The material described by NaDySe2 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 Dy(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Dy(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. Dy(1) is bonded to six equivalent Se(1) atoms to form DySe6 octahedra that share corners with six equivalent Na(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Dy(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. Se(1) is bonded to three equivalent Na(1) and three equivalent Dy(1) atoms to form a mixture of corner and edge-sharing SeNa3Dy3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaDySe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.117
_cell_length_b   4.117
_cell_length_c   7.313
_cell_angle_alpha   73.653
_cell_angle_beta   73.653
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   101.503
_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  0.500  0.500  0.500  1.0
  Dy  Dy1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.744  0.744  0.768  1.0
  Se  Se3  1  0.256  0.256  0.232  1.0
[/CIF]
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The material described by NaDySe2 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 Dy(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Dy(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. Dy(1) is bonded to six equivalent Se(1) atoms to form DySe6 octahedra that share corners with six equivalent Na(1)Se6 octahedra, edges with six equivalent Na(1)Se6 octahedra, and edges with six equivalent Dy(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 4°. Se(1) is bonded to three equivalent Na(1) and three equivalent Dy(1) atoms to form a mixture of corner and edge-sharing SeNa3Dy3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaDySe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.117
_cell_length_b   4.117
_cell_length_c   7.313
_cell_angle_alpha   73.653
_cell_angle_beta   73.653
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   101.503
_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  0.500  0.500  0.500  1.0
  Dy  Dy1  1  0.000  0.000  0.000  1.0
  Se  Se2  1  0.744  0.744  0.768  1.0
  Se  Se3  1  0.256  0.256  0.232  1.0
[/CIF]
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