The material structure described by Er2ZrS5 crystallizes in the orthorhombic Pnma space group. Er(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 Er(1) and two equivalent Zr(1) atoms to form distorted SEr2Zr2 tetrahedra that share corners with two equivalent S(4)Er4Zr square pyramids, corners with four equivalent S(3)Er4Zr square pyramids, corners with six equivalent S(1)Er2Zr2 tetrahedra, corners with two equivalent S(2)Er4Zr trigonal bipyramids,  an edgeedge with one S(3)Er4Zr square pyramid, edges with two equivalent S(4)Er4Zr square pyramids,  an edgeedge with one S(1)Er2Zr2 tetrahedra, and edges with two equivalent S(2)Er4Zr trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Er(1) and one Zr(1) atom to form distorted SEr4Zr trigonal bipyramids that share  a cornercorner with one S(4)Er4Zr square pyramid, corners with five equivalent S(3)Er4Zr square pyramids, corners with four equivalent S(1)Er2Zr2 tetrahedra, corners with four equivalent S(2)Er4Zr trigonal bipyramids, edges with two equivalent S(3)Er4Zr square pyramids, edges with four equivalent S(4)Er4Zr square pyramids, and edges with four equivalent S(1)Er2Zr2 tetrahedra. In the third S site, S(3) is bonded to four equivalent Er(1) and one Zr(1) atom to form SEr4Zr square pyramids that share corners with four equivalent S(4)Er4Zr square pyramids, corners with eight equivalent S(1)Er2Zr2 tetrahedra, corners with five equivalent S(2)Er4Zr trigonal bipyramids,  an edgeedge with one S(4)Er4Zr square pyramid, edges with two equivalent S(3)Er4Zr square pyramids, edges with two equivalent S(1)Er2Zr2 tetrahedra, edges with two equivalent S(2)Er4Zr trigonal bipyramids, and  a faceface with one S(4)Er4Zr square pyramid. In the fourth S site, S(4) is bonded to four equivalent Er(1) and one Zr(1) atom to form distorted SEr4Zr square pyramids that share corners with four equivalent S(3)Er4Zr square pyramids, corners with four equivalent S(4)Er4Zr square pyramids, corners with four equivalent S(1)Er2Zr2 tetrahedra,  a cornercorner with one S(2)Er4Zr trigonal bipyramid,  an edgeedge with one S(3)Er4Zr square pyramid, edges with four equivalent S(1)Er2Zr2 tetrahedra, edges with four equivalent S(2)Er4Zr trigonal bipyramids, and  a faceface with one S(3)Er4Zr square pyramid. is represented by the CIF card [CIF]
data_Er2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.215
_cell_length_b   7.672
_cell_length_c   11.549
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   639.291
_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
  Er  Er0  1  0.517  0.497  0.320  1.0
  Er  Er1  1  0.983  0.003  0.820  1.0
  Er  Er2  1  0.483  0.997  0.680  1.0
  Er  Er3  1  0.017  0.503  0.180  1.0
  Er  Er4  1  0.483  0.503  0.680  1.0
  Er  Er5  1  0.017  0.997  0.180  1.0
  Er  Er6  1  0.517  0.003  0.320  1.0
  Er  Er7  1  0.983  0.497  0.820  1.0
  Zr  Zr8  1  0.078  0.750  0.495  1.0
  Zr  Zr9  1  0.422  0.750  0.995  1.0
  Zr  Zr10  1  0.922  0.250  0.505  1.0
  Zr  Zr11  1  0.578  0.250  0.005  1.0
  S  S12  1  0.841  0.963  0.597  1.0
  S  S13  1  0.659  0.537  0.097  1.0
  S  S14  1  0.159  0.463  0.403  1.0
  S  S15  1  0.341  0.037  0.903  1.0
  S  S16  1  0.159  0.037  0.403  1.0
  S  S17  1  0.341  0.463  0.903  1.0
  S  S18  1  0.841  0.537  0.597  1.0
  S  S19  1  0.659  0.963  0.097  1.0
  S  S20  1  0.828  0.750  0.319  1.0
  S  S21  1  0.672  0.750  0.819  1.0
  S  S22  1  0.172  0.250  0.681  1.0
  S  S23  1  0.328  0.250  0.181  1.0
  S  S24  1  0.450  0.750  0.498  1.0
  S  S25  1  0.050  0.750  0.998  1.0
  S  S26  1  0.550  0.250  0.502  1.0
  S  S27  1  0.950  0.250  0.002  1.0
  S  S28  1  0.194  0.750  0.709  1.0
  S  S29  1  0.306  0.750  0.209  1.0
  S  S30  1  0.806  0.250  0.291  1.0
  S  S31  1  0.694  0.250  0.791  1.0
[/CIF]
.
