377  1.0
  As  As7  1  0.377  0.123  0.877  1.0
  Se  Se8  1  0.380  0.380  0.380  1.0
  Se  Se9  1  0.120  0.620  0.880  1.0
  Se  Se10  1  0.880  0.120  0.620  1.0
  Se  Se11  1  0.620  0.880  0.120  1.0
[/CIF]
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The crystal structure described by NiAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. Ni(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form NiAs3Se3 octahedra that share corners with twelve equivalent Ni(1)As3Se3 octahedra, corners with three equivalent Se(1)Ni3As tetrahedra, and corners with three equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles range from 63-64°. As(1) is bonded to three equivalent Ni(1) and one Se(1) atom to form AsNi3Se trigonal pyramids that share corners with three equivalent Ni(1)As3Se3 octahedra, corners with nine equivalent Se(1)Ni3As tetrahedra, and corners with six equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. Se(1) is bonded to three equivalent Ni(1) and one As(1) atom to form SeNi3As tetrahedra that share corners with three equivalent Ni(1)As3Se3 octahedra, corners with six equivalent Se(1)Ni3As tetrahedra, and corners with nine equivalent As(1)Ni3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. is represented by the CIF card [CIF]
data_NiAsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.840
_cell_length_b   5.840
_cell_length_c   5.840
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   199.180
_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  0.003  0.003  0.003  1.0
  Ni  Ni1  1  0.497  0.997  0.503  1.0
  Ni  Ni2  1  0.503  0.497  0.997  1.0
  Ni  Ni3  1  0.997  0.503  0.497  1.0
  As  As4  1  0.623  0.623  0.623  1.0
  As  As5  1  0.877  0.377  0.123  1.0
  As  As6  1  0.123  0.877  0.377  1.0
  As  As7  1  0.377  0.123  0.877  1.0
  Se  Se8  1  0.380  0.380  0.380  1.0
  Se  Se9  1  0.120  0.620  0.880  1.0
  Se  Se10  1  0.880  0.120  0.620  1.0
  Se  Se11  1  0.620  0.880  0.120  1.0
[/CIF]
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