The compound described by RbNiBr3 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 Ni(1)Br6 octahedra, faces with eight equivalent Rb(1)Br12 cuboctahedra, and faces with six equivalent Ni(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 17°. Ni(1) is bonded to six equivalent Br(1) atoms to form NiBr6 octahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with two equivalent Ni(1)Br6 octahedra. Br(1) is bonded to four equivalent Rb(1) and two equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrRb4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. is represented by the CIF file [CIF]
data_RbNiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.356
_cell_length_b   7.356
_cell_length_c   6.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   292.061
_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  0.667  0.333  0.250  1.0
  Rb  Rb1  1  0.333  0.667  0.750  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Br  Br4  1  0.682  0.841  0.250  1.0
  Br  Br5  1  0.841  0.159  0.750  1.0
  Br  Br6  1  0.159  0.841  0.250  1.0
  Br  Br7  1  0.318  0.159  0.750  1.0
  Br  Br8  1  0.841  0.682  0.750  1.0
  Br  Br9  1  0.159  0.318  0.250  1.0
[/CIF]
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The compound described by RbNiBr3 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 Ni(1)Br6 octahedra, faces with eight equivalent Rb(1)Br12 cuboctahedra, and faces with six equivalent Ni(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 17°. Ni(1) is bonded to six equivalent Br(1) atoms to form NiBr6 octahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with two equivalent Ni(1)Br6 octahedra. Br(1) is bonded to four equivalent Rb(1) and two equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing BrRb4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-71°. is represented by the CIF file [CIF]
data_RbNiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.356
_cell_length_b   7.356
_cell_length_c   6.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   292.061
_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  0.667  0.333  0.250  1.0
  Rb  Rb1  1  0.333  0.667  0.750  1.0
  Ni  Ni2  1  0.000  0.000  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  Br  Br4  1  0.682  0.841  0.250  1.0
  Br  Br5  1  0.841  0.159  0.750  1.0
  Br  Br6  1  0.159  0.841  0.250  1.0
  Br  Br7  1  0.318  0.159  0.750  1.0
  Br  Br8  1  0.841  0.682  0.750  1.0
  Br  Br9  1  0.159  0.318  0.250  1.0
[/CIF]
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