The material described by MgTb2Ti2S2O5 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to four equivalent S(1) atoms to form corner-sharing MgS4 tetrahedra. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Tb site, Tb(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. In the third Tb site, Tb(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. S(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent Tb(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OTb2Ti2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Tb(1) and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OTb2Ti2 tetrahedra. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Tb2MgTi2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.806
_cell_length_b   3.806
_cell_length_c   14.120
_cell_angle_alpha   97.746
_cell_angle_beta   97.746
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.817
_cell_formula_units_Z   1
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
  Tb  Tb0  1  0.864  0.864  0.728  1.0
  Tb  Tb1  1  0.136  0.136  0.272  1.0
  Mg  Mg2  1  0.250  0.750  0.500  1.0
  Ti  Ti3  1  0.434  0.434  0.869  1.0
  Ti  Ti4  1  0.566  0.566  0.131  1.0
  S  S5  1  0.308  0.308  0.616  1.0
  S  S6  1  0.692  0.692  0.384  1.0
  O  O7  1  0.408  0.908  0.816  1.0
  O  O8  1  0.909  0.409  0.817  1.0
  O  O9  1  0.591  0.091  0.183  1.0
  O  O10  1  0.092  0.592  0.184  1.0
  O  O11  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by MgTb2Ti2S2O5 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to four equivalent S(1) atoms to form corner-sharing MgS4 tetrahedra. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Tb site, Tb(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. In the third Tb site, Tb(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. S(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent Tb(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OTb2Ti2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Tb(1) and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OTb2Ti2 tetrahedra. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_Tb2MgTi2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.806
_cell_length_b   3.806
_cell_length_c   14.120
_cell_angle_alpha   97.746
_cell_angle_beta   97.746
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   200.817
_cell_formula_units_Z   1
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
  Tb  Tb0  1  0.864  0.864  0.728  1.0
  Tb  Tb1  1  0.136  0.136  0.272  1.0
  Mg  Mg2  1  0.250  0.750  0.500  1.0
  Ti  Ti3  1  0.434  0.434  0.869  1.0
  Ti  Ti4  1  0.566  0.566  0.131  1.0
  S  S5  1  0.308  0.308  0.616  1.0
  S  S6  1  0.692  0.692  0.384  1.0
  O  O7  1  0.408  0.908  0.816  1.0
  O  O8  1  0.909  0.409  0.817  1.0
  O  O9  1  0.591  0.091  0.183  1.0
  O  O10  1  0.092  0.592  0.184  1.0
  O  O11  1  0.500  0.500  0.000  1.0
[/CIF]
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