The material described by Er2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form ErS6 octahedra that share corners with four equivalent Er(1)S6 octahedra, corners with four equivalent Er(2)S6 octahedra, corners with four equivalent Zn(1)S4 tetrahedra, edges with two equivalent Er(2)S6 octahedra, and  an edgeedge with one Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Er site, Er(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ErS6 octahedra that share corners with four equivalent Er(1)S6 octahedra, corners with two equivalent Zn(1)S4 tetrahedra, edges with two equivalent Er(1)S6 octahedra, edges with two equivalent Er(2)S6 octahedra, and edges with two equivalent Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-56°. Zn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with two equivalent Er(2)S6 octahedra, corners with four equivalent Er(1)S6 octahedra,  an edgeedge with one Er(1)S6 octahedra, and edges with two equivalent Er(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Er(1), two equivalent Er(2), and one Zn(1) atom to form distorted corner-sharing SEr3Zn trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Er(1), two equivalent Er(2), and one Zn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Er(2), two equivalent Er(1), and one Zn(1) atom. is represented by the CIF card [CIF]
data_Er2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.269
_cell_length_b   7.784
_cell_length_c   13.363
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.059
_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  0.496  0.750  0.234  1.0
  Er  Er1  1  0.004  0.750  0.734  1.0
  Er  Er2  1  0.504  0.250  0.766  1.0
  Er  Er3  1  0.996  0.250  0.266  1.0
  Er  Er4  1  0.000  0.500  0.000  1.0
  Er  Er5  1  0.500  0.000  0.500  1.0
  Er  Er6  1  0.000  0.000  0.000  1.0
  Er  Er7  1  0.500  0.500  0.500  1.0
  Zn  Zn8  1  0.911  0.750  0.408  1.0
  Zn  Zn9  1  0.589  0.750  0.908  1.0
  Zn  Zn10  1  0.089  0.250  0.592  1.0
  Zn  Zn11  1  0.411  0.250  0.092  1.0
  S  S12  1  0.275  0.750  0.410  1.0
  S  S13  1  0.225  0.750  0.910  1.0
  S  S14  1  0.725  0.250  0.590  1.0
  S  S15  1  0.775  0.250  0.090  1.0
  S  S16  1  0.757  0.750  0.570  1.0
  S  S17  1  0.743  0.750  0.070  1.0
  S  S18  1  0.243  0.250  0.430  1.0
  S  S19  1  0.257  0.250  0.930  1.0
  S  S20  1  0.744  0.513  0.332  1.0
  S  S21  1  0.756  0.987  0.832  1.0
  S  S22  1  0.256  0.013  0.668  1.0
  S  S23  1  0.244  0.487  0.168  1.0
  S  S24  1  0.256  0.487  0.668  1.0
  S  S25  1  0.244  0.013  0.168  1.0
  S  S26  1  0.744  0.987  0.332  1.0
  S  S27  1  0.756  0.513  0.832  1.0
[/CIF]
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The material described by Er2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Er sites. In the first Er site, Er(1) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form ErS6 octahedra that share corners with four equivalent Er(1)S6 octahedra, corners with four equivalent Er(2)S6 octahedra, corners with four equivalent Zn(1)S4 tetrahedra, edges with two equivalent Er(2)S6 octahedra, and  an edgeedge with one Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-56°. In the second Er site, Er(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form ErS6 octahedra that share corners with four equivalent Er(1)S6 octahedra, corners with two equivalent Zn(1)S4 tetrahedra, edges with two equivalent Er(1)S6 octahedra, edges with two equivalent Er(2)S6 octahedra, and edges with two equivalent Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-56°. Zn(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form ZnS4 tetrahedra that share corners with two equivalent Er(2)S6 octahedra, corners with four equivalent Er(1)S6 octahedra,  an edgeedge with one Er(1)S6 octahedra, and edges with two equivalent Er(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Er(1), two equivalent Er(2), and one Zn(1) atom to form distorted corner-sharing SEr3Zn trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Er(1), two equivalent Er(2), and one Zn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Er(2), two equivalent Er(1), and one Zn(1) atom. is represented by the CIF card [CIF]
data_Er2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.269
_cell_length_b   7.784
_cell_length_c   13.363
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   652.059
_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  0.496  0.750  0.234  1.0
  Er  Er1  1  0.004  0.750  0.734  1.0
  Er  Er2  1  0.504  0.250  0.766  1.0
  Er  Er3  1  0.996  0.250  0.266  1.0
  Er  Er4  1  0.000  0.500  0.000  1.0
  Er  Er5  1  0.500  0.000  0.500  1.0
  Er  Er6  1  0.000  0.000  0.000  1.0
  Er  Er7  1  0.500  0.500  0.500  1.0
  Zn  Zn8  1  0.911  0.750  0.408  1.0
  Zn  Zn9  1  0.589  0.750  0.908  1.0
  Zn  Zn10  1  0.089  0.250  0.592  1.0
  Zn  Zn11  1  0.411  0.250  0.092  1.0
  S  S12  1  0.275  0.750  0.410  1.0
  S  S13  1  0.225  0.750  0.910  1.0
  S  S14  1  0.725  0.250  0.590  1.0
  S  S15  1  0.775  0.250  0.090  1.0
  S  S16  1  0.757  0.750  0.570  1.0
  S  S17  1  0.743  0.750  0.070  1.0
  S  S18  1  0.243  0.250  0.430  1.0
  S  S19  1  0.257  0.250  0.930  1.0
  S  S20  1  0.744  0.513  0.332  1.0
  S  S21  1  0.756  0.987  0.832  1.0
  S  S22  1  0.256  0.013  0.668  1.0
  S  S23  1  0.244  0.487  0.168  1.0
  S  S24  1  0.256  0.487  0.668  1.0
  S  S25  1  0.244  0.013  0.168  1.0
  S  S26  1  0.744  0.987  0.332  1.0
  S  S27  1  0.756  0.513  0.832  1.0
[/CIF]
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