The material described by Sr3MgFe2Cu2Se2O5 crystallizes in the orthorhombic Immm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent Se(1), two equivalent O(1), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded to two equivalent Mg(1) and four equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing SrMg2O4 octahedra. The corner-sharing octahedra are not tilted. Mg(1) is bonded in a square co-planar geometry to two equivalent Sr(2), two equivalent O(1), and two equivalent O(2) atoms. Fe(1) is bonded in a 6-coordinate geometry to one Se(1), one O(2), two equivalent O(1), and two equivalent O(3) atoms. Cu(1) is bonded in a 2-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1), one Fe(1), and four equivalent Cu(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Sr(1), one Mg(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3MgFe2Cu2Se2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.918
_cell_length_b   5.095
_cell_length_c   12.925
_cell_angle_alpha   101.367
_cell_angle_beta   98.719
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.923
_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  0.363  0.363  0.726  1.0
  Sr  Sr1  1  0.500  0.500  0.000  1.0
  Sr  Sr2  1  0.637  0.637  0.274  1.0
  Mg  Mg3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.914  0.914  0.829  1.0
  Fe  Fe5  1  0.086  0.086  0.171  1.0
  Cu  Cu6  1  0.747  0.247  0.495  1.0
  Cu  Cu7  1  0.253  0.753  0.505  1.0
  Se  Se8  1  0.805  0.805  0.610  1.0
  Se  Se9  1  0.195  0.195  0.390  1.0
  O  O10  1  0.579  0.079  0.158  1.0
  O  O11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.924  0.424  0.849  1.0
  O  O13  1  0.076  0.576  0.151  1.0
  O  O14  1  0.421  0.921  0.842  1.0
[/CIF]
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The material described by Sr3MgFe2Cu2Se2O5 crystallizes in the orthorhombic Immm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent Se(1), two equivalent O(1), and two equivalent O(3) atoms. In the second Sr site, Sr(2) is bonded to two equivalent Mg(1) and four equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing SrMg2O4 octahedra. The corner-sharing octahedra are not tilted. Mg(1) is bonded in a square co-planar geometry to two equivalent Sr(2), two equivalent O(1), and two equivalent O(2) atoms. Fe(1) is bonded in a 6-coordinate geometry to one Se(1), one O(2), two equivalent O(1), and two equivalent O(3) atoms. Cu(1) is bonded in a 2-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded in a 9-coordinate geometry to four equivalent Sr(1), one Fe(1), and four equivalent Cu(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Sr(1), one Mg(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr3MgFe2Cu2Se2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.918
_cell_length_b   5.095
_cell_length_c   12.925
_cell_angle_alpha   101.367
_cell_angle_beta   98.719
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   249.923
_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  0.363  0.363  0.726  1.0
  Sr  Sr1  1  0.500  0.500  0.000  1.0
  Sr  Sr2  1  0.637  0.637  0.274  1.0
  Mg  Mg3  1  0.500  0.000  0.000  1.0
  Fe  Fe4  1  0.914  0.914  0.829  1.0
  Fe  Fe5  1  0.086  0.086  0.171  1.0
  Cu  Cu6  1  0.747  0.247  0.495  1.0
  Cu  Cu7  1  0.253  0.753  0.505  1.0
  Se  Se8  1  0.805  0.805  0.610  1.0
  Se  Se9  1  0.195  0.195  0.390  1.0
  O  O10  1  0.579  0.079  0.158  1.0
  O  O11  1  0.000  0.000  0.000  1.0
  O  O12  1  0.924  0.424  0.849  1.0
  O  O13  1  0.076  0.576  0.151  1.0
  O  O14  1  0.421  0.921  0.842  1.0
[/CIF]
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