The compound described by Dy2ZrS5 crystallizes in the orthorhombic Pnma space group. Dy(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 Dy(1) and two equivalent Zr(1) atoms to form distorted SDy2Zr2 tetrahedra that share corners with four equivalent S(3)Dy4Zr square pyramids, corners with six equivalent S(1)Dy2Zr2 tetrahedra, corners with two equivalent S(2)Dy4Zr trigonal bipyramids, corners with two equivalent S(4)Dy4Zr trigonal bipyramids,  an edgeedge with one S(3)Dy4Zr square pyramid,  an edgeedge with one S(1)Dy2Zr2 tetrahedra, edges with two equivalent S(2)Dy4Zr trigonal bipyramids, and edges with two equivalent S(4)Dy4Zr trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Dy(1) and one Zr(1) atom to form distorted SDy4Zr trigonal bipyramids that share corners with five equivalent S(3)Dy4Zr square pyramids, corners with four equivalent S(1)Dy2Zr2 tetrahedra,  a cornercorner with one S(4)Dy4Zr trigonal bipyramid, corners with four equivalent S(2)Dy4Zr trigonal bipyramids, edges with two equivalent S(3)Dy4Zr square pyramids, edges with four equivalent S(1)Dy2Zr2 tetrahedra, and edges with four equivalent S(4)Dy4Zr trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Dy(1) and one Zr(1) atom to form SDy4Zr square pyramids that share corners with eight equivalent S(1)Dy2Zr2 tetrahedra, corners with four equivalent S(4)Dy4Zr trigonal bipyramids, corners with five equivalent S(2)Dy4Zr trigonal bipyramids, edges with two equivalent S(3)Dy4Zr square pyramids, edges with two equivalent S(1)Dy2Zr2 tetrahedra,  an edgeedge with one S(4)Dy4Zr trigonal bipyramid, edges with two equivalent S(2)Dy4Zr trigonal bipyramids, and  a faceface with one S(4)Dy4Zr trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent Dy(1) and one Zr(1) atom to form distorted SDy4Zr trigonal bipyramids that share corners with four equivalent S(3)Dy4Zr square pyramids, corners with four equivalent S(1)Dy2Zr2 tetrahedra,  a cornercorner with one S(2)Dy4Zr trigonal bipyramid, corners with four equivalent S(4)Dy4Zr trigonal bipyramids,  an edgeedge with one S(3)Dy4Zr square pyramid, edges with four equivalent S(1)Dy2Zr2 tetrahedra, edges with four equivalent S(2)Dy4Zr trigonal bipyramids, and  a faceface with one S(3)Dy4Zr square pyramid. is represented by the CIF card [CIF]
data_Dy2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.252
_cell_length_b   7.741
_cell_length_c   11.564
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   649.167
_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
  Dy  Dy0  1  0.521  0.497  0.321  1.0
  Dy  Dy1  1  0.979  0.003  0.821  1.0
  Dy  Dy2  1  0.479  0.997  0.679  1.0
  Dy  Dy3  1  0.021  0.503  0.179  1.0
  Dy  Dy4  1  0.479  0.503  0.679  1.0
  Dy  Dy5  1  0.021  0.997  0.179  1.0
  Dy  Dy6  1  0.521  0.003  0.321  1.0
  Dy  Dy7  1  0.979  0.497  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  0.595  1.0
  S  S13  1  0.661  0.537  0.095  1.0
  S  S14  1  0.161  0.463  0.405  1.0
  S  S15  1  0.339  0.037  0.905  1.0
  S  S16  1  0.161  0.037  0.405  1.0
  S  S17  1  0.339  0.463  0.905  1.0
  S  S18  1  0.839  0.537  0.595  1.0
  S  S19  1  0.661  0.963  0.095  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  0.450  0.750  0.497  1.0
  S  S25  1  0.050  0.750  0.997  1.0
  S  S26  1  0.550  0.250  0.503  1.0
  S  S27  1  0.950  0.250  0.003  1.0
  S  S28  1  0.191  0.750  0.708  1.0
  S  S29  1  0.309  0.750  0.208  1.0
  S  S30  1  0.809  0.250  0.292  1.0
  S  S31  1  0.691  0.250  0.792  1.0
[/CIF]
