The crystal structure described by Sr4CaMn2(SO3)2 crystallizes in the tetragonal P-4m2 space group. There are two 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. Ca(1) is bonded to four equivalent S(1) atoms to form distorted corner-sharing CaS4 tetrahedra. Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO5 square pyramids. S(1) is bonded to four equivalent Sr(1) and two equivalent Ca(1) atoms to form distorted SSr4Ca2 pentagonal pyramids that share corners with four equivalent O(1)Sr4Mn2 octahedra, corners with eight equivalent S(1)Sr4Ca2 pentagonal pyramids, edges with two equivalent O(1)Sr4Mn2 octahedra, edges with two equivalent S(1)Sr4Ca2 pentagonal pyramids, and faces with two equivalent S(1)Sr4Ca2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 38°. 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 Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(1)Sr4Mn2 octahedra, corners with six equivalent O(3)Sr5Mn octahedra, corners with four equivalent S(1)Sr4Ca2 pentagonal pyramids, edges with two equivalent O(1)Sr4Mn2 octahedra, edges with two equivalent S(1)Sr4Ca2 pentagonal pyramids, and faces with two equivalent O(3)Sr5Mn octahedra. The corner-sharing octahedral tilt angles range from 17-57°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to five equivalent Sr(2) and one Mn(1) atom to form distorted OSr5Mn octahedra that share corners with four equivalent O(3)Sr5Mn octahedra, corners with six equivalent O(1)Sr4Mn2 octahedra, edges with eight equivalent O(3)Sr5Mn octahedra, and faces with two equivalent O(1)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 10-57°. is represented by the CIF file [CIF]
data_Sr4CaMn2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.911
_cell_length_b   3.911
_cell_length_c   17.049
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   260.809
_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
  Ca  Ca0  1  0.250  0.750  1.000  1.0
  Mn  Mn1  1  0.750  0.750  0.683  1.0
  Mn  Mn2  1  0.250  0.250  0.317  1.0
  O  O3  1  0.750  0.250  0.701  1.0
  O  O4  1  0.750  0.250  0.299  1.0
  O  O5  1  0.250  0.750  0.701  1.0
  O  O6  1  0.250  0.750  0.299  1.0
  O  O7  1  0.750  0.750  0.564  1.0
  O  O8  1  0.250  0.250  0.436  1.0
  S  S9  1  0.750  0.750  0.889  1.0
  S  S10  1  0.250  0.250  0.111  1.0
  Sr  Sr11  1  0.250  0.250  0.797  1.0
  Sr  Sr12  1  0.750  0.750  0.203  1.0
  Sr  Sr13  1  0.250  0.250  0.579  1.0
  Sr  Sr14  1  0.750  0.750  0.421  1.0
[/CIF]
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The crystal structure described by Sr4CaMn2(SO3)2 crystallizes in the tetragonal P-4m2 space group. There are two 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. Ca(1) is bonded to four equivalent S(1) atoms to form distorted corner-sharing CaS4 tetrahedra. Mn(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing MnO5 square pyramids. S(1) is bonded to four equivalent Sr(1) and two equivalent Ca(1) atoms to form distorted SSr4Ca2 pentagonal pyramids that share corners with four equivalent O(1)Sr4Mn2 octahedra, corners with eight equivalent S(1)Sr4Ca2 pentagonal pyramids, edges with two equivalent O(1)Sr4Mn2 octahedra, edges with two equivalent S(1)Sr4Ca2 pentagonal pyramids, and faces with two equivalent S(1)Sr4Ca2 pentagonal pyramids. The corner-sharing octahedral tilt angles are 38°. 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 Mn(1) atoms to form distorted OSr4Mn2 octahedra that share corners with two equivalent O(1)Sr4Mn2 octahedra, corners with six equivalent O(3)Sr5Mn octahedra, corners with four equivalent S(1)Sr4Ca2 pentagonal pyramids, edges with two equivalent O(1)Sr4Mn2 octahedra, edges with two equivalent S(1)Sr4Ca2 pentagonal pyramids, and faces with two equivalent O(3)Sr5Mn octahedra. The corner-sharing octahedral tilt angles range from 17-57°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to five equivalent Sr(2) and one Mn(1) atom to form distorted OSr5Mn octahedra that share corners with four equivalent O(3)Sr5Mn octahedra, corners with six equivalent O(1)Sr4Mn2 octahedra, edges with eight equivalent O(3)Sr5Mn octahedra, and faces with two equivalent O(1)Sr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 10-57°. is represented by the CIF file [CIF]
data_Sr4CaMn2(SO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.911
_cell_length_b   3.911
_cell_length_c   17.049
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.998
_symmetry_Int_Tables_number   1
_cell_volume   260.809
_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
  Ca  Ca0  1  0.250  0.750  1.000  1.0
  Mn  Mn1  1  0.750  0.750  0.683  1.0
  Mn  Mn2  1  0.250  0.250  0.317  1.0
  O  O3  1  0.750  0.250  0.701  1.0
  O  O4  1  0.750  0.250  0.299  1.0
  O  O5  1  0.250  0.750  0.701  1.0
  O  O6  1  0.250  0.750  0.299  1.0
  O  O7  1  0.750  0.750  0.564  1.0
  O  O8  1  0.250  0.250  0.436  1.0
  S  S9  1  0.750  0.750  0.889  1.0
  S  S10  1  0.250  0.250  0.111  1.0
  Sr  Sr11  1  0.250  0.250  0.797  1.0
  Sr  Sr12  1  0.750  0.750  0.203  1.0
  Sr  Sr13  1  0.250  0.250  0.579  1.0
  Sr  Sr14  1  0.750  0.750  0.421  1.0
[/CIF]
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