The material described by Yb2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form YbS6 octahedra that share corners with four equivalent Yb(2)S6 octahedra, corners with two equivalent Zn(1)S4 tetrahedra, edges with two equivalent Yb(1)S6 octahedra, edges with two equivalent Yb(2)S6 octahedra, and edges with two equivalent Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the second Yb site, Yb(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form YbS6 octahedra that share corners with four equivalent Yb(1)S6 octahedra, corners with four equivalent Yb(2)S6 octahedra, corners with four equivalent Zn(1)S4 tetrahedra, edges with two equivalent Yb(1)S6 octahedra, and  an edgeedge with one Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. 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 Yb(1)S6 octahedra, corners with four equivalent Yb(2)S6 octahedra,  an edgeedge with one Yb(2)S6 octahedra, and edges with two equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2), two equivalent Yb(1), and one Zn(1) atom to form distorted corner-sharing SYb3Zn trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Yb(2), two equivalent Yb(1), and one Zn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Yb(1), two equivalent Yb(2), and one Zn(1) atom. is represented by the CIF file [CIF]
data_Yb2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.298
_cell_length_b   8.066
_cell_length_c   13.774
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.770
_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
  Yb  Yb0  1  0.000  0.500  0.000  1.0
  Yb  Yb1  1  0.500  0.000  0.500  1.0
  Yb  Yb2  1  0.000  0.000  0.000  1.0
  Yb  Yb3  1  0.500  0.500  0.500  1.0
  Yb  Yb4  1  0.006  0.750  0.267  1.0
  Yb  Yb5  1  0.494  0.750  0.767  1.0
  Yb  Yb6  1  0.994  0.250  0.733  1.0
  Yb  Yb7  1  0.506  0.250  0.233  1.0
  Zn  Zn8  1  0.597  0.750  0.093  1.0
  Zn  Zn9  1  0.903  0.750  0.593  1.0
  Zn  Zn10  1  0.403  0.250  0.907  1.0
  Zn  Zn11  1  0.097  0.250  0.407  1.0
  S  S12  1  0.235  0.750  0.092  1.0
  S  S13  1  0.265  0.750  0.592  1.0
  S  S14  1  0.765  0.250  0.908  1.0
  S  S15  1  0.735  0.250  0.408  1.0
  S  S16  1  0.760  0.750  0.434  1.0
  S  S17  1  0.740  0.750  0.934  1.0
  S  S18  1  0.240  0.250  0.566  1.0
  S  S19  1  0.260  0.250  0.066  1.0
  S  S20  1  0.750  0.519  0.167  1.0
  S  S21  1  0.750  0.981  0.667  1.0
  S  S22  1  0.250  0.019  0.833  1.0
  S  S23  1  0.250  0.481  0.333  1.0
  S  S24  1  0.250  0.481  0.833  1.0
  S  S25  1  0.250  0.019  0.333  1.0
  S  S26  1  0.750  0.981  0.167  1.0
  S  S27  1  0.750  0.519  0.667  1.0
[/CIF]
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The material described by Yb2ZnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Yb sites. In the first Yb site, Yb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form YbS6 octahedra that share corners with four equivalent Yb(2)S6 octahedra, corners with two equivalent Zn(1)S4 tetrahedra, edges with two equivalent Yb(1)S6 octahedra, edges with two equivalent Yb(2)S6 octahedra, and edges with two equivalent Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-58°. In the second Yb site, Yb(2) is bonded to one S(1), one S(2), and four equivalent S(3) atoms to form YbS6 octahedra that share corners with four equivalent Yb(1)S6 octahedra, corners with four equivalent Yb(2)S6 octahedra, corners with four equivalent Zn(1)S4 tetrahedra, edges with two equivalent Yb(1)S6 octahedra, and  an edgeedge with one Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. 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 Yb(1)S6 octahedra, corners with four equivalent Yb(2)S6 octahedra,  an edgeedge with one Yb(2)S6 octahedra, and edges with two equivalent Yb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Yb(2), two equivalent Yb(1), and one Zn(1) atom to form distorted corner-sharing SYb3Zn trigonal pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Yb(2), two equivalent Yb(1), and one Zn(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Yb(1), two equivalent Yb(2), and one Zn(1) atom. is represented by the CIF file [CIF]
data_Yb2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.298
_cell_length_b   8.066
_cell_length_c   13.774
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.770
_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
  Yb  Yb0  1  0.000  0.500  0.000  1.0
  Yb  Yb1  1  0.500  0.000  0.500  1.0
  Yb  Yb2  1  0.000  0.000  0.000  1.0
  Yb  Yb3  1  0.500  0.500  0.500  1.0
  Yb  Yb4  1  0.006  0.750  0.267  1.0
  Yb  Yb5  1  0.494  0.750  0.767  1.0
  Yb  Yb6  1  0.994  0.250  0.733  1.0
  Yb  Yb7  1  0.506  0.250  0.233  1.0
  Zn  Zn8  1  0.597  0.750  0.093  1.0
  Zn  Zn9  1  0.903  0.750  0.593  1.0
  Zn  Zn10  1  0.403  0.250  0.907  1.0
  Zn  Zn11  1  0.097  0.250  0.407  1.0
  S  S12  1  0.235  0.750  0.092  1.0
  S  S13  1  0.265  0.750  0.592  1.0
  S  S14  1  0.765  0.250  0.908  1.0
  S  S15  1  0.735  0.250  0.408  1.0
  S  S16  1  0.760  0.750  0.434  1.0
  S  S17  1  0.740  0.750  0.934  1.0
  S  S18  1  0.240  0.250  0.566  1.0
  S  S19  1  0.260  0.250  0.066  1.0
  S  S20  1  0.750  0.519  0.167  1.0
  S  S21  1  0.750  0.981  0.667  1.0
  S  S22  1  0.250  0.019  0.833  1.0
  S  S23  1  0.250  0.481  0.333  1.0
  S  S24  1  0.250  0.481  0.833  1.0
  S  S25  1  0.250  0.019  0.333  1.0
  S  S26  1  0.750  0.981  0.167  1.0
  S  S27  1  0.750  0.519  0.667  1.0
[/CIF]
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