The compound described by Sr4MgFe2(SO3)2 crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), and five equivalent O(3) atoms. In the third Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), and five equivalent O(3) atoms. Mg(1) is bonded to four equivalent S(1) atoms to form corner-sharing MgS4 tetrahedra. Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing FeO5 square pyramids. S(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Mg(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(1)Sr4Fe2 octahedra, corners with six equivalent O(3)Sr5Fe octahedra, edges with two equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-55°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(2)Sr4Fe2 octahedra, corners with six equivalent O(3)Sr5Fe octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr5Fe octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 20-55°. In the third O site, O(3) is bonded to five Sr(2,2) and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(3)Sr5Fe octahedra, corners with six equivalent O(1)Sr4Fe2 octahedra, corners with six equivalent O(2)Sr4Fe2 octahedra, edges with eight equivalent O(3)Sr5Fe octahedra, faces with two equivalent O(1)Sr4Fe2 octahedra, and faces with two equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. is represented by the CIF file [CIF]
data_Sr4MgFe2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.955
_cell_length_b   3.955
_cell_length_c   16.146
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.560
_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
  Sr  Sr0  1  0.500  0.000  0.690  1.0
  Sr  Sr1  1  0.000  0.500  0.310  1.0
  Sr  Sr2  1  0.500  0.000  0.914  1.0
  Sr  Sr3  1  0.000  0.500  0.086  1.0
  Mg  Mg4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.813  1.0
  Fe  Fe6  1  0.500  0.000  0.187  1.0
  S  S7  1  0.000  0.500  0.596  1.0
  S  S8  1  0.500  0.000  0.404  1.0
  O  O9  1  0.500  0.500  0.792  1.0
  O  O10  1  0.000  0.000  0.791  1.0
  O  O11  1  0.000  0.000  0.209  1.0
  O  O12  1  0.500  0.500  0.208  1.0
  O  O13  1  0.000  0.500  0.932  1.0
  O  O14  1  0.500  0.000  0.068  1.0
[/CIF]
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The compound described by Sr4MgFe2(SO3)2 crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), and five equivalent O(3) atoms. In the third Sr site, Sr(2) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(2), and five equivalent O(3) atoms. Mg(1) is bonded to four equivalent S(1) atoms to form corner-sharing MgS4 tetrahedra. Fe(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing FeO5 square pyramids. S(1) is bonded in a 6-coordinate geometry to four equivalent Sr(1) and two equivalent Mg(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(1)Sr4Fe2 octahedra, corners with six equivalent O(3)Sr5Fe octahedra, edges with two equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr5Fe octahedra, and faces with four equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-55°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(2)Sr4Fe2 octahedra, corners with six equivalent O(3)Sr5Fe octahedra, edges with two equivalent O(2)Sr4Fe2 octahedra, faces with two equivalent O(3)Sr5Fe octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 20-55°. In the third O site, O(3) is bonded to five Sr(2,2) and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(3)Sr5Fe octahedra, corners with six equivalent O(1)Sr4Fe2 octahedra, corners with six equivalent O(2)Sr4Fe2 octahedra, edges with eight equivalent O(3)Sr5Fe octahedra, faces with two equivalent O(1)Sr4Fe2 octahedra, and faces with two equivalent O(2)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. is represented by the CIF file [CIF]
data_Sr4MgFe2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.955
_cell_length_b   3.955
_cell_length_c   16.146
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   252.560
_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
  Sr  Sr0  1  0.500  0.000  0.690  1.0
  Sr  Sr1  1  0.000  0.500  0.310  1.0
  Sr  Sr2  1  0.500  0.000  0.914  1.0
  Sr  Sr3  1  0.000  0.500  0.086  1.0
  Mg  Mg4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.000  0.500  0.813  1.0
  Fe  Fe6  1  0.500  0.000  0.187  1.0
  S  S7  1  0.000  0.500  0.596  1.0
  S  S8  1  0.500  0.000  0.404  1.0
  O  O9  1  0.500  0.500  0.792  1.0
  O  O10  1  0.000  0.000  0.791  1.0
  O  O11  1  0.000  0.000  0.209  1.0
  O  O12  1  0.500  0.500  0.208  1.0
  O  O13  1  0.000  0.500  0.932  1.0
  O  O14  1  0.500  0.000  0.068  1.0
[/CIF]
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