The material structure described by Cr2ZnS5 crystallizes in the orthorhombic Pmmn space group. Cr(1) is bonded to one S(1), one S(2), and three equivalent S(3) atoms to form a mixture of edge and corner-sharing CrS5 trigonal bipyramids. Zn(1) is bonded in a distorted hexagonal planar geometry to two equivalent S(2) and four equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent Zn(1), and one S(1) atom. In the second S site, S(2) is bonded to two equivalent Cr(1) and two equivalent Zn(1) atoms to form corner-sharing SZn2Cr2 tetrahedra. In the third S site, S(3) is bonded in a distorted T-shaped geometry to three equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_ZnCr2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.628
_cell_length_b   6.476
_cell_length_c   13.991
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.705
_cell_formula_units_Z   2
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
  Zn  Zn0  1  0.500  0.089  0.000  1.0
  Zn  Zn1  1  0.000  0.911  0.500  1.0
  Cr  Cr2  1  0.000  0.510  0.850  1.0
  Cr  Cr3  1  0.500  0.490  0.650  1.0
  Cr  Cr4  1  0.500  0.490  0.350  1.0
  Cr  Cr5  1  0.000  0.510  0.150  1.0
  S  S6  1  0.000  0.830  0.076  1.0
  S  S7  1  0.500  0.170  0.424  1.0
  S  S8  1  0.500  0.170  0.576  1.0
  S  S9  1  0.000  0.830  0.924  1.0
  S  S10  1  0.500  0.673  0.500  1.0
  S  S11  1  0.000  0.327  0.000  1.0
  S  S12  1  0.500  0.315  0.796  1.0
  S  S13  1  0.000  0.685  0.704  1.0
  S  S14  1  0.500  0.315  0.204  1.0
  S  S15  1  0.000  0.685  0.296  1.0
[/CIF]
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The material structure described by Cr2ZnS5 crystallizes in the orthorhombic Pmmn space group. Cr(1) is bonded to one S(1), one S(2), and three equivalent S(3) atoms to form a mixture of edge and corner-sharing CrS5 trigonal bipyramids. Zn(1) is bonded in a distorted hexagonal planar geometry to two equivalent S(2) and four equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Cr(1), two equivalent Zn(1), and one S(1) atom. In the second S site, S(2) is bonded to two equivalent Cr(1) and two equivalent Zn(1) atoms to form corner-sharing SZn2Cr2 tetrahedra. In the third S site, S(3) is bonded in a distorted T-shaped geometry to three equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_ZnCr2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.628
_cell_length_b   6.476
_cell_length_c   13.991
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   328.705
_cell_formula_units_Z   2
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
  Zn  Zn0  1  0.500  0.089  0.000  1.0
  Zn  Zn1  1  0.000  0.911  0.500  1.0
  Cr  Cr2  1  0.000  0.510  0.850  1.0
  Cr  Cr3  1  0.500  0.490  0.650  1.0
  Cr  Cr4  1  0.500  0.490  0.350  1.0
  Cr  Cr5  1  0.000  0.510  0.150  1.0
  S  S6  1  0.000  0.830  0.076  1.0
  S  S7  1  0.500  0.170  0.424  1.0
  S  S8  1  0.500  0.170  0.576  1.0
  S  S9  1  0.000  0.830  0.924  1.0
  S  S10  1  0.500  0.673  0.500  1.0
  S  S11  1  0.000  0.327  0.000  1.0
  S  S12  1  0.500  0.315  0.796  1.0
  S  S13  1  0.000  0.685  0.704  1.0
  S  S14  1  0.500  0.315  0.204  1.0
  S  S15  1  0.000  0.685  0.296  1.0
[/CIF]
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