The material described by MgFe2(SeO5)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Se(1)O4 tetrahedra, and corners with two equivalent Se(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form SeO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Se site, Se(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form SeO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Se(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Se(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one Se(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.598
_cell_length_b   5.599
_cell_length_c   7.783
_cell_angle_alpha   110.992
_cell_angle_beta   110.990
_cell_angle_gamma   100.664
_symmetry_Int_Tables_number   1
_cell_volume   198.434
_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
  Mg  Mg0  1  0.442  0.058  0.250  1.0
  Fe  Fe1  1  0.004  0.998  0.505  1.0
  Fe  Fe2  1  0.502  0.496  0.995  1.0
  Se  Se3  1  0.091  0.409  0.250  1.0
  Se  Se4  1  0.899  0.601  0.750  1.0
  O  O5  1  0.223  0.285  0.088  1.0
  O  O6  1  0.215  0.277  0.412  1.0
  O  O7  1  0.761  0.682  0.910  1.0
  O  O8  1  0.818  0.739  0.590  1.0
  O  O9  1  0.203  0.753  0.358  1.0
  O  O10  1  0.747  0.297  0.143  1.0
  O  O11  1  0.783  0.263  0.582  1.0
  O  O12  1  0.237  0.717  0.918  1.0
  O  O13  1  0.671  0.829  0.250  1.0
  O  O14  1  0.320  0.180  0.750  1.0
[/CIF]
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The material described by MgFe2(SeO5)2 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Se(1)O4 tetrahedra, and corners with two equivalent Se(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form SeO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Se site, Se(2) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form SeO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-49°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one Fe(1), and one Se(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Se(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one Se(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mg(1), one Fe(1), and one Se(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Fe(1) atoms. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe2(SeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.598
_cell_length_b   5.599
_cell_length_c   7.783
_cell_angle_alpha   110.992
_cell_angle_beta   110.990
_cell_angle_gamma   100.664
_symmetry_Int_Tables_number   1
_cell_volume   198.434
_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
  Mg  Mg0  1  0.442  0.058  0.250  1.0
  Fe  Fe1  1  0.004  0.998  0.505  1.0
  Fe  Fe2  1  0.502  0.496  0.995  1.0
  Se  Se3  1  0.091  0.409  0.250  1.0
  Se  Se4  1  0.899  0.601  0.750  1.0
  O  O5  1  0.223  0.285  0.088  1.0
  O  O6  1  0.215  0.277  0.412  1.0
  O  O7  1  0.761  0.682  0.910  1.0
  O  O8  1  0.818  0.739  0.590  1.0
  O  O9  1  0.203  0.753  0.358  1.0
  O  O10  1  0.747  0.297  0.143  1.0
  O  O11  1  0.783  0.263  0.582  1.0
  O  O12  1  0.237  0.717  0.918  1.0
  O  O13  1  0.671  0.829  0.250  1.0
  O  O14  1  0.320  0.180  0.750  1.0
[/CIF]
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