The material described by NaYSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent Se(1) atoms to form NaSe6 octahedra that share corners with six equivalent Y(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Y(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. Y(1) is bonded to six equivalent Se(1) atoms to form YSe6 octahedra that share corners with six equivalent Na(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Y(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. Se(1) is bonded to three equivalent Na(1) and three equivalent Y(1) atoms to form a mixture of edge and corner-sharing SeNa3Y3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaYSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.124
_cell_length_b   4.124
_cell_length_c   7.320
_cell_angle_alpha   73.640
_cell_angle_beta   73.640
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   101.941
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Y  Y1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.756  0.756  0.732  1.0
  Se  Se3  1  0.244  0.244  0.268  1.0
[/CIF]
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The material described by NaYSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to six equivalent Se(1) atoms to form NaSe6 octahedra that share corners with six equivalent Y(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Y(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. Y(1) is bonded to six equivalent Se(1) atoms to form YSe6 octahedra that share corners with six equivalent Na(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Y(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. Se(1) is bonded to three equivalent Na(1) and three equivalent Y(1) atoms to form a mixture of edge and corner-sharing SeNa3Y3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaYSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.124
_cell_length_b   4.124
_cell_length_c   7.320
_cell_angle_alpha   73.640
_cell_angle_beta   73.640
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   101.941
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Y  Y1  1  0.500  0.500  0.500  1.0
  Se  Se2  1  0.756  0.756  0.732  1.0
  Se  Se3  1  0.244  0.244  0.268  1.0
[/CIF]
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