The structure described by MgTi2S5 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. Ti(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted corner-sharing SMg2Ti2 tetrahedra. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.933
_cell_length_b   6.068
_cell_length_c   14.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   353.382
_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
  Mg  Mg0  1  0.500  0.597  0.000  1.0
  Mg  Mg1  1  0.000  0.403  0.500  1.0
  Ti  Ti2  1  0.000  0.068  0.849  1.0
  Ti  Ti3  1  0.500  0.932  0.651  1.0
  Ti  Ti4  1  0.500  0.932  0.349  1.0
  Ti  Ti5  1  0.000  0.068  0.151  1.0
  S  S6  1  0.500  0.092  0.500  1.0
  S  S7  1  0.000  0.908  0.000  1.0
  S  S8  1  0.500  0.864  0.818  1.0
  S  S9  1  0.000  0.136  0.682  1.0
  S  S10  1  0.500  0.864  0.182  1.0
  S  S11  1  0.000  0.136  0.318  1.0
  S  S12  1  0.000  0.414  0.108  1.0
  S  S13  1  0.500  0.586  0.392  1.0
  S  S14  1  0.500  0.586  0.608  1.0
  S  S15  1  0.000  0.414  0.892  1.0
[/CIF]
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The structure described by MgTi2S5 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. Ti(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted corner-sharing SMg2Ti2 tetrahedra. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Ti(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.933
_cell_length_b   6.068
_cell_length_c   14.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   353.382
_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
  Mg  Mg0  1  0.500  0.597  0.000  1.0
  Mg  Mg1  1  0.000  0.403  0.500  1.0
  Ti  Ti2  1  0.000  0.068  0.849  1.0
  Ti  Ti3  1  0.500  0.932  0.651  1.0
  Ti  Ti4  1  0.500  0.932  0.349  1.0
  Ti  Ti5  1  0.000  0.068  0.151  1.0
  S  S6  1  0.500  0.092  0.500  1.0
  S  S7  1  0.000  0.908  0.000  1.0
  S  S8  1  0.500  0.864  0.818  1.0
  S  S9  1  0.000  0.136  0.682  1.0
  S  S10  1  0.500  0.864  0.182  1.0
  S  S11  1  0.000  0.136  0.318  1.0
  S  S12  1  0.000  0.414  0.108  1.0
  S  S13  1  0.500  0.586  0.392  1.0
  S  S14  1  0.500  0.586  0.608  1.0
  S  S15  1  0.000  0.414  0.892  1.0
[/CIF]
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