The crystal structure described by MgTb2Ti2S2O5 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent O(2) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent O(1) atoms. In the second Tb site, Tb(2) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing TbS5 trigonal bipyramids. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Tb(2) and four equivalent Tb(1) atoms. In the second S site, S(2) is bonded to one Mg(1) and four equivalent Tb(2) atoms to form distorted STb4Mg trigonal bipyramids that share corners with four equivalent S(2)Tb4Mg trigonal bipyramids, corners with four equivalent O(2)Mg2Ti2 trigonal pyramids, and edges with four equivalent S(2)Tb4Mg trigonal bipyramids. 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 corner and edge-sharing OTb2Ti2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Ti(2) atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with two equivalent S(2)Tb4Mg trigonal bipyramids, corners with four equivalent O(2)Mg2Ti2 trigonal pyramids, and edges with four equivalent O(2)Mg2Ti2 trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb2MgTi2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.806
_cell_length_b   3.806
_cell_length_c   14.172
_cell_angle_alpha   90.229
_cell_angle_beta   90.229
_cell_angle_gamma   90.032
_symmetry_Int_Tables_number   1
_cell_volume   205.239
_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  0.897  0.897  0.718  1.0
  Tb  Tb1  1  0.401  0.401  0.439  1.0
  Mg  Mg2  1  0.910  0.910  0.210  1.0
  Ti  Ti3  1  0.400  0.400  0.857  1.0
  Ti  Ti4  1  0.409  0.409  0.114  1.0
  S  S5  1  0.397  0.397  0.623  1.0
  S  S6  1  0.901  0.901  0.391  1.0
  O  O7  1  0.398  0.900  0.808  1.0
  O  O8  1  0.900  0.398  0.808  1.0
  O  O9  1  0.409  0.910  0.163  1.0
  O  O10  1  0.910  0.409  0.163  1.0
  O  O11  1  0.406  0.406  0.985  1.0
[/CIF]
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The crystal structure described by MgTb2Ti2S2O5 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent O(2) atoms. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent O(1) atoms. In the second Tb site, Tb(2) is bonded to one S(1) and four equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing TbS5 trigonal bipyramids. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Tb(2) and four equivalent Tb(1) atoms. In the second S site, S(2) is bonded to one Mg(1) and four equivalent Tb(2) atoms to form distorted STb4Mg trigonal bipyramids that share corners with four equivalent S(2)Tb4Mg trigonal bipyramids, corners with four equivalent O(2)Mg2Ti2 trigonal pyramids, and edges with four equivalent S(2)Tb4Mg trigonal bipyramids. 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 corner and edge-sharing OTb2Ti2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Ti(2) atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with two equivalent S(2)Tb4Mg trigonal bipyramids, corners with four equivalent O(2)Mg2Ti2 trigonal pyramids, and edges with four equivalent O(2)Mg2Ti2 trigonal pyramids. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb2MgTi2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.806
_cell_length_b   3.806
_cell_length_c   14.172
_cell_angle_alpha   90.229
_cell_angle_beta   90.229
_cell_angle_gamma   90.032
_symmetry_Int_Tables_number   1
_cell_volume   205.239
_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  0.897  0.897  0.718  1.0
  Tb  Tb1  1  0.401  0.401  0.439  1.0
  Mg  Mg2  1  0.910  0.910  0.210  1.0
  Ti  Ti3  1  0.400  0.400  0.857  1.0
  Ti  Ti4  1  0.409  0.409  0.114  1.0
  S  S5  1  0.397  0.397  0.623  1.0
  S  S6  1  0.901  0.901  0.391  1.0
  O  O7  1  0.398  0.900  0.808  1.0
  O  O8  1  0.900  0.398  0.808  1.0
  O  O9  1  0.409  0.910  0.163  1.0
  O  O10  1  0.910  0.409  0.163  1.0
  O  O11  1  0.406  0.406  0.985  1.0
[/CIF]
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