The material structure described by CsTiBr3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with six equivalent Ti(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Ti(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 18°. Ti(1) is bonded to six equivalent Br(1) atoms to form TiBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with two equivalent Ti(1)Br6 octahedra. Br(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.627
_cell_length_b   7.627
_cell_length_c   6.538
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   329.350
_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
  Cs  Cs0  1  0.333  0.667  0.750  1.0
  Cs  Cs1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Br  Br4  1  0.839  0.677  0.750  1.0
  Br  Br5  1  0.839  0.161  0.750  1.0
  Br  Br6  1  0.161  0.323  0.250  1.0
  Br  Br7  1  0.323  0.161  0.750  1.0
  Br  Br8  1  0.677  0.839  0.250  1.0
  Br  Br9  1  0.161  0.839  0.250  1.0
[/CIF]
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The material structure described by CsTiBr3 crystallizes in the hexagonal P6_3/mmc space group. Cs(1) is bonded to twelve equivalent Br(1) atoms to form CsBr12 cuboctahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, corners with six equivalent Ti(1)Br6 octahedra, faces with eight equivalent Cs(1)Br12 cuboctahedra, and faces with six equivalent Ti(1)Br6 octahedra. The corner-sharing octahedral tilt angles are 18°. Ti(1) is bonded to six equivalent Br(1) atoms to form TiBr6 octahedra that share corners with six equivalent Cs(1)Br12 cuboctahedra, faces with six equivalent Cs(1)Br12 cuboctahedra, and faces with two equivalent Ti(1)Br6 octahedra. Br(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsTiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.627
_cell_length_b   7.627
_cell_length_c   6.538
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   329.350
_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
  Cs  Cs0  1  0.333  0.667  0.750  1.0
  Cs  Cs1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.000  0.000  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.500  1.0
  Br  Br4  1  0.839  0.677  0.750  1.0
  Br  Br5  1  0.839  0.161  0.750  1.0
  Br  Br6  1  0.161  0.323  0.250  1.0
  Br  Br7  1  0.323  0.161  0.750  1.0
  Br  Br8  1  0.677  0.839  0.250  1.0
  Br  Br9  1  0.161  0.839  0.250  1.0
[/CIF]
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