The material structure described by Zr3S4 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 S(1) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Zr site, Zr(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form edge-sharing ZrS6 octahedra. There are two inequivalent S sites. In the first S site, S(2) is bonded to one Zr(2) and four equivalent Zr(1) atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the second S site, S(1) 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 file [CIF]
data_Zr3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.286
_cell_length_b   6.286
_cell_length_c   3.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.503
_symmetry_Int_Tables_number   1
_cell_volume   137.649
_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  0.500  0.000  0.500  1.0
  Zr  Zr1  1  0.000  0.500  0.500  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.253  0.253  0.500  1.0
  S  S4  1  0.747  0.747  0.500  1.0
  S  S5  1  0.740  0.260  0.000  1.0
  S  S6  1  0.260  0.740  0.000  1.0
[/CIF]
.
The material structure described by Zr3S4 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 S(1) and four equivalent S(2) atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Zr site, Zr(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form edge-sharing ZrS6 octahedra. There are two inequivalent S sites. In the first S site, S(2) is bonded to one Zr(2) and four equivalent Zr(1) atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the second S site, S(1) 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 file [CIF]
data_Zr3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.286
_cell_length_b   6.286
_cell_length_c   3.673
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.503
_symmetry_Int_Tables_number   1
_cell_volume   137.649
_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  0.500  0.000  0.500  1.0
  Zr  Zr1  1  0.000  0.500  0.500  1.0
  Zr  Zr2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.253  0.253  0.500  1.0
  S  S4  1  0.747  0.747  0.500  1.0
  S  S5  1  0.740  0.260  0.000  1.0
  S  S6  1  0.260  0.740  0.000  1.0
[/CIF]
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