The compound described by Y2ZrS5 crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Zr(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Y(1) and two equivalent Zr(1) atoms to form distorted SY2Zr2 tetrahedra that share corners with four equivalent S(3)Y4Zr square pyramids, corners with six equivalent S(1)Y2Zr2 tetrahedra, corners with two equivalent S(2)Y4Zr trigonal bipyramids, corners with two equivalent S(4)Y4Zr trigonal bipyramids,  an edgeedge with one S(3)Y4Zr square pyramid,  an edgeedge with one S(1)Y2Zr2 tetrahedra, edges with two equivalent S(2)Y4Zr trigonal bipyramids, and edges with two equivalent S(4)Y4Zr trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Y(1) and one Zr(1) atom to form distorted SY4Zr trigonal bipyramids that share corners with five equivalent S(3)Y4Zr square pyramids, corners with four equivalent S(1)Y2Zr2 tetrahedra,  a cornercorner with one S(4)Y4Zr trigonal bipyramid, corners with four equivalent S(2)Y4Zr trigonal bipyramids, edges with two equivalent S(3)Y4Zr square pyramids, edges with four equivalent S(1)Y2Zr2 tetrahedra, and edges with four equivalent S(4)Y4Zr trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Y(1) and one Zr(1) atom to form SY4Zr square pyramids that share corners with eight equivalent S(1)Y2Zr2 tetrahedra, corners with four equivalent S(4)Y4Zr trigonal bipyramids, corners with five equivalent S(2)Y4Zr trigonal bipyramids, edges with two equivalent S(3)Y4Zr square pyramids, edges with two equivalent S(1)Y2Zr2 tetrahedra,  an edgeedge with one S(4)Y4Zr trigonal bipyramid, edges with two equivalent S(2)Y4Zr trigonal bipyramids, and  a faceface with one S(4)Y4Zr trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent Y(1) and one Zr(1) atom to form distorted SY4Zr trigonal bipyramids that share corners with four equivalent S(3)Y4Zr square pyramids, corners with four equivalent S(1)Y2Zr2 tetrahedra,  a cornercorner with one S(2)Y4Zr trigonal bipyramid, corners with four equivalent S(4)Y4Zr trigonal bipyramids,  an edgeedge with one S(3)Y4Zr square pyramid, edges with four equivalent S(1)Y2Zr2 tetrahedra, edges with four equivalent S(2)Y4Zr trigonal bipyramids, and  a faceface with one S(3)Y4Zr square pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.263
_cell_length_b   7.756
_cell_length_c   11.585
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.633
_cell_formula_units_Z   4
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
  Y  Y0  1  0.521  0.498  0.321  1.0
  Y  Y1  1  0.979  0.002  0.821  1.0
  Y  Y2  1  0.479  0.998  0.679  1.0
  Y  Y3  1  0.021  0.502  0.179  1.0
  Y  Y4  1  0.479  0.502  0.679  1.0
  Y  Y5  1  0.021  0.998  0.179  1.0
  Y  Y6  1  0.521  0.002  0.321  1.0
  Y  Y7  1  0.979  0.498  0.821  1.0
  Zr  Zr8  1  0.078  0.750  0.494  1.0
  Zr  Zr9  1  0.422  0.750  0.994  1.0
  Zr  Zr10  1  0.922  0.250  0.506  1.0
  Zr  Zr11  1  0.578  0.250  0.006  1.0
  S  S12  1  0.839  0.963  0.594  1.0
  S  S13  1  0.661  0.537  0.094  1.0
  S  S14  1  0.161  0.463  0.406  1.0
  S  S15  1  0.339  0.037  0.906  1.0
  S  S16  1  0.161  0.037  0.406  1.0
  S  S17  1  0.339  0.463  0.906  1.0
  S  S18  1  0.839  0.537  0.594  1.0
  S  S19  1  0.661  0.963  0.094  1.0
  S  S20  1  0.832  0.750  0.318  1.0
  S  S21  1  0.668  0.750  0.818  1.0
  S  S22  1  0.168  0.250  0.682  1.0
  S  S23  1  0.332  0.250  0.182  1.0
  S  S24  1  0.449  0.750  0.497  1.0
  S  S25  1  0.051  0.750  0.997  1.0
  S  S26  1  0.551  0.250  0.503  1.0
  S  S27  1  0.949  0.250  0.003  1.0
  S  S28  1  0.190  0.750  0.708  1.0
  S  S29  1  0.310  0.750  0.208  1.0
  S  S30  1  0.810  0.250  0.292  1.0
  S  S31  1  0.690  0.250  0.792  1.0
[/CIF]
