The crystal structure described by NaSbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Na(1) is bonded to six Se(1,1,1) atoms to form NaSe6 octahedra that share corners with two equivalent Sb(1)Se6 octahedra, corners with four equivalent Na(1)Se6 octahedra, edges with four equivalent Na(1)Se6 octahedra, and edges with eight equivalent Sb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Sb(1) is bonded to six Se(1,1,1) atoms to form SbSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with four equivalent Sb(1)Se6 octahedra, edges with four equivalent Sb(1)Se6 octahedra, and edges with eight equivalent Na(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Na(1) and three equivalent Sb(1) atoms to form a mixture of corner and edge-sharing SeNa3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Se site, Se(1) is bonded to three equivalent Na(1) and three equivalent Sb(1) atoms to form a mixture of corner and edge-sharing SeNa3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third Se site, Se(1) is bonded to three equivalent Na(1) and three equivalent Sb(1) atoms to form a mixture of corner and edge-sharing SeNa3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF card [CIF]
data_NaSbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.300
_cell_length_b   7.300
_cell_length_c   7.300
_cell_angle_alpha   132.935
_cell_angle_beta   132.935
_cell_angle_gamma   68.756
_symmetry_Int_Tables_number   1
_cell_volume   204.708
_cell_formula_units_Z   2
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  0.250  0.750  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Sb  Sb2  1  0.000  0.000  0.000  1.0
  Sb  Sb3  1  0.750  0.250  0.500  1.0
  Se  Se4  1  0.511  0.011  0.500  1.0
  Se  Se5  1  0.989  0.489  0.500  1.0
  Se  Se6  1  0.761  0.761  0.000  1.0
  Se  Se7  1  0.239  0.239  0.000  1.0
[/CIF]
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The crystal structure described by NaSbSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Na(1) is bonded to six Se(1,1,1) atoms to form NaSe6 octahedra that share corners with two equivalent Sb(1)Se6 octahedra, corners with four equivalent Na(1)Se6 octahedra, edges with four equivalent Na(1)Se6 octahedra, and edges with eight equivalent Sb(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. Sb(1) is bonded to six Se(1,1,1) atoms to form SbSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with four equivalent Sb(1)Se6 octahedra, edges with four equivalent Sb(1)Se6 octahedra, and edges with eight equivalent Na(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded to three equivalent Na(1) and three equivalent Sb(1) atoms to form a mixture of corner and edge-sharing SeNa3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Se site, Se(1) is bonded to three equivalent Na(1) and three equivalent Sb(1) atoms to form a mixture of corner and edge-sharing SeNa3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the third Se site, Se(1) is bonded to three equivalent Na(1) and three equivalent Sb(1) atoms to form a mixture of corner and edge-sharing SeNa3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF card [CIF]
data_NaSbSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.300
_cell_length_b   7.300
_cell_length_c   7.300
_cell_angle_alpha   132.935
_cell_angle_beta   132.935
_cell_angle_gamma   68.756
_symmetry_Int_Tables_number   1
_cell_volume   204.708
_cell_formula_units_Z   2
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  0.250  0.750  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Sb  Sb2  1  0.000  0.000  0.000  1.0
  Sb  Sb3  1  0.750  0.250  0.500  1.0
  Se  Se4  1  0.511  0.011  0.500  1.0
  Se  Se5  1  0.989  0.489  0.500  1.0
  Se  Se6  1  0.761  0.761  0.000  1.0
  Se  Se7  1  0.239  0.239  0.000  1.0
[/CIF]
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