The compound described by Rb2FeI4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to one I(1), one I(2), two equivalent I(3), and two equivalent I(4) atoms. In the second Rb site, Rb(2) is bonded in a 7-coordinate geometry to one I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. Fe(1) is bonded in a tetrahedral geometry to one I(1), one I(2), one I(3), and one I(4) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Rb(1), one Rb(2), and one Fe(1) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Rb(1), two equivalent Rb(2), and one Fe(1) atom. In the third I site, I(3) is bonded to two equivalent Rb(1), two equivalent Rb(2), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing IRb4Fe square pyramids. In the fourth I site, I(4) is bonded to two equivalent Rb(1), two equivalent Rb(2), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing IRb4Fe square pyramids. is represented by the CIF card [CIF]
data_Rb2FeI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.764
_cell_length_b   8.245
_cell_length_c   10.403
_cell_angle_alpha   90.000
_cell_angle_beta   109.571
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   627.457
_cell_formula_units_Z   2
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
  Rb  Rb0  1  0.200  0.739  0.040  1.0
  Rb  Rb1  1  0.286  0.740  0.581  1.0
  Rb  Rb2  1  0.714  0.240  0.419  1.0
  Rb  Rb3  1  0.800  0.239  0.960  1.0
  Fe  Fe4  1  0.792  0.745  0.209  1.0
  Fe  Fe5  1  0.208  0.245  0.791  1.0
  I  I6  1  0.625  0.749  0.943  1.0
  I  I7  1  0.583  0.751  0.362  1.0
  I  I8  1  0.010  0.490  0.269  1.0
  I  I9  1  0.375  0.249  0.057  1.0
  I  I10  1  0.983  0.494  0.724  1.0
  I  I11  1  0.417  0.251  0.638  1.0
  I  I12  1  0.990  0.990  0.731  1.0
  I  I13  1  0.017  0.994  0.276  1.0
[/CIF]
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The compound described by Rb2FeI4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 6-coordinate geometry to one I(1), one I(2), two equivalent I(3), and two equivalent I(4) atoms. In the second Rb site, Rb(2) is bonded in a 7-coordinate geometry to one I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. Fe(1) is bonded in a tetrahedral geometry to one I(1), one I(2), one I(3), and one I(4) atom. There are four inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one Rb(1), one Rb(2), and one Fe(1) atom. In the second I site, I(2) is bonded in a 4-coordinate geometry to one Rb(1), two equivalent Rb(2), and one Fe(1) atom. In the third I site, I(3) is bonded to two equivalent Rb(1), two equivalent Rb(2), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing IRb4Fe square pyramids. In the fourth I site, I(4) is bonded to two equivalent Rb(1), two equivalent Rb(2), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing IRb4Fe square pyramids. is represented by the CIF card [CIF]
data_Rb2FeI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.764
_cell_length_b   8.245
_cell_length_c   10.403
_cell_angle_alpha   90.000
_cell_angle_beta   109.571
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   627.457
_cell_formula_units_Z   2
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
  Rb  Rb0  1  0.200  0.739  0.040  1.0
  Rb  Rb1  1  0.286  0.740  0.581  1.0
  Rb  Rb2  1  0.714  0.240  0.419  1.0
  Rb  Rb3  1  0.800  0.239  0.960  1.0
  Fe  Fe4  1  0.792  0.745  0.209  1.0
  Fe  Fe5  1  0.208  0.245  0.791  1.0
  I  I6  1  0.625  0.749  0.943  1.0
  I  I7  1  0.583  0.751  0.362  1.0
  I  I8  1  0.010  0.490  0.269  1.0
  I  I9  1  0.375  0.249  0.057  1.0
  I  I10  1  0.983  0.494  0.724  1.0
  I  I11  1  0.417  0.251  0.638  1.0
  I  I12  1  0.990  0.990  0.731  1.0
  I  I13  1  0.017  0.994  0.276  1.0
[/CIF]
.