The crystal structure described by Na2ZrSe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, 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(2)Se6 octahedra, corners with four equivalent Na(3)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with four equivalent Na(3)Se6 octahedra, and edges with six equivalent Zr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Na site, Na(2) 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 Zr(1)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with four equivalent Zr(1)Se6 octahedra, and edges with six equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Na site, Na(3) 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 Zr(1)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with three equivalent Na(2)Se6 octahedra, edges with three equivalent Na(3)Se6 octahedra, and edges with four equivalent Zr(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 9°. Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with two equivalent Na(2)Se6 octahedra, corners with four equivalent Na(3)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with three equivalent Na(1)Se6 octahedra, edges with three equivalent Zr(1)Se6 octahedra, and edges with four equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Zr(1) atoms to form a mixture of corner and edge-sharing SeNa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Se site, Se(2) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Zr(1) atoms to form a mixture of corner and edge-sharing SeNa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF file [CIF]
data_Na2ZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.956
_cell_length_b   6.956
_cell_length_c   7.236
_cell_angle_alpha   80.663
_cell_angle_beta   80.663
_cell_angle_gamma   120.069
_symmetry_Int_Tables_number   1
_cell_volume   286.574
_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  0.000  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.843  0.157  0.500  1.0
  Na  Na3  1  0.157  0.843  0.500  1.0
  Zr  Zr4  1  0.331  0.669  0.000  1.0
  Zr  Zr5  1  0.669  0.331  0.000  1.0
  Se  Se6  1  0.564  0.924  0.225  1.0
  Se  Se7  1  0.716  0.716  0.775  1.0
  Se  Se8  1  0.436  0.076  0.775  1.0
  Se  Se9  1  0.076  0.436  0.775  1.0
  Se  Se10  1  0.924  0.564  0.225  1.0
  Se  Se11  1  0.284  0.284  0.225  1.0
[/CIF]
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The crystal structure described by Na2ZrSe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, 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(2)Se6 octahedra, corners with four equivalent Na(3)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with four equivalent Na(3)Se6 octahedra, and edges with six equivalent Zr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second Na site, Na(2) 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 Zr(1)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with four equivalent Zr(1)Se6 octahedra, and edges with six equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Na site, Na(3) 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 Zr(1)Se6 octahedra, edges with two equivalent Na(1)Se6 octahedra, edges with three equivalent Na(2)Se6 octahedra, edges with three equivalent Na(3)Se6 octahedra, and edges with four equivalent Zr(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 9°. Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with two equivalent Na(2)Se6 octahedra, corners with four equivalent Na(3)Se6 octahedra, edges with two equivalent Na(2)Se6 octahedra, edges with three equivalent Na(1)Se6 octahedra, edges with three equivalent Zr(1)Se6 octahedra, and edges with four equivalent Na(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Zr(1) atoms to form a mixture of corner and edge-sharing SeNa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Se site, Se(2) is bonded to one Na(1), one Na(2), two equivalent Na(3), and two equivalent Zr(1) atoms to form a mixture of corner and edge-sharing SeNa4Zr2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF file [CIF]
data_Na2ZrSe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.956
_cell_length_b   6.956
_cell_length_c   7.236
_cell_angle_alpha   80.663
_cell_angle_beta   80.663
_cell_angle_gamma   120.069
_symmetry_Int_Tables_number   1
_cell_volume   286.574
_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  0.000  0.000  0.000  1.0
  Na  Na1  1  0.500  0.500  0.500  1.0
  Na  Na2  1  0.843  0.157  0.500  1.0
  Na  Na3  1  0.157  0.843  0.500  1.0
  Zr  Zr4  1  0.331  0.669  0.000  1.0
  Zr  Zr5  1  0.669  0.331  0.000  1.0
  Se  Se6  1  0.564  0.924  0.225  1.0
  Se  Se7  1  0.716  0.716  0.775  1.0
  Se  Se8  1  0.436  0.076  0.775  1.0
  Se  Se9  1  0.076  0.436  0.775  1.0
  Se  Se10  1  0.924  0.564  0.225  1.0
  Se  Se11  1  0.284  0.284  0.225  1.0
[/CIF]
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