The crystal structure described by MgY2Mn2S2O5 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one S(2), one O(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to one S(1), four equivalent S(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to one S(2), four equivalent S(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(1), one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted corner-sharing MnSO5 square pyramids. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Y(1), four equivalent Y(2), and one Mn(1) atom to form distorted SY5Mn pentagonal pyramids that share corners with two equivalent O(3)Y2Mg2Mn2 octahedra, corners with two equivalent O(5)Y2Mg2Mn2 octahedra, corners with four equivalent S(1)Y5Mn pentagonal pyramids, and edges with four equivalent S(1)Y5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-51°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Mg(1), one Y(2), and four equivalent Y(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Y(2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Y(1), and two equivalent Mn(2) atoms to form distorted OY2Mg2Mn2 octahedra that share corners with two equivalent O(3)Y2Mg2Mn2 octahedra, corners with two equivalent S(1)Y5Mn pentagonal pyramids, edges with two equivalent O(3)Y2Mg2Mn2 octahedra, and faces with four equivalent O(5)Y2Mg2Mn2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to two equivalent Y(2) and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), two equivalent Y(1), and two equivalent Mn(2) atoms to form distorted OY2Mg2Mn2 octahedra that share corners with two equivalent O(5)Y2Mg2Mn2 octahedra, corners with two equivalent S(1)Y5Mn pentagonal pyramids, edges with two equivalent O(5)Y2Mg2Mn2 octahedra, and faces with four equivalent O(3)Y2Mg2Mn2 octahedra. The corner-sharing octahedral tilt angles are 16°. is represented by the CIF file [CIF]
data_Y2MgMn2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.832
_cell_length_b   11.590
_cell_length_c   11.715
_cell_angle_alpha   160.837
_cell_angle_beta   161.096
_cell_angle_gamma   27.018
_symmetry_Int_Tables_number   1
_cell_volume   170.807
_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
  Y  Y0  1  0.255  0.393  1.000  1.0
  Y  Y1  1  0.620  0.688  0.000  1.0
  Mg  Mg2  1  0.809  0.005  0.000  1.0
  Mn  Mn3  1  0.054  0.097  1.000  1.0
  Mn  Mn4  1  0.318  0.599  0.003  1.0
  S  S5  1  0.152  0.233  0.000  1.0
  S  S6  1  0.719  0.845  1.000  1.0
  O  O7  1  0.001  0.986  0.998  1.0
  O  O8  1  0.569  0.112  0.498  1.0
  O  O9  1  0.788  0.490  0.487  1.0
  O  O10  1  0.071  0.613  0.502  1.0
  O  O11  1  0.301  0.001  0.512  1.0
[/CIF]
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The crystal structure described by MgY2Mn2S2O5 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 5-coordinate geometry to one S(2), one O(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded in a 9-coordinate geometry to one S(1), four equivalent S(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Y site, Y(2) is bonded in a 9-coordinate geometry to one S(2), four equivalent S(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one S(1), one O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted corner-sharing MnSO5 square pyramids. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Y(1), four equivalent Y(2), and one Mn(1) atom to form distorted SY5Mn pentagonal pyramids that share corners with two equivalent O(3)Y2Mg2Mn2 octahedra, corners with two equivalent O(5)Y2Mg2Mn2 octahedra, corners with four equivalent S(1)Y5Mn pentagonal pyramids, and edges with four equivalent S(1)Y5Mn pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-51°. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Mg(1), one Y(2), and four equivalent Y(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Y(2) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Mg(1), two equivalent Y(1), and two equivalent Mn(2) atoms to form distorted OY2Mg2Mn2 octahedra that share corners with two equivalent O(3)Y2Mg2Mn2 octahedra, corners with two equivalent S(1)Y5Mn pentagonal pyramids, edges with two equivalent O(3)Y2Mg2Mn2 octahedra, and faces with four equivalent O(5)Y2Mg2Mn2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to two equivalent Y(2) and two equivalent Mn(1) atoms. In the fifth O site, O(5) is bonded to two equivalent Mg(1), two equivalent Y(1), and two equivalent Mn(2) atoms to form distorted OY2Mg2Mn2 octahedra that share corners with two equivalent O(5)Y2Mg2Mn2 octahedra, corners with two equivalent S(1)Y5Mn pentagonal pyramids, edges with two equivalent O(5)Y2Mg2Mn2 octahedra, and faces with four equivalent O(3)Y2Mg2Mn2 octahedra. The corner-sharing octahedral tilt angles are 16°. is represented by the CIF file [CIF]
data_Y2MgMn2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.832
_cell_length_b   11.590
_cell_length_c   11.715
_cell_angle_alpha   160.837
_cell_angle_beta   161.096
_cell_angle_gamma   27.018
_symmetry_Int_Tables_number   1
_cell_volume   170.807
_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
  Y  Y0  1  0.255  0.393  1.000  1.0
  Y  Y1  1  0.620  0.688  0.000  1.0
  Mg  Mg2  1  0.809  0.005  0.000  1.0
  Mn  Mn3  1  0.054  0.097  1.000  1.0
  Mn  Mn4  1  0.318  0.599  0.003  1.0
  S  S5  1  0.152  0.233  0.000  1.0
  S  S6  1  0.719  0.845  1.000  1.0
  O  O7  1  0.001  0.986  0.998  1.0
  O  O8  1  0.569  0.112  0.498  1.0
  O  O9  1  0.788  0.490  0.487  1.0
  O  O10  1  0.071  0.613  0.502  1.0
  O  O11  1  0.301  0.001  0.512  1.0
[/CIF]
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