The crystal structure described by CsHf2Br9 crystallizes in the monoclinic P2/c space group. Cs(1) is bonded to two equivalent Br(1), two equivalent Br(4), four equivalent Br(2), and four equivalent Br(5) atoms to form CsBr12 cuboctahedra that share corners with four equivalent Hf(1)Br6 octahedra, edges with four equivalent Cs(1)Br12 cuboctahedra, edges with two equivalent Hf(1)Br6 octahedra, and faces with two equivalent Hf(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 10-41°. Hf(1) is bonded to one Br(1), one Br(2), one Br(3), one Br(5), and two equivalent Br(4) atoms to form HfBr6 octahedra that share corners with two equivalent Cs(1)Br12 cuboctahedra,  an edgeedge with one Cs(1)Br12 cuboctahedra,  a faceface with one Cs(1)Br12 cuboctahedra, and  a faceface with one Hf(1)Br6 octahedra. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(1) and one Hf(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Hf(1) atom. In the third Br site, Br(3) is bonded in an L-shaped geometry to two equivalent Hf(1) atoms. In the fourth Br site, Br(4) is bonded in a distorted L-shaped geometry to one Cs(1) and two equivalent Hf(1) atoms. In the fifth Br site, Br(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Hf(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsHf2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.882
_cell_length_b   10.176
_cell_length_c   13.248
_cell_angle_alpha   66.701
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   852.047
_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  0.591  0.500  0.750  1.0
  Cs  Cs1  1  0.409  0.500  0.250  1.0
  Hf  Hf2  1  0.255  0.825  0.867  1.0
  Hf  Hf3  1  0.745  0.175  0.133  1.0
  Hf  Hf4  1  0.255  0.175  0.633  1.0
  Hf  Hf5  1  0.745  0.825  0.367  1.0
  Br  Br6  1  0.100  0.794  0.044  1.0
  Br  Br7  1  0.900  0.206  0.956  1.0
  Br  Br8  1  0.100  0.206  0.456  1.0
  Br  Br9  1  0.900  0.794  0.544  1.0
  Br  Br10  1  0.106  0.613  0.844  1.0
  Br  Br11  1  0.894  0.387  0.156  1.0
  Br  Br12  1  0.106  0.387  0.656  1.0
  Br  Br13  1  0.894  0.613  0.344  1.0
  Br  Br14  1  0.963  0.000  0.750  1.0
  Br  Br15  1  0.037  0.000  0.250  1.0
  Br  Br16  1  0.406  0.085  0.843  1.0
  Br  Br17  1  0.594  0.915  0.157  1.0
  Br  Br18  1  0.406  0.915  0.657  1.0
  Br  Br19  1  0.594  0.085  0.343  1.0
  Br  Br20  1  0.574  0.707  0.943  1.0
  Br  Br21  1  0.426  0.293  0.057  1.0
  Br  Br22  1  0.574  0.293  0.557  1.0
  Br  Br23  1  0.426  0.707  0.443  1.0
[/CIF]
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The crystal structure described by CsHf2Br9 crystallizes in the monoclinic P2/c space group. Cs(1) is bonded to two equivalent Br(1), two equivalent Br(4), four equivalent Br(2), and four equivalent Br(5) atoms to form CsBr12 cuboctahedra that share corners with four equivalent Hf(1)Br6 octahedra, edges with four equivalent Cs(1)Br12 cuboctahedra, edges with two equivalent Hf(1)Br6 octahedra, and faces with two equivalent Hf(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 10-41°. Hf(1) is bonded to one Br(1), one Br(2), one Br(3), one Br(5), and two equivalent Br(4) atoms to form HfBr6 octahedra that share corners with two equivalent Cs(1)Br12 cuboctahedra,  an edgeedge with one Cs(1)Br12 cuboctahedra,  a faceface with one Cs(1)Br12 cuboctahedra, and  a faceface with one Hf(1)Br6 octahedra. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted single-bond geometry to one Cs(1) and one Hf(1) atom. In the second Br site, Br(2) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Hf(1) atom. In the third Br site, Br(3) is bonded in an L-shaped geometry to two equivalent Hf(1) atoms. In the fourth Br site, Br(4) is bonded in a distorted L-shaped geometry to one Cs(1) and two equivalent Hf(1) atoms. In the fifth Br site, Br(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1) and one Hf(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsHf2Br9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.882
_cell_length_b   10.176
_cell_length_c   13.248
_cell_angle_alpha   66.701
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   852.047
_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  0.591  0.500  0.750  1.0
  Cs  Cs1  1  0.409  0.500  0.250  1.0
  Hf  Hf2  1  0.255  0.825  0.867  1.0
  Hf  Hf3  1  0.745  0.175  0.133  1.0
  Hf  Hf4  1  0.255  0.175  0.633  1.0
  Hf  Hf5  1  0.745  0.825  0.367  1.0
  Br  Br6  1  0.100  0.794  0.044  1.0
  Br  Br7  1  0.900  0.206  0.956  1.0
  Br  Br8  1  0.100  0.206  0.456  1.0
  Br  Br9  1  0.900  0.794  0.544  1.0
  Br  Br10  1  0.106  0.613  0.844  1.0
  Br  Br11  1  0.894  0.387  0.156  1.0
  Br  Br12  1  0.106  0.387  0.656  1.0
  Br  Br13  1  0.894  0.613  0.344  1.0
  Br  Br14  1  0.963  0.000  0.750  1.0
  Br  Br15  1  0.037  0.000  0.250  1.0
  Br  Br16  1  0.406  0.085  0.843  1.0
  Br  Br17  1  0.594  0.915  0.157  1.0
  Br  Br18  1  0.406  0.915  0.657  1.0
  Br  Br19  1  0.594  0.085  0.343  1.0
  Br  Br20  1  0.574  0.707  0.943  1.0
  Br  Br21  1  0.426  0.293  0.057  1.0
  Br  Br22  1  0.574  0.293  0.557  1.0
  Br  Br23  1  0.426  0.707  0.443  1.0
[/CIF]
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