The material described by Sr4MgFe2(O3Cl)2 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(4), one Cl(2), and four equivalent Cl(1) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to two equivalent Mg(1), one O(2), two equivalent O(1), two equivalent O(4), and four equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 11-coordinate geometry to two equivalent Mg(1), one O(6), two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(5), one Cl(1), and four equivalent Cl(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent Sr(2), two equivalent Sr(3), two equivalent O(2), and two equivalent O(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(4), and one Cl(1) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(5), and one Cl(2) atom. There are six 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 a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O site, O(2) is bonded in a 8-coordinate geometry to one Sr(2), four equivalent Sr(3), two equivalent Mg(1), and one Fe(2) atom. In the third O site, O(3) is bonded to two equivalent Sr(3), two equivalent Sr(4), and two equivalent Fe(2) atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 14°. In the fifth O site, O(5) is bonded to two equivalent Sr(3), two equivalent Sr(4), and two equivalent Fe(2) atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 14°. In the sixth O site, O(6) is bonded in a 8-coordinate geometry to one Sr(3), four equivalent Sr(2), two equivalent Mg(1), and one Fe(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Sr(4), four equivalent Sr(1), and one Fe(1) atom. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to one Sr(1), four equivalent Sr(4), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4MgFe2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.083
_cell_length_b   4.057
_cell_length_c   14.981
_cell_angle_alpha   89.981
_cell_angle_beta   90.039
_cell_angle_gamma   88.915
_symmetry_Int_Tables_number   1
_cell_volume   248.069
_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  0.250  0.250  0.352  1.0
  Sr  Sr1  1  0.249  0.250  0.136  1.0
  Sr  Sr2  1  0.750  0.749  0.864  1.0
  Sr  Sr3  1  0.750  0.750  0.648  1.0
  Mg  Mg4  1  0.251  0.751  1.000  1.0
  Fe  Fe5  1  0.750  0.750  0.224  1.0
  Fe  Fe6  1  0.250  0.250  0.775  1.0
  Cl  Cl7  1  0.750  0.750  0.427  1.0
  Cl  Cl8  1  0.250  0.250  0.573  1.0
  O  O9  1  0.250  0.750  0.234  1.0
  O  O10  1  0.250  0.250  0.947  1.0
  O  O11  1  0.250  0.749  0.768  1.0
  O  O12  1  0.750  0.250  0.241  1.0
  O  O13  1  0.750  0.250  0.758  1.0
  O  O14  1  0.751  0.750  0.053  1.0
[/CIF]
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The material described by Sr4MgFe2(O3Cl)2 crystallizes in the triclinic P1 space group. There are four inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), two equivalent O(4), one Cl(2), and four equivalent Cl(1) atoms. In the second Sr site, Sr(2) is bonded in a 11-coordinate geometry to two equivalent Mg(1), one O(2), two equivalent O(1), two equivalent O(4), and four equivalent O(6) atoms. In the third Sr site, Sr(3) is bonded in a 11-coordinate geometry to two equivalent Mg(1), one O(6), two equivalent O(3), two equivalent O(5), and four equivalent O(2) atoms. In the fourth Sr site, Sr(4) is bonded in a 9-coordinate geometry to two equivalent O(3), two equivalent O(5), one Cl(1), and four equivalent Cl(2) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent Sr(2), two equivalent Sr(3), two equivalent O(2), and two equivalent O(6) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(4), and one Cl(1) atom. In the second Fe site, Fe(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(5), and one Cl(2) atom. There are six 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 a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O site, O(2) is bonded in a 8-coordinate geometry to one Sr(2), four equivalent Sr(3), two equivalent Mg(1), and one Fe(2) atom. In the third O site, O(3) is bonded to two equivalent Sr(3), two equivalent Sr(4), and two equivalent Fe(2) atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O site, O(4) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 14°. In the fifth O site, O(5) is bonded to two equivalent Sr(3), two equivalent Sr(4), and two equivalent Fe(2) atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 14°. In the sixth O site, O(6) is bonded in a 8-coordinate geometry to one Sr(3), four equivalent Sr(2), two equivalent Mg(1), and one Fe(1) atom. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to one Sr(4), four equivalent Sr(1), and one Fe(1) atom. In the second Cl site, Cl(2) is bonded in a 6-coordinate geometry to one Sr(1), four equivalent Sr(4), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4MgFe2(ClO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.083
_cell_length_b   4.057
_cell_length_c   14.981
_cell_angle_alpha   89.981
_cell_angle_beta   90.039
_cell_angle_gamma   88.915
_symmetry_Int_Tables_number   1
_cell_volume   248.069
_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  0.250  0.250  0.352  1.0
  Sr  Sr1  1  0.249  0.250  0.136  1.0
  Sr  Sr2  1  0.750  0.749  0.864  1.0
  Sr  Sr3  1  0.750  0.750  0.648  1.0
  Mg  Mg4  1  0.251  0.751  1.000  1.0
  Fe  Fe5  1  0.750  0.750  0.224  1.0
  Fe  Fe6  1  0.250  0.250  0.775  1.0
  Cl  Cl7  1  0.750  0.750  0.427  1.0
  Cl  Cl8  1  0.250  0.250  0.573  1.0
  O  O9  1  0.250  0.750  0.234  1.0
  O  O10  1  0.250  0.250  0.947  1.0
  O  O11  1  0.250  0.749  0.768  1.0
  O  O12  1  0.750  0.250  0.241  1.0
  O  O13  1  0.750  0.250  0.758  1.0
  O  O14  1  0.751  0.750  0.053  1.0
[/CIF]
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