The material structure described by KMgFe(SO4)2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 6-coordinate geometry to one Mg(1), one O(1), one O(4), and three equivalent O(7) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one O(2), one O(3), and one O(8) atom. 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 three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-53°. In the second S site, S(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-43°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one S(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one S(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mg(1) and one S(1) atom. is represented by the CIF file [CIF]
data_KMgFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.971
_cell_length_b   4.968
_cell_length_c   10.263
_cell_angle_alpha   77.388
_cell_angle_beta   77.782
_cell_angle_gamma   65.193
_symmetry_Int_Tables_number   1
_cell_volume   222.445
_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
  K  K0  1  0.060  0.084  0.603  1.0
  Mg  Mg1  1  0.897  0.885  0.300  1.0
  Fe  Fe2  1  0.997  0.998  0.971  1.0
  S  S3  1  0.601  0.592  0.163  1.0
  S  S4  1  0.391  0.395  0.818  1.0
  O  O5  1  0.257  0.724  0.827  1.0
  O  O6  1  0.268  0.715  0.161  1.0
  O  O7  1  0.724  0.259  0.161  1.0
  O  O8  1  0.717  0.278  0.830  1.0
  O  O9  1  0.248  0.242  0.935  1.0
  O  O10  1  0.741  0.735  0.045  1.0
  O  O11  1  0.358  0.352  0.686  1.0
  O  O12  1  0.658  0.644  0.291  1.0
[/CIF]
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The material structure described by KMgFe(SO4)2 crystallizes in the triclinic P1 space group. K(1) is bonded in a 6-coordinate geometry to one Mg(1), one O(1), one O(4), and three equivalent O(7) atoms. Mg(1) is bonded in a distorted trigonal non-coplanar geometry to one K(1), one O(2), one O(3), and one O(8) atom. 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 three equivalent S(1)O4 tetrahedra and corners with three equivalent S(2)O4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-53°. In the second S site, S(2) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form SO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-43°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one S(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(1), one Fe(1), and one S(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one Mg(1) and one S(1) atom. is represented by the CIF file [CIF]
data_KMgFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.971
_cell_length_b   4.968
_cell_length_c   10.263
_cell_angle_alpha   77.388
_cell_angle_beta   77.782
_cell_angle_gamma   65.193
_symmetry_Int_Tables_number   1
_cell_volume   222.445
_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
  K  K0  1  0.060  0.084  0.603  1.0
  Mg  Mg1  1  0.897  0.885  0.300  1.0
  Fe  Fe2  1  0.997  0.998  0.971  1.0
  S  S3  1  0.601  0.592  0.163  1.0
  S  S4  1  0.391  0.395  0.818  1.0
  O  O5  1  0.257  0.724  0.827  1.0
  O  O6  1  0.268  0.715  0.161  1.0
  O  O7  1  0.724  0.259  0.161  1.0
  O  O8  1  0.717  0.278  0.830  1.0
  O  O9  1  0.248  0.242  0.935  1.0
  O  O10  1  0.741  0.735  0.045  1.0
  O  O11  1  0.358  0.352  0.686  1.0
  O  O12  1  0.658  0.644  0.291  1.0
[/CIF]
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