The compound described by Zr2CoS4 crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted ZrS6 octahedra that share corners with five equivalent Co(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, edges with four equivalent Zr(2)S6 octahedra, and  an edgeedge with one Co(1)S4 tetrahedra. In the second Zr site, Zr(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted ZrS6 octahedra that share  a cornercorner with one Co(1)S4 tetrahedra, edges with two equivalent Zr(2)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and edges with two equivalent Co(1)S4 tetrahedra. Co(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form distorted CoS4 tetrahedra that share  a cornercorner with one Zr(2)S6 octahedra, corners with five equivalent Zr(1)S6 octahedra, corners with two equivalent Co(1)S4 tetrahedra,  an edgeedge with one Zr(1)S6 octahedra, and edges with two equivalent Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 20-58°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Zr(1) and two equivalent Zr(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(2), two equivalent Zr(1), and one Co(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Zr(2), and one Co(1) atom. In the fourth S site, S(4) is bonded to one Zr(2), two equivalent Zr(1), and two equivalent Co(1) atoms to form distorted edge-sharing SZr3Co2 square pyramids. is represented by the CIF card [CIF]
data_Zr2CoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.869
_cell_length_b   6.869
_cell_length_c   6.326
_cell_angle_alpha   63.037
_cell_angle_beta   63.037
_cell_angle_gamma   30.904
_symmetry_Int_Tables_number   1
_cell_volume   135.297
_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  0.501  0.501  0.492  1.0
  Zr  Zr1  1  0.002  0.002  0.005  1.0
  Co  Co2  1  0.677  0.677  0.997  1.0
  S  S3  1  0.373  0.373  0.291  1.0
  S  S4  1  0.874  0.874  0.786  1.0
  S  S5  1  0.627  0.627  0.703  1.0
  S  S6  1  0.135  0.135  0.202  1.0
[/CIF]
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The compound described by Zr2CoS4 crystallizes in the monoclinic Cm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted ZrS6 octahedra that share corners with five equivalent Co(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, edges with four equivalent Zr(2)S6 octahedra, and  an edgeedge with one Co(1)S4 tetrahedra. In the second Zr site, Zr(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted ZrS6 octahedra that share  a cornercorner with one Co(1)S4 tetrahedra, edges with two equivalent Zr(2)S6 octahedra, edges with four equivalent Zr(1)S6 octahedra, and edges with two equivalent Co(1)S4 tetrahedra. Co(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form distorted CoS4 tetrahedra that share  a cornercorner with one Zr(2)S6 octahedra, corners with five equivalent Zr(1)S6 octahedra, corners with two equivalent Co(1)S4 tetrahedra,  an edgeedge with one Zr(1)S6 octahedra, and edges with two equivalent Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 20-58°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Zr(1) and two equivalent Zr(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(2), two equivalent Zr(1), and one Co(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Zr(2), and one Co(1) atom. In the fourth S site, S(4) is bonded to one Zr(2), two equivalent Zr(1), and two equivalent Co(1) atoms to form distorted edge-sharing SZr3Co2 square pyramids. is represented by the CIF card [CIF]
data_Zr2CoS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.869
_cell_length_b   6.869
_cell_length_c   6.326
_cell_angle_alpha   63.037
_cell_angle_beta   63.037
_cell_angle_gamma   30.904
_symmetry_Int_Tables_number   1
_cell_volume   135.297
_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  0.501  0.501  0.492  1.0
  Zr  Zr1  1  0.002  0.002  0.005  1.0
  Co  Co2  1  0.677  0.677  0.997  1.0
  S  S3  1  0.373  0.373  0.291  1.0
  S  S4  1  0.874  0.874  0.786  1.0
  S  S5  1  0.627  0.627  0.703  1.0
  S  S6  1  0.135  0.135  0.202  1.0
[/CIF]
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