The material structure described by Zr2Se3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Zr site, Zr(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Zr site, Zr(3) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.533
_cell_length_b   6.533
_cell_length_c   6.664
_cell_angle_alpha   80.558
_cell_angle_beta   99.442
_cell_angle_gamma   59.977
_symmetry_Int_Tables_number   1
_cell_volume   232.659
_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
  Zr  Zr0  1  0.826  0.826  0.500  1.0
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.174  0.174  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.745  0.255  0.248  1.0
  Se  Se5  1  0.419  0.921  0.236  1.0
  Se  Se6  1  0.079  0.581  0.236  1.0
  Se  Se7  1  0.921  0.419  0.764  1.0
  Se  Se8  1  0.581  0.079  0.764  1.0
  Se  Se9  1  0.255  0.745  0.752  1.0
[/CIF]
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The material structure described by Zr2Se3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Zr site, Zr(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third Zr site, Zr(3) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Zr(2), one Zr(3), and two equivalent Zr(1) atoms. is represented by the CIF file [CIF]
data_Zr2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.533
_cell_length_b   6.533
_cell_length_c   6.664
_cell_angle_alpha   80.558
_cell_angle_beta   99.442
_cell_angle_gamma   59.977
_symmetry_Int_Tables_number   1
_cell_volume   232.659
_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
  Zr  Zr0  1  0.826  0.826  0.500  1.0
  Zr  Zr1  1  0.500  0.500  0.500  1.0
  Zr  Zr2  1  0.174  0.174  0.500  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
  Se  Se4  1  0.745  0.255  0.248  1.0
  Se  Se5  1  0.419  0.921  0.236  1.0
  Se  Se6  1  0.079  0.581  0.236  1.0
  Se  Se7  1  0.921  0.419  0.764  1.0
  Se  Se8  1  0.581  0.079  0.764  1.0
  Se  Se9  1  0.255  0.745  0.752  1.0
[/CIF]
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