The crystal structure described by MgNd2Ti2S2O5 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent O(2) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to four equivalent S(2) and four equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded to one S(2) and four equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing NdS5 trigonal bipyramids. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted corner-sharing TiO5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and four equivalent Nd(2) atoms to form distorted SNd4Mg trigonal bipyramids that share corners with four equivalent S(1)Nd4Mg trigonal bipyramids, corners with four equivalent O(2)Mg2Ti2 trigonal pyramids, and edges with four equivalent S(1)Nd4Mg trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Nd(2) and four equivalent Nd(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Ti(2) atoms to form a mixture of corner and edge-sharing ONd2Ti2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with two equivalent S(1)Nd4Mg 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 CIF card [CIF]
data_Nd2MgTi2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.855
_cell_length_b   3.855
_cell_length_c   14.388
_cell_angle_alpha   90.494
_cell_angle_beta   90.494
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   213.765
_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
  Nd  Nd0  1  0.400  0.400  0.718  1.0
  Nd  Nd1  1  0.908  0.908  0.436  1.0
  Mg  Mg2  1  0.402  0.402  0.203  1.0
  Ti  Ti3  1  0.900  0.900  0.113  1.0
  Ti  Ti4  1  0.905  0.905  0.861  1.0
  S  S5  1  0.406  0.406  0.381  1.0
  S  S6  1  0.896  0.896  0.625  1.0
  O  O7  1  0.904  0.403  0.815  1.0
  O  O8  1  0.901  0.402  0.160  1.0
  O  O9  1  0.403  0.904  0.815  1.0
  O  O10  1  0.402  0.901  0.160  1.0
  O  O11  1  0.906  0.906  0.987  1.0
[/CIF]
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The crystal structure described by MgNd2Ti2S2O5 crystallizes in the monoclinic Cm space group. Mg(1) is bonded in a 5-coordinate geometry to one S(1) and four equivalent O(2) atoms. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to four equivalent S(2) and four equivalent O(1) atoms. In the second Nd site, Nd(2) is bonded to one S(2) and four equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing NdS5 trigonal bipyramids. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted corner-sharing TiO5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1) and four equivalent Nd(2) atoms to form distorted SNd4Mg trigonal bipyramids that share corners with four equivalent S(1)Nd4Mg trigonal bipyramids, corners with four equivalent O(2)Mg2Ti2 trigonal pyramids, and edges with four equivalent S(1)Nd4Mg trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Nd(2) and four equivalent Nd(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Ti(2) atoms to form a mixture of corner and edge-sharing ONd2Ti2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with two equivalent S(1)Nd4Mg 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 CIF card [CIF]
data_Nd2MgTi2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.855
_cell_length_b   3.855
_cell_length_c   14.388
_cell_angle_alpha   90.494
_cell_angle_beta   90.494
_cell_angle_gamma   89.993
_symmetry_Int_Tables_number   1
_cell_volume   213.765
_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
  Nd  Nd0  1  0.400  0.400  0.718  1.0
  Nd  Nd1  1  0.908  0.908  0.436  1.0
  Mg  Mg2  1  0.402  0.402  0.203  1.0
  Ti  Ti3  1  0.900  0.900  0.113  1.0
  Ti  Ti4  1  0.905  0.905  0.861  1.0
  S  S5  1  0.406  0.406  0.381  1.0
  S  S6  1  0.896  0.896  0.625  1.0
  O  O7  1  0.904  0.403  0.815  1.0
  O  O8  1  0.901  0.402  0.160  1.0
  O  O9  1  0.403  0.904  0.815  1.0
  O  O10  1  0.402  0.901  0.160  1.0
  O  O11  1  0.906  0.906  0.987  1.0
[/CIF]
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