The material described by Y(MnS2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Y(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form YS6 octahedra that share corners with six equivalent Mn(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent Mn(2)S6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MnS4 tetrahedra that share corners with six equivalent Y(1)S6 octahedra and corners with six equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the second Mn site, Mn(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mn(1)S4 tetrahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Y(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Y(1), one Mn(1), and two equivalent Mn(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Y(1), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_Y(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.528
_cell_length_b   7.528
_cell_length_c   7.528
_cell_angle_alpha   120.051
_cell_angle_beta   118.580
_cell_angle_gamma   91.194
_symmetry_Int_Tables_number   1
_cell_volume   304.600
_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
  Y  Y0  1  0.000  0.500  0.500  1.0
  Y  Y1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.380  0.130  0.250  1.0
  Mn  Mn3  1  0.620  0.870  0.750  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.784  0.758  0.026  1.0
  S  S7  1  0.231  0.758  0.474  1.0
  S  S8  1  0.764  0.765  0.501  1.0
  S  S9  1  0.216  0.242  0.974  1.0
  S  S10  1  0.236  0.737  0.001  1.0
  S  S11  1  0.769  0.242  0.526  1.0
  S  S12  1  0.764  0.263  0.999  1.0
  S  S13  1  0.236  0.235  0.499  1.0
[/CIF]
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The material described by Y(MnS2)2 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. Y(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form YS6 octahedra that share corners with six equivalent Mn(1)S4 tetrahedra, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent Mn(2)S6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MnS4 tetrahedra that share corners with six equivalent Y(1)S6 octahedra and corners with six equivalent Mn(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the second Mn site, Mn(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mn(1)S4 tetrahedra, edges with two equivalent Mn(2)S6 octahedra, and edges with four equivalent Y(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Y(1), one Mn(1), and two equivalent Mn(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Y(1), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_Y(MnS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.528
_cell_length_b   7.528
_cell_length_c   7.528
_cell_angle_alpha   120.051
_cell_angle_beta   118.580
_cell_angle_gamma   91.194
_symmetry_Int_Tables_number   1
_cell_volume   304.600
_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
  Y  Y0  1  0.000  0.500  0.500  1.0
  Y  Y1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.380  0.130  0.250  1.0
  Mn  Mn3  1  0.620  0.870  0.750  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.784  0.758  0.026  1.0
  S  S7  1  0.231  0.758  0.474  1.0
  S  S8  1  0.764  0.765  0.501  1.0
  S  S9  1  0.216  0.242  0.974  1.0
  S  S10  1  0.236  0.737  0.001  1.0
  S  S11  1  0.769  0.242  0.526  1.0
  S  S12  1  0.764  0.263  0.999  1.0
  S  S13  1  0.236  0.235  0.499  1.0
[/CIF]
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