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The compound described by Y2ZrS5 crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Zr(1) is bonded to one S(2), one S(3), one S(4), and four equivalent S(1) atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Y(1) and two equivalent Zr(1) atoms to form distorted SY2Zr2 tetrahedra that share corners with four equivalent S(3)Y4Zr square pyramids, corners with six equivalent S(1)Y2Zr2 tetrahedra, corners with two equivalent S(2)Y4Zr trigonal bipyramids, corners with two equivalent S(4)Y4Zr trigonal bipyramids,  an edgeedge with one S(3)Y4Zr square pyramid,  an edgeedge with one S(1)Y2Zr2 tetrahedra, edges with two equivalent S(2)Y4Zr trigonal bipyramids, and edges with two equivalent S(4)Y4Zr trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Y(1) and one Zr(1) atom to form distorted SY4Zr trigonal bipyramids that share corners with five equivalent S(3)Y4Zr square pyramids, corners with four equivalent S(1)Y2Zr2 tetrahedra,  a cornercorner with one S(4)Y4Zr trigonal bipyramid, corners with four equivalent S(2)Y4Zr trigonal bipyramids, edges with two equivalent S(3)Y4Zr square pyramids, edges with four equivalent S(1)Y2Zr2 tetrahedra, and edges with four equivalent S(4)Y4Zr trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Y(1) and one Zr(1) atom to form SY4Zr square pyramids that share corners with eight equivalent S(1)Y2Zr2 tetrahedra, corners with four equivalent S(4)Y4Zr trigonal bipyramids, corners with five equivalent S(2)Y4Zr trigonal bipyramids, edges with two equivalent S(3)Y4Zr square pyramids, edges with two equivalent S(1)Y2Zr2 tetrahedra,  an edgeedge with one S(4)Y4Zr trigonal bipyramid, edges with two equivalent S(2)Y4Zr trigonal bipyramids, and  a faceface with one S(4)Y4Zr trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent Y(1) and one Zr(1) atom to form distorted SY4Zr trigonal bipyramids that share corners with four equivalent S(3)Y4Zr square pyramids, corners with four equivalent S(1)Y2Zr2 tetrahedra,  a cornercorner with one S(2)Y4Zr trigonal bipyramid, corners with four equivalent S(4)Y4Zr trigonal bipyramids,  an edgeedge with one S(3)Y4Zr square pyramid, edges with four equivalent S(1)Y2Zr2 tetrahedra, edges with four equivalent S(2)Y4Zr trigonal bipyramids, and  a faceface with one S(3)Y4Zr square pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.263
_cell_length_b   7.756
_cell_length_c   11.585
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.633
_cell_formula_units_Z   4
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
  Y  Y0  1  0.521  0.498  0.321  1.0
  Y  Y1  1  0.979  0.002  0.821  1.0
  Y  Y2  1  0.479  0.998  0.679  1.0
  Y  Y3  1  0.021  0.502  0.179  1.0
  Y  Y4  1  0.479  0.502  0.679  1.0
  Y  Y5  1  0.021  0.998  0.179  1.0
  Y  Y6  1  0.521  0.002  0.321  1.0
  Y  Y7  1  0.979  0.498  0.821  1.0
  Zr  Zr8  1  0.078  0.750  0.494  1.0
  Zr  Zr9  1  0.422  0.750  0.994  1.0
  Zr  Zr10  1  0.922  0.250  0.506  1.0
  Zr  Zr11  1  0.578  0.250  0.006  1.0
  S  S12  1  0.839  0.963  0.594  1.0
  S  S13  1  0.661  0.537  0.094  1.0
  S  S14  1  0.161  0.463  0.406  1.0
  S  S15  1  0.339  0.037  0.906  1.0
  S  S16  1  0.161  0.037  0.406  1.0
  S  S17  1  0.339  0.463  0.906  1.0
  S  S18  1  0.839  0.537  0.594  1.0
  S  S19  1  0.661  0.963  0.094  1.0
  S  S20  1  0.832  0.750  0.318  1.0
  S  S21  1  0.668  0.750  0.818  1.0
  S  S22  1  0.168  0.250  0.682  1.0
  S  S23  1  0.332  0.250  0.182  1.0
  S  S24  1  0.449  0.750  0.497  1.0
  S  S25  1  0.051  0.750  0.997  1.0
  S  S26  1  0.551  0.250  0.503  1.0
  S  S27  1  0.949  0.250  0.003  1.0
  S  S28  1  0.190  0.750  0.708  1.0
  S  S29  1  0.310  0.750  0.208  1.0
  S  S30  1  0.810  0.250  0.292  1.0
  S  S31  1  0.690  0.250  0.792  1.0
[/CIF]
.