The compound described by Rb3FeCl5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 10-coordinate geometry to two equivalent Cl(2) and eight equivalent Cl(1) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent Cl(2) and six equivalent Cl(1) atoms. Fe(1) is bonded in a tetrahedral geometry to four equivalent Cl(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1), three equivalent Rb(2), and one Fe(1) atom. In the second Cl site, Cl(2) is bonded to two equivalent Rb(1) and four equivalent Rb(2) atoms to form corner-sharing ClRb6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. is represented by the CIF file [CIF]
data_Rb3FeCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.859
_cell_length_b   8.859
_cell_length_c   9.415
_cell_angle_alpha   118.066
_cell_angle_beta   118.066
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   551.594
_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  0.250  0.250  0.500  1.0
  Rb  Rb1  1  0.750  0.750  0.500  1.0
  Rb  Rb2  1  0.661  0.161  0.000  1.0
  Rb  Rb3  1  0.339  0.839  0.000  1.0
  Rb  Rb4  1  0.839  0.661  0.000  1.0
  Rb  Rb5  1  0.161  0.339  0.000  1.0
  Fe  Fe6  1  0.250  0.750  0.500  1.0
  Fe  Fe7  1  0.750  0.250  0.500  1.0
  Cl  Cl8  1  0.301  0.801  0.309  1.0
  Cl  Cl9  1  0.699  0.199  0.691  1.0
  Cl  Cl10  1  0.007  0.507  0.309  1.0
  Cl  Cl11  1  0.507  0.301  0.309  1.0
  Cl  Cl12  1  0.199  0.993  0.691  1.0
  Cl  Cl13  1  0.993  0.493  0.691  1.0
  Cl  Cl14  1  0.493  0.699  0.691  1.0
  Cl  Cl15  1  0.801  0.007  0.309  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by Rb3FeCl5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 10-coordinate geometry to two equivalent Cl(2) and eight equivalent Cl(1) atoms. In the second Rb site, Rb(2) is bonded in a 8-coordinate geometry to two equivalent Cl(2) and six equivalent Cl(1) atoms. Fe(1) is bonded in a tetrahedral geometry to four equivalent Cl(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 6-coordinate geometry to two equivalent Rb(1), three equivalent Rb(2), and one Fe(1) atom. In the second Cl site, Cl(2) is bonded to two equivalent Rb(1) and four equivalent Rb(2) atoms to form corner-sharing ClRb6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. is represented by the CIF file [CIF]
data_Rb3FeCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.859
_cell_length_b   8.859
_cell_length_c   9.415
_cell_angle_alpha   118.066
_cell_angle_beta   118.066
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   551.594
_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  0.250  0.250  0.500  1.0
  Rb  Rb1  1  0.750  0.750  0.500  1.0
  Rb  Rb2  1  0.661  0.161  0.000  1.0
  Rb  Rb3  1  0.339  0.839  0.000  1.0
  Rb  Rb4  1  0.839  0.661  0.000  1.0
  Rb  Rb5  1  0.161  0.339  0.000  1.0
  Fe  Fe6  1  0.250  0.750  0.500  1.0
  Fe  Fe7  1  0.750  0.250  0.500  1.0
  Cl  Cl8  1  0.301  0.801  0.309  1.0
  Cl  Cl9  1  0.699  0.199  0.691  1.0
  Cl  Cl10  1  0.007  0.507  0.309  1.0
  Cl  Cl11  1  0.507  0.301  0.309  1.0
  Cl  Cl12  1  0.199  0.993  0.691  1.0
  Cl  Cl13  1  0.993  0.493  0.691  1.0
  Cl  Cl14  1  0.493  0.699  0.691  1.0
  Cl  Cl15  1  0.801  0.007  0.309  1.0
  Cl  Cl16  1  0.000  0.000  0.000  1.0
  Cl  Cl17  1  0.500  0.500  0.000  1.0
[/CIF]
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