The material structure described by Rb3Sb2Br9 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to six equivalent Br(1) and six equivalent Br(2) atoms to form RbBr12 cuboctahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, corners with six equivalent Rb(2)Br12 cuboctahedra, faces with six equivalent Rb(2)Br12 cuboctahedra, and faces with six equivalent Sb(1)Br6 octahedra. In the second Rb site, Rb(2) is bonded to three equivalent Br(2) and nine equivalent Br(1) atoms to form RbBr12 cuboctahedra that share corners with three equivalent Rb(1)Br12 cuboctahedra, corners with nine equivalent Rb(2)Br12 cuboctahedra, faces with three equivalent Rb(1)Br12 cuboctahedra, faces with three equivalent Rb(2)Br12 cuboctahedra, and faces with five equivalent Sb(1)Br6 octahedra. Sb(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form SbBr6 octahedra that share corners with three equivalent Sb(1)Br6 octahedra, faces with three equivalent Rb(1)Br12 cuboctahedra, and faces with five equivalent Rb(2)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Rb(1), three equivalent Rb(2), and one Sb(1) atom. In the second Br site, Br(2) is bonded to two equivalent Rb(1), two equivalent Rb(2), and two equivalent Sb(1) atoms to form a mixture of corner and face-sharing BrRb4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_Rb3Sb2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.853
_cell_length_b   7.853
_cell_length_c   9.705
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   518.279
_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  1.000  1.000  1.000  1.0
  Rb  Rb1  1  0.667  0.333  0.667  1.0
  Rb  Rb2  1  0.333  0.667  0.333  1.0
  Sb  Sb3  1  0.667  0.333  0.191  1.0
  Sb  Sb4  1  0.333  0.667  0.809  1.0
  Br  Br5  1  0.831  0.169  0.340  1.0
  Br  Br6  1  0.831  0.663  0.340  1.0
  Br  Br7  1  0.337  0.169  0.340  1.0
  Br  Br8  1  0.663  0.831  0.660  1.0
  Br  Br9  1  0.169  0.337  0.660  1.0
  Br  Br10  1  0.500  0.500  1.000  1.0
  Br  Br11  1  0.500  0.000  1.000  1.0
  Br  Br12  1  1.000  0.500  1.000  1.0
  Br  Br13  1  0.169  0.831  0.660  1.0
[/CIF]
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The material structure described by Rb3Sb2Br9 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded to six equivalent Br(1) and six equivalent Br(2) atoms to form RbBr12 cuboctahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, corners with six equivalent Rb(2)Br12 cuboctahedra, faces with six equivalent Rb(2)Br12 cuboctahedra, and faces with six equivalent Sb(1)Br6 octahedra. In the second Rb site, Rb(2) is bonded to three equivalent Br(2) and nine equivalent Br(1) atoms to form RbBr12 cuboctahedra that share corners with three equivalent Rb(1)Br12 cuboctahedra, corners with nine equivalent Rb(2)Br12 cuboctahedra, faces with three equivalent Rb(1)Br12 cuboctahedra, faces with three equivalent Rb(2)Br12 cuboctahedra, and faces with five equivalent Sb(1)Br6 octahedra. Sb(1) is bonded to three equivalent Br(1) and three equivalent Br(2) atoms to form SbBr6 octahedra that share corners with three equivalent Sb(1)Br6 octahedra, faces with three equivalent Rb(1)Br12 cuboctahedra, and faces with five equivalent Rb(2)Br12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Rb(1), three equivalent Rb(2), and one Sb(1) atom. In the second Br site, Br(2) is bonded to two equivalent Rb(1), two equivalent Rb(2), and two equivalent Sb(1) atoms to form a mixture of corner and face-sharing BrRb4Sb2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_Rb3Sb2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.853
_cell_length_b   7.853
_cell_length_c   9.705
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   518.279
_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  1.000  1.000  1.000  1.0
  Rb  Rb1  1  0.667  0.333  0.667  1.0
  Rb  Rb2  1  0.333  0.667  0.333  1.0
  Sb  Sb3  1  0.667  0.333  0.191  1.0
  Sb  Sb4  1  0.333  0.667  0.809  1.0
  Br  Br5  1  0.831  0.169  0.340  1.0
  Br  Br6  1  0.831  0.663  0.340  1.0
  Br  Br7  1  0.337  0.169  0.340  1.0
  Br  Br8  1  0.663  0.831  0.660  1.0
  Br  Br9  1  0.169  0.337  0.660  1.0
  Br  Br10  1  0.500  0.500  1.000  1.0
  Br  Br11  1  0.500  0.000  1.000  1.0
  Br  Br12  1  1.000  0.500  1.000  1.0
  Br  Br13  1  0.169  0.831  0.660  1.0
[/CIF]
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