The structure described by RbTiBr3 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form RbBr12 cuboctahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, corners with three equivalent Ti(1)Br6 octahedra, corners with three equivalent Ti(2)Br6 octahedra, faces with eight equivalent Rb(1)Br12 cuboctahedra, faces with three equivalent Ti(1)Br6 octahedra, and faces with three equivalent Ti(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form TiBr6 octahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with two equivalent Ti(2)Br6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form TiBr6 octahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with two equivalent Ti(1)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to four equivalent Rb(1), one Ti(1), and one Ti(2) atom. In the second Br site, Br(2) is bonded to four equivalent Rb(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner and edge-sharing BrRb4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. is represented by the CIF card [CIF]
data_RbTiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.503
_cell_length_b   7.517
_cell_length_c   6.458
_cell_angle_alpha   89.809
_cell_angle_beta   90.015
_cell_angle_gamma   119.934
_symmetry_Int_Tables_number   1
_cell_volume   315.619
_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
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  1.000  1.000  0.500  1.0
  Br  Br4  1  0.670  0.837  0.247  1.0
  Br  Br5  1  0.834  0.164  0.753  1.0
  Br  Br6  1  0.166  0.836  0.247  1.0
  Br  Br7  1  0.330  0.163  0.753  1.0
  Br  Br8  1  0.166  0.331  0.248  1.0
  Br  Br9  1  0.834  0.669  0.752  1.0
[/CIF]
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The structure described by RbTiBr3 crystallizes in the monoclinic C2/m space group. Rb(1) is bonded to four equivalent Br(2) and eight equivalent Br(1) atoms to form RbBr12 cuboctahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, corners with three equivalent Ti(1)Br6 octahedra, corners with three equivalent Ti(2)Br6 octahedra, faces with eight equivalent Rb(1)Br12 cuboctahedra, faces with three equivalent Ti(1)Br6 octahedra, and faces with three equivalent Ti(2)Br6 octahedra. The corner-sharing octahedral tilt angles range from 18-20°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form TiBr6 octahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with two equivalent Ti(2)Br6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent Br(2) and four equivalent Br(1) atoms to form TiBr6 octahedra that share corners with six equivalent Rb(1)Br12 cuboctahedra, faces with six equivalent Rb(1)Br12 cuboctahedra, and faces with two equivalent Ti(1)Br6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 6-coordinate geometry to four equivalent Rb(1), one Ti(1), and one Ti(2) atom. In the second Br site, Br(2) is bonded to four equivalent Rb(1), one Ti(1), and one Ti(2) atom to form a mixture of distorted corner and edge-sharing BrRb4Ti2 octahedra. The corner-sharing octahedral tilt angles range from 0-68°. is represented by the CIF card [CIF]
data_RbTiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.503
_cell_length_b   7.517
_cell_length_c   6.458
_cell_angle_alpha   89.809
_cell_angle_beta   90.015
_cell_angle_gamma   119.934
_symmetry_Int_Tables_number   1
_cell_volume   315.619
_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
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  1.000  1.000  0.500  1.0
  Br  Br4  1  0.670  0.837  0.247  1.0
  Br  Br5  1  0.834  0.164  0.753  1.0
  Br  Br6  1  0.166  0.836  0.247  1.0
  Br  Br7  1  0.330  0.163  0.753  1.0
  Br  Br8  1  0.166  0.331  0.248  1.0
  Br  Br9  1  0.834  0.669  0.752  1.0
[/CIF]
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