The material structure described by Rb3FeF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent F(1) and four equivalent F(2) atoms to form distorted RbF8 hexagonal bipyramids that share corners with four equivalent Rb(1)F8 hexagonal bipyramids, edges with six equivalent Rb(1)F8 hexagonal bipyramids, and edges with four equivalent Fe(1)F6 octahedra. In the second Rb site, Rb(2) is bonded in a linear geometry to two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share edges with eight equivalent Rb(1)F8 hexagonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Rb(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Rb(2), four equivalent Rb(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Rb3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.647
_cell_length_b   6.647
_cell_length_c   6.647
_cell_angle_alpha   120.851
_cell_angle_beta   120.851
_cell_angle_gamma   88.532
_symmetry_Int_Tables_number   1
_cell_volume   204.882
_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
  Rb  Rb0  1  0.750  0.250  0.500  1.0
  Rb  Rb1  1  0.250  0.750  0.500  1.0
  Rb  Rb2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.000  0.296  0.296  1.0
  F  F5  1  0.000  0.704  0.704  1.0
  F  F6  1  0.296  0.000  0.296  1.0
  F  F7  1  0.704  0.000  0.704  1.0
  F  F8  1  0.214  0.214  0.000  1.0
  F  F9  1  0.786  0.786  0.000  1.0
[/CIF]
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The material structure described by Rb3FeF6 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to four equivalent F(1) and four equivalent F(2) atoms to form distorted RbF8 hexagonal bipyramids that share corners with four equivalent Rb(1)F8 hexagonal bipyramids, edges with six equivalent Rb(1)F8 hexagonal bipyramids, and edges with four equivalent Fe(1)F6 octahedra. In the second Rb site, Rb(2) is bonded in a linear geometry to two equivalent F(2) atoms. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share edges with eight equivalent Rb(1)F8 hexagonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Rb(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a 6-coordinate geometry to one Rb(2), four equivalent Rb(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Rb3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.647
_cell_length_b   6.647
_cell_length_c   6.647
_cell_angle_alpha   120.851
_cell_angle_beta   120.851
_cell_angle_gamma   88.532
_symmetry_Int_Tables_number   1
_cell_volume   204.882
_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
  Rb  Rb0  1  0.750  0.250  0.500  1.0
  Rb  Rb1  1  0.250  0.750  0.500  1.0
  Rb  Rb2  1  0.500  0.500  0.000  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.000  0.296  0.296  1.0
  F  F5  1  0.000  0.704  0.704  1.0
  F  F6  1  0.296  0.000  0.296  1.0
  F  F7  1  0.704  0.000  0.704  1.0
  F  F8  1  0.214  0.214  0.000  1.0
  F  F9  1  0.786  0.786  0.000  1.0
[/CIF]
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