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The compound described by Dy2ZrS5 crystallizes in the orthorhombic Pnma space group. Dy(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 Dy(1) and two equivalent Zr(1) atoms to form distorted SDy2Zr2 tetrahedra that share corners with four equivalent S(3)Dy4Zr square pyramids, corners with six equivalent S(1)Dy2Zr2 tetrahedra, corners with two equivalent S(2)Dy4Zr trigonal bipyramids, corners with two equivalent S(4)Dy4Zr trigonal bipyramids,  an edgeedge with one S(3)Dy4Zr square pyramid,  an edgeedge with one S(1)Dy2Zr2 tetrahedra, edges with two equivalent S(2)Dy4Zr trigonal bipyramids, and edges with two equivalent S(4)Dy4Zr trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Dy(1) and one Zr(1) atom to form distorted SDy4Zr trigonal bipyramids that share corners with five equivalent S(3)Dy4Zr square pyramids, corners with four equivalent S(1)Dy2Zr2 tetrahedra,  a cornercorner with one S(4)Dy4Zr trigonal bipyramid, corners with four equivalent S(2)Dy4Zr trigonal bipyramids, edges with two equivalent S(3)Dy4Zr square pyramids, edges with four equivalent S(1)Dy2Zr2 tetrahedra, and edges with four equivalent S(4)Dy4Zr trigonal bipyramids. In the third S site, S(3) is bonded to four equivalent Dy(1) and one Zr(1) atom to form SDy4Zr square pyramids that share corners with eight equivalent S(1)Dy2Zr2 tetrahedra, corners with four equivalent S(4)Dy4Zr trigonal bipyramids, corners with five equivalent S(2)Dy4Zr trigonal bipyramids, edges with two equivalent S(3)Dy4Zr square pyramids, edges with two equivalent S(1)Dy2Zr2 tetrahedra,  an edgeedge with one S(4)Dy4Zr trigonal bipyramid, edges with two equivalent S(2)Dy4Zr trigonal bipyramids, and  a faceface with one S(4)Dy4Zr trigonal bipyramid. In the fourth S site, S(4) is bonded to four equivalent Dy(1) and one Zr(1) atom to form distorted SDy4Zr trigonal bipyramids that share corners with four equivalent S(3)Dy4Zr square pyramids, corners with four equivalent S(1)Dy2Zr2 tetrahedra,  a cornercorner with one S(2)Dy4Zr trigonal bipyramid, corners with four equivalent S(4)Dy4Zr trigonal bipyramids,  an edgeedge with one S(3)Dy4Zr square pyramid, edges with four equivalent S(1)Dy2Zr2 tetrahedra, edges with four equivalent S(2)Dy4Zr trigonal bipyramids, and  a faceface with one S(3)Dy4Zr square pyramid. is represented by the CIF card [CIF]
data_Dy2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.252
_cell_length_b   7.741
_cell_length_c   11.564
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   649.167
_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
  Dy  Dy0  1  0.521  0.497  0.321  1.0
  Dy  Dy1  1  0.979  0.003  0.821  1.0
  Dy  Dy2  1  0.479  0.997  0.679  1.0
  Dy  Dy3  1  0.021  0.503  0.179  1.0
  Dy  Dy4  1  0.479  0.503  0.679  1.0
  Dy  Dy5  1  0.021  0.997  0.179  1.0
  Dy  Dy6  1  0.521  0.003  0.321  1.0
  Dy  Dy7  1  0.979  0.497  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  0.595  1.0
  S  S13  1  0.661  0.537  0.095  1.0
  S  S14  1  0.161  0.463  0.405  1.0
  S  S15  1  0.339  0.037  0.905  1.0
  S  S16  1  0.161  0.037  0.405  1.0
  S  S17  1  0.339  0.463  0.905  1.0
  S  S18  1  0.839  0.537  0.595  1.0
  S  S19  1  0.661  0.963  0.095  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  0.450  0.750  0.497  1.0
  S  S25  1  0.050  0.750  0.997  1.0
  S  S26  1  0.550  0.250  0.503  1.0
  S  S27  1  0.950  0.250  0.003  1.0
  S  S28  1  0.191  0.750  0.708  1.0
  S  S29  1  0.309  0.750  0.208  1.0
  S  S30  1  0.809  0.250  0.292  1.0
  S  S31  1  0.691  0.250  0.792  1.0
[/CIF]
.