The material described by Rb3ScF6 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. In the second Rb site, Rb(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. Sc(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form ScF6 octahedra that share corners with six equivalent Rb(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Rb(2), two equivalent Rb(1), and one Sc(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 Sc(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb3ScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.381
_cell_length_b   6.381
_cell_length_c   9.428
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.835
_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  0.000  0.500  0.250  1.0
  Rb  Rb1  1  0.000  0.500  0.750  1.0
  Rb  Rb2  1  0.500  0.000  0.250  1.0
  Rb  Rb3  1  0.500  0.000  0.750  1.0
  Rb  Rb4  1  0.000  0.000  0.500  1.0
  Rb  Rb5  1  0.500  0.500  0.000  1.0
  Sc  Sc6  1  0.000  0.000  0.000  1.0
  Sc  Sc7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.137  0.286  0.000  1.0
  F  F9  1  0.863  0.714  0.000  1.0
  F  F10  1  0.714  0.137  0.000  1.0
  F  F11  1  0.363  0.786  0.500  1.0
  F  F12  1  0.286  0.863  0.000  1.0
  F  F13  1  0.637  0.214  0.500  1.0
  F  F14  1  0.786  0.637  0.500  1.0
  F  F15  1  0.214  0.363  0.500  1.0
  F  F16  1  0.000  0.000  0.216  1.0
  F  F17  1  0.000  0.000  0.784  1.0
  F  F18  1  0.500  0.500  0.284  1.0
  F  F19  1  0.500  0.500  0.716  1.0
[/CIF]
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The material described by Rb3ScF6 crystallizes in the tetragonal P4/mnc space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a distorted body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. In the second Rb site, Rb(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form RbF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. Sc(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form ScF6 octahedra that share corners with six equivalent Rb(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Rb(2), two equivalent Rb(1), and one Sc(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 Sc(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Rb3ScF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.381
_cell_length_b   6.381
_cell_length_c   9.428
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   383.835
_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  0.000  0.500  0.250  1.0
  Rb  Rb1  1  0.000  0.500  0.750  1.0
  Rb  Rb2  1  0.500  0.000  0.250  1.0
  Rb  Rb3  1  0.500  0.000  0.750  1.0
  Rb  Rb4  1  0.000  0.000  0.500  1.0
  Rb  Rb5  1  0.500  0.500  0.000  1.0
  Sc  Sc6  1  0.000  0.000  0.000  1.0
  Sc  Sc7  1  0.500  0.500  0.500  1.0
  F  F8  1  0.137  0.286  0.000  1.0
  F  F9  1  0.863  0.714  0.000  1.0
  F  F10  1  0.714  0.137  0.000  1.0
  F  F11  1  0.363  0.786  0.500  1.0
  F  F12  1  0.286  0.863  0.000  1.0
  F  F13  1  0.637  0.214  0.500  1.0
  F  F14  1  0.786  0.637  0.500  1.0
  F  F15  1  0.214  0.363  0.500  1.0
  F  F16  1  0.000  0.000  0.216  1.0
  F  F17  1  0.000  0.000  0.784  1.0
  F  F18  1  0.500  0.500  0.284  1.0
  F  F19  1  0.500  0.500  0.716  1.0
[/CIF]
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