The material structure described by CsMgFe(SO4)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 9-coordinate geometry to one O(3), one O(6), one O(8), three equivalent O(4), and three equivalent O(5) atoms. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) 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(3), one O(5), 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 40-41°. In the second S site, S(2) is bonded to one O(1), one O(2), one O(4), 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 are 50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(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(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cs(1), one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to three equivalent Cs(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cs(1), one Mg(1), one Fe(1), and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Cs(1), one Mg(1), one Fe(1), and one S(1) atom. is represented by the CIF card [CIF]
data_CsMgFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.186
_cell_length_b   5.187
_cell_length_c   9.130
_cell_angle_alpha   89.990
_cell_angle_beta   89.992
_cell_angle_gamma   120.010
_symmetry_Int_Tables_number   1
_cell_volume   212.674
_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
  Cs  Cs0  1  0.001  1.000  0.473  1.0
  Mg  Mg1  1  0.334  0.666  0.934  1.0
  Fe  Fe2  1  0.001  0.000  0.018  1.0
  S  S3  1  0.333  0.667  0.209  1.0
  S  S4  1  0.667  0.333  0.793  1.0
  O  O5  1  0.656  0.055  0.851  1.0
  O  O6  1  0.401  0.344  0.851  1.0
  O  O7  1  0.077  0.389  0.145  1.0
  O  O8  1  0.667  0.333  0.633  1.0
  O  O9  1  0.334  0.666  0.369  1.0
  O  O10  1  0.311  0.923  0.145  1.0
  O  O11  1  0.946  0.599  0.851  1.0
  O  O12  1  0.610  0.688  0.143  1.0
[/CIF]
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The material structure described by CsMgFe(SO4)2 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 9-coordinate geometry to one O(3), one O(6), one O(8), three equivalent O(4), and three equivalent O(5) atoms. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(6), one O(7), and one O(8) 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(3), one O(5), 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 40-41°. In the second S site, S(2) is bonded to one O(1), one O(2), one O(4), 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 are 50°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(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(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Cs(1), one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to three equivalent Cs(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one S(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Cs(1), one Mg(1), one Fe(1), and one S(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Cs(1), one Mg(1), one Fe(1), and one S(1) atom. is represented by the CIF card [CIF]
data_CsMgFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.186
_cell_length_b   5.187
_cell_length_c   9.130
_cell_angle_alpha   89.990
_cell_angle_beta   89.992
_cell_angle_gamma   120.010
_symmetry_Int_Tables_number   1
_cell_volume   212.674
_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
  Cs  Cs0  1  0.001  1.000  0.473  1.0
  Mg  Mg1  1  0.334  0.666  0.934  1.0
  Fe  Fe2  1  0.001  0.000  0.018  1.0
  S  S3  1  0.333  0.667  0.209  1.0
  S  S4  1  0.667  0.333  0.793  1.0
  O  O5  1  0.656  0.055  0.851  1.0
  O  O6  1  0.401  0.344  0.851  1.0
  O  O7  1  0.077  0.389  0.145  1.0
  O  O8  1  0.667  0.333  0.633  1.0
  O  O9  1  0.334  0.666  0.369  1.0
  O  O10  1  0.311  0.923  0.145  1.0
  O  O11  1  0.946  0.599  0.851  1.0
  O  O12  1  0.610  0.688  0.143  1.0
[/CIF]
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