The crystal structure described by MgDyTiS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent Dy(1)S6 octahedra and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. Dy(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form DyS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Dy(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Dy(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 Mg(1), one Dy(1), and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Dy(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_DyMgTiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.752
_cell_length_b   7.607
_cell_length_c   7.600
_cell_angle_alpha   58.669
_cell_angle_beta   59.368
_cell_angle_gamma   59.346
_symmetry_Int_Tables_number   1
_cell_volume   310.570
_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
  Dy  Dy0  1  0.500  0.500  0.500  1.0
  Dy  Dy1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.877  0.873  0.873  1.0
  Mg  Mg3  1  0.123  0.127  0.127  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.721  0.753  0.753  1.0
  S  S7  1  0.268  0.233  0.731  1.0
  S  S8  1  0.268  0.731  0.233  1.0
  S  S9  1  0.727  0.247  0.247  1.0
  S  S10  1  0.732  0.269  0.767  1.0
  S  S11  1  0.273  0.753  0.753  1.0
  S  S12  1  0.279  0.247  0.247  1.0
  S  S13  1  0.732  0.767  0.269  1.0
[/CIF]
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The crystal structure described by MgDyTiS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Mg(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form MgS4 tetrahedra that share corners with six equivalent Dy(1)S6 octahedra and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. Dy(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form DyS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Dy(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Dy(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 Mg(1), one Dy(1), and two equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Dy(1), and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_DyMgTiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.752
_cell_length_b   7.607
_cell_length_c   7.600
_cell_angle_alpha   58.669
_cell_angle_beta   59.368
_cell_angle_gamma   59.346
_symmetry_Int_Tables_number   1
_cell_volume   310.570
_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
  Dy  Dy0  1  0.500  0.500  0.500  1.0
  Dy  Dy1  1  0.000  0.500  0.500  1.0
  Mg  Mg2  1  0.877  0.873  0.873  1.0
  Mg  Mg3  1  0.123  0.127  0.127  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.500  1.000  0.500  1.0
  S  S6  1  0.721  0.753  0.753  1.0
  S  S7  1  0.268  0.233  0.731  1.0
  S  S8  1  0.268  0.731  0.233  1.0
  S  S9  1  0.727  0.247  0.247  1.0
  S  S10  1  0.732  0.269  0.767  1.0
  S  S11  1  0.273  0.753  0.753  1.0
  S  S12  1  0.279  0.247  0.247  1.0
  S  S13  1  0.732  0.767  0.269  1.0
[/CIF]
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