The crystal structure described by Sr4Mn2Cu3(SeO)4 crystallizes in the orthorhombic C222 space group. Sr(1) is bonded in a 4-coordinate geometry to four equivalent Se(1), two equivalent O(1), and two equivalent O(2) atoms. Mn(1) is bonded in a rectangular see-saw-like geometry to two equivalent Se(1), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Se(1) atoms to form edge-sharing CuSe4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(1) atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. In the third Cu site, Cu(3) is bonded to four equivalent Se(1) atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. Se(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1), one Mn(1), one Cu(1), one Cu(2), and one Cu(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Sr4Mn2Cu3(SeO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.458
_cell_length_b   9.458
_cell_length_c   5.811
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   144.223
_symmetry_Int_Tables_number   1
_cell_volume   303.913
_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  0.406  0.096  0.750  1.0
  Sr  Sr1  1  0.904  0.594  0.250  1.0
  Sr  Sr2  1  0.096  0.406  0.250  1.0
  Sr  Sr3  1  0.594  0.904  0.750  1.0
  Mn  Mn4  1  0.500  0.000  0.251  1.0
  Mn  Mn5  1  0.000  0.500  0.749  1.0
  Cu  Cu6  1  0.500  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  Cu  Cu8  1  0.000  0.000  0.500  1.0
  Se  Se9  1  0.169  0.330  0.750  1.0
  Se  Se10  1  0.670  0.831  0.250  1.0
  Se  Se11  1  0.330  0.169  0.250  1.0
  Se  Se12  1  0.831  0.670  0.750  1.0
  O  O13  1  0.249  0.751  0.500  1.0
  O  O14  1  0.750  0.250  0.000  1.0
  O  O15  1  0.751  0.249  0.500  1.0
  O  O16  1  0.250  0.750  0.000  1.0
[/CIF]
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The crystal structure described by Sr4Mn2Cu3(SeO)4 crystallizes in the orthorhombic C222 space group. Sr(1) is bonded in a 4-coordinate geometry to four equivalent Se(1), two equivalent O(1), and two equivalent O(2) atoms. Mn(1) is bonded in a rectangular see-saw-like geometry to two equivalent Se(1), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Se(1) atoms to form edge-sharing CuSe4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(1) atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. In the third Cu site, Cu(3) is bonded to four equivalent Se(1) atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. Se(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1), one Mn(1), one Cu(1), one Cu(2), and one Cu(3) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. is represented by the CIF file [CIF]
data_Sr4Mn2Cu3(SeO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.458
_cell_length_b   9.458
_cell_length_c   5.811
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   144.223
_symmetry_Int_Tables_number   1
_cell_volume   303.913
_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  0.406  0.096  0.750  1.0
  Sr  Sr1  1  0.904  0.594  0.250  1.0
  Sr  Sr2  1  0.096  0.406  0.250  1.0
  Sr  Sr3  1  0.594  0.904  0.750  1.0
  Mn  Mn4  1  0.500  0.000  0.251  1.0
  Mn  Mn5  1  0.000  0.500  0.749  1.0
  Cu  Cu6  1  0.500  0.500  0.500  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  Cu  Cu8  1  0.000  0.000  0.500  1.0
  Se  Se9  1  0.169  0.330  0.750  1.0
  Se  Se10  1  0.670  0.831  0.250  1.0
  Se  Se11  1  0.330  0.169  0.250  1.0
  Se  Se12  1  0.831  0.670  0.750  1.0
  O  O13  1  0.249  0.751  0.500  1.0
  O  O14  1  0.750  0.250  0.000  1.0
  O  O15  1  0.751  0.249  0.500  1.0
  O  O16  1  0.250  0.750  0.000  1.0
[/CIF]
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