The compound described by Zr3Se4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Zr site, Zr(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form edge-sharing ZrSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Zr(2) and four equivalent Zr(1) atoms to form a mixture of corner and edge-sharing SeZr5 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.651
_cell_length_b   6.651
_cell_length_c   3.765
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.267
_symmetry_Int_Tables_number   1
_cell_volume   159.027
_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
  Zr  Zr0  1  0.000  0.500  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  Zr  Zr2  1  0.500  0.000  0.000  1.0
  Se  Se3  1  0.736  0.264  0.500  1.0
  Se  Se4  1  0.742  0.742  0.000  1.0
  Se  Se5  1  0.264  0.736  0.500  1.0
  Se  Se6  1  0.258  0.258  0.000  1.0
[/CIF]
.
The compound described by Zr3Se4 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of corner and edge-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Zr site, Zr(2) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form edge-sharing ZrSe6 octahedra. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Zr(2) and four equivalent Zr(1) atoms to form a mixture of corner and edge-sharing SeZr5 square pyramids. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1) and two equivalent Zr(2) atoms. is represented by the CIF card [CIF]
data_Zr3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.651
_cell_length_b   6.651
_cell_length_c   3.765
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   107.267
_symmetry_Int_Tables_number   1
_cell_volume   159.027
_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
  Zr  Zr0  1  0.000  0.500  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  Zr  Zr2  1  0.500  0.000  0.000  1.0
  Se  Se3  1  0.736  0.264  0.500  1.0
  Se  Se4  1  0.742  0.742  0.000  1.0
  Se  Se5  1  0.264  0.736  0.500  1.0
  Se  Se6  1  0.258  0.258  0.000  1.0
[/CIF]
.