The compound described by NaNd2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. Na(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form NaSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with four equivalent Nd(1)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, and edges with ten equivalent Nd(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Nd(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form NdSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with four equivalent Nd(1)Se6 octahedra, edges with five equivalent Na(1)Se6 octahedra, and edges with seven equivalent Nd(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Na(1) and four equivalent Nd(1) atoms to form a mixture of corner and edge-sharing SeNa2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(2) is bonded to two equivalent Na(1) and four equivalent Nd(1) atoms to form a mixture of corner and edge-sharing SeNa2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_NaNd2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.341
_cell_length_b   7.341
_cell_length_c   7.341
_cell_angle_alpha   146.698
_cell_angle_beta   132.133
_cell_angle_gamma   59.560
_symmetry_Int_Tables_number   1
_cell_volume   159.647
_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
  Nd  Nd1  1  0.664  0.664  0.000  1.0
  Nd  Nd2  1  0.336  0.336  0.000  1.0
  Se  Se3  1  0.833  0.333  0.500  1.0
  Se  Se4  1  0.500  0.000  0.500  1.0
  Se  Se5  1  0.167  0.667  0.500  1.0
[/CIF]
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The compound described by NaNd2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. Na(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form NaSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with four equivalent Nd(1)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, and edges with ten equivalent Nd(1)Se6 octahedra. The corner-sharing octahedra are not tilted. Nd(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form NdSe6 octahedra that share corners with two equivalent Na(1)Se6 octahedra, corners with four equivalent Nd(1)Se6 octahedra, edges with five equivalent Na(1)Se6 octahedra, and edges with seven equivalent Nd(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent Na(1) and four equivalent Nd(1) atoms to form a mixture of corner and edge-sharing SeNa2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Se site, Se(2) is bonded to two equivalent Na(1) and four equivalent Nd(1) atoms to form a mixture of corner and edge-sharing SeNa2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_NaNd2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.341
_cell_length_b   7.341
_cell_length_c   7.341
_cell_angle_alpha   146.698
_cell_angle_beta   132.133
_cell_angle_gamma   59.560
_symmetry_Int_Tables_number   1
_cell_volume   159.647
_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
  Nd  Nd1  1  0.664  0.664  0.000  1.0
  Nd  Nd2  1  0.336  0.336  0.000  1.0
  Se  Se3  1  0.833  0.333  0.500  1.0
  Se  Se4  1  0.500  0.000  0.500  1.0
  Se  Se5  1  0.167  0.667  0.500  1.0
[/CIF]
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