The material structure described by Er2ZrS5 crystallizes in the orthorhombic Pnma space group. Er(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 Er(1) and two equivalent Zr(1) atoms to form distorted SEr2Zr2 tetrahedra that share corners with two equivalent S(4)Er4Zr square pyramids, corners with four equivalent S(3)Er4Zr square pyramids, corners with six equivalent S(1)Er2Zr2 tetrahedra, corners with two equivalent S(2)Er4Zr trigonal bipyramids,  an edgeedge with one S(3)Er4Zr square pyramid, edges with two equivalent S(4)Er4Zr square pyramids,  an edgeedge with one S(1)Er2Zr2 tetrahedra, and edges with two equivalent S(2)Er4Zr trigonal bipyramids. In the second S site, S(2) is bonded to four equivalent Er(1) and one Zr(1) atom to form distorted SEr4Zr trigonal bipyramids that share  a cornercorner with one S(4)Er4Zr square pyramid, corners with five equivalent S(3)Er4Zr square pyramids, corners with four equivalent S(1)Er2Zr2 tetrahedra, corners with four equivalent S(2)Er4Zr trigonal bipyramids, edges with two equivalent S(3)Er4Zr square pyramids, edges with four equivalent S(4)Er4Zr square pyramids, and edges with four equivalent S(1)Er2Zr2 tetrahedra. In the third S site, S(3) is bonded to four equivalent Er(1) and one Zr(1) atom to form SEr4Zr square pyramids that share corners with four equivalent S(4)Er4Zr square pyramids, corners with eight equivalent S(1)Er2Zr2 tetrahedra, corners with five equivalent S(2)Er4Zr trigonal bipyramids,  an edgeedge with one S(4)Er4Zr square pyramid, edges with two equivalent S(3)Er4Zr square pyramids, edges with two equivalent S(1)Er2Zr2 tetrahedra, edges with two equivalent S(2)Er4Zr trigonal bipyramids, and  a faceface with one S(4)Er4Zr square pyramid. In the fourth S site, S(4) is bonded to four equivalent Er(1) and one Zr(1) atom to form distorted SEr4Zr square pyramids that share corners with four equivalent S(3)Er4Zr square pyramids, corners with four equivalent S(4)Er4Zr square pyramids, corners with four equivalent S(1)Er2Zr2 tetrahedra,  a cornercorner with one S(2)Er4Zr trigonal bipyramid,  an edgeedge with one S(3)Er4Zr square pyramid, edges with four equivalent S(1)Er2Zr2 tetrahedra, edges with four equivalent S(2)Er4Zr trigonal bipyramids, and  a faceface with one S(3)Er4Zr square pyramid. is represented by the CIF card [CIF]
data_Er2ZrS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.215
_cell_length_b   7.672
_cell_length_c   11.549
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   639.291
_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
  Er  Er0  1  0.517  0.497  0.320  1.0
  Er  Er1  1  0.983  0.003  0.820  1.0
  Er  Er2  1  0.483  0.997  0.680  1.0
  Er  Er3  1  0.017  0.503  0.180  1.0
  Er  Er4  1  0.483  0.503  0.680  1.0
  Er  Er5  1  0.017  0.997  0.180  1.0
  Er  Er6  1  0.517  0.003  0.320  1.0
  Er  Er7  1  0.983  0.497  0.820  1.0
  Zr  Zr8  1  0.078  0.750  0.495  1.0
  Zr  Zr9  1  0.422  0.750  0.995  1.0
  Zr  Zr10  1  0.922  0.250  0.505  1.0
  Zr  Zr11  1  0.578  0.250  0.005  1.0
  S  S12  1  0.841  0.963  0.597  1.0
  S  S13  1  0.659  0.537  0.097  1.0
  S  S14  1  0.159  0.463  0.403  1.0
  S  S15  1  0.341  0.037  0.903  1.0
  S  S16  1  0.159  0.037  0.403  1.0
  S  S17  1  0.341  0.463  0.903  1.0
  S  S18  1  0.841  0.537  0.597  1.0
  S  S19  1  0.659  0.963  0.097  1.0
  S  S20  1  0.828  0.750  0.319  1.0
  S  S21  1  0.672  0.750  0.819  1.0
  S  S22  1  0.172  0.250  0.681  1.0
  S  S23  1  0.328  0.250  0.181  1.0
  S  S24  1  0.450  0.750  0.498  1.0
  S  S25  1  0.050  0.750  0.998  1.0
  S  S26  1  0.550  0.250  0.502  1.0
  S  S27  1  0.950  0.250  0.002  1.0
  S  S28  1  0.194  0.750  0.709  1.0
  S  S29  1  0.306  0.750  0.209  1.0
  S  S30  1  0.806  0.250  0.291  1.0
  S  S31  1  0.694  0.250  0.791  1.0
[/CIF]
.