The structure described by RbScBr3 crystallizes in the hexagonal P6_3/mmc space group. Rb(1) is bonded to twelve equivalent Br(1) atoms to form RbBr12 cuboctahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, corners with six equivalent Sc(1)Br6 octahedra, faces with eight equivalent Rb(1)Br12 cuboctahedra, and faces with six equivalent Sc(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 20°. Sc(1) is bonded to six equivalent Br(1) atoms to form ScBr6 octahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with two equivalent Sc(1)Br6 octahedra. Br(1) is bonded to four equivalent Rb(1) and two equivalent Sc(1) atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. is represented by the CIF card [CIF]
data_RbScBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.140
_cell_length_b   7.751
_cell_length_c   7.752
_cell_angle_alpha   120.003
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   319.450
_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  0.667  0.333  1.0
  Rb  Rb1  1  0.750  0.333  0.667  1.0
  Sc  Sc2  1  1.000  0.000  0.000  1.0
  Sc  Sc3  1  0.500  0.000  0.000  1.0
  Br  Br4  1  0.750  0.831  0.169  1.0
  Br  Br5  1  0.250  0.169  0.831  1.0
  Br  Br6  1  0.750  0.339  0.169  1.0
  Br  Br7  1  0.250  0.661  0.830  1.0
  Br  Br8  1  0.750  0.831  0.661  1.0
  Br  Br9  1  0.250  0.169  0.339  1.0
[/CIF]
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The structure described by RbScBr3 crystallizes in the hexagonal P6_3/mmc space group. Rb(1) is bonded to twelve equivalent Br(1) atoms to form RbBr12 cuboctahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, corners with six equivalent Sc(1)Br6 octahedra, faces with eight equivalent Rb(1)Br12 cuboctahedra, and faces with six equivalent Sc(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 20°. Sc(1) is bonded to six equivalent Br(1) atoms to form ScBr6 octahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with two equivalent Sc(1)Br6 octahedra. Br(1) is bonded to four equivalent Rb(1) and two equivalent Sc(1) atoms to form a mixture of distorted corner, edge, and face-sharing BrRb4Sc2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. is represented by the CIF card [CIF]
data_RbScBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.140
_cell_length_b   7.751
_cell_length_c   7.752
_cell_angle_alpha   120.003
_cell_angle_beta   90.000
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   319.450
_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  0.667  0.333  1.0
  Rb  Rb1  1  0.750  0.333  0.667  1.0
  Sc  Sc2  1  1.000  0.000  0.000  1.0
  Sc  Sc3  1  0.500  0.000  0.000  1.0
  Br  Br4  1  0.750  0.831  0.169  1.0
  Br  Br5  1  0.250  0.169  0.831  1.0
  Br  Br6  1  0.750  0.339  0.169  1.0
  Br  Br7  1  0.250  0.661  0.830  1.0
  Br  Br8  1  0.750  0.831  0.661  1.0
  Br  Br9  1  0.250  0.169  0.339  1.0
[/CIF]
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