The material structure described by Cs3Zr2I9 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent I(2) and nine equivalent I(1) atoms to form distorted CsI12 cuboctahedra that share corners with three equivalent Cs(2)I12 cuboctahedra, corners with six equivalent Cs(1)I12 cuboctahedra, corners with three equivalent Zr(1)I6 octahedra, faces with three equivalent Cs(2)I12 cuboctahedra, faces with four equivalent Cs(1)I12 cuboctahedra, and faces with four equivalent Zr(1)I6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Cs site, Cs(2) is bonded to six equivalent I(1) and six equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Cs(2)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Zr(1)I6 octahedra. Zr(1) is bonded to three equivalent I(1) and three equivalent I(2) atoms to form ZrI6 octahedra that share corners with three equivalent Cs(1)I12 cuboctahedra, faces with three equivalent Cs(2)I12 cuboctahedra, faces with four equivalent Cs(1)I12 cuboctahedra, and  a faceface with one Zr(1)I6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded to one Cs(2), three equivalent Cs(1), and one Zr(1) atom to form a mixture of distorted corner, edge, and face-sharing ICs4Zr square pyramids. In the second I site, I(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Cs3Zr2I9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.445
_cell_length_b   8.445
_cell_length_c   20.291
_cell_angle_alpha   89.998
_cell_angle_beta   90.001
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   1253.286
_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  0.067  1.0
  Cs  Cs1  1  0.667  0.333  0.567  1.0
  Cs  Cs2  1  0.667  0.333  0.933  1.0
  Cs  Cs3  1  0.333  0.667  0.433  1.0
  Cs  Cs4  1  1.000  0.000  0.250  1.0
  Cs  Cs5  1  1.000  0.000  0.750  1.0
  Zr  Zr6  1  0.667  0.333  0.172  1.0
  Zr  Zr7  1  0.333  0.667  0.672  1.0
  Zr  Zr8  1  0.333  0.667  0.828  1.0
  Zr  Zr9  1  0.667  0.333  0.328  1.0
  I  I10  1  0.830  0.660  0.090  1.0
  I  I11  1  0.170  0.830  0.590  1.0
  I  I12  1  0.660  0.830  0.590  1.0
  I  I13  1  0.340  0.170  0.090  1.0
  I  I14  1  0.830  0.170  0.090  1.0
  I  I15  1  0.170  0.340  0.910  1.0
  I  I16  1  0.170  0.830  0.909  1.0
  I  I17  1  0.170  0.340  0.590  1.0
  I  I18  1  0.660  0.830  0.910  1.0
  I  I19  1  0.340  0.170  0.410  1.0
  I  I20  1  0.830  0.660  0.410  1.0
  I  I21  1  0.830  0.170  0.410  1.0
  I  I22  1  0.497  0.994  0.250  1.0
  I  I23  1  0.503  0.497  0.750  1.0
  I  I24  1  0.994  0.497  0.750  1.0
  I  I25  1  0.006  0.503  0.250  1.0
  I  I26  1  0.497  0.503  0.250  1.0
  I  I27  1  0.503  0.006  0.750  1.0
[/CIF]
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The material structure described by Cs3Zr2I9 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded to three equivalent I(2) and nine equivalent I(1) atoms to form distorted CsI12 cuboctahedra that share corners with three equivalent Cs(2)I12 cuboctahedra, corners with six equivalent Cs(1)I12 cuboctahedra, corners with three equivalent Zr(1)I6 octahedra, faces with three equivalent Cs(2)I12 cuboctahedra, faces with four equivalent Cs(1)I12 cuboctahedra, and faces with four equivalent Zr(1)I6 octahedra. The corner-sharing octahedral tilt angles are 25°. In the second Cs site, Cs(2) is bonded to six equivalent I(1) and six equivalent I(2) atoms to form CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Cs(2)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Zr(1)I6 octahedra. Zr(1) is bonded to three equivalent I(1) and three equivalent I(2) atoms to form ZrI6 octahedra that share corners with three equivalent Cs(1)I12 cuboctahedra, faces with three equivalent Cs(2)I12 cuboctahedra, faces with four equivalent Cs(1)I12 cuboctahedra, and  a faceface with one Zr(1)I6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded to one Cs(2), three equivalent Cs(1), and one Zr(1) atom to form a mixture of distorted corner, edge, and face-sharing ICs4Zr square pyramids. In the second I site, I(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Zr(1) atoms. is represented by the CIF card [CIF]
data_Cs3Zr2I9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.445
_cell_length_b   8.445
_cell_length_c   20.291
_cell_angle_alpha   89.998
_cell_angle_beta   90.001
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   1253.286
_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  0.067  1.0
  Cs  Cs1  1  0.667  0.333  0.567  1.0
  Cs  Cs2  1  0.667  0.333  0.933  1.0
  Cs  Cs3  1  0.333  0.667  0.433  1.0
  Cs  Cs4  1  1.000  0.000  0.250  1.0
  Cs  Cs5  1  1.000  0.000  0.750  1.0
  Zr  Zr6  1  0.667  0.333  0.172  1.0
  Zr  Zr7  1  0.333  0.667  0.672  1.0
  Zr  Zr8  1  0.333  0.667  0.828  1.0
  Zr  Zr9  1  0.667  0.333  0.328  1.0
  I  I10  1  0.830  0.660  0.090  1.0
  I  I11  1  0.170  0.830  0.590  1.0
  I  I12  1  0.660  0.830  0.590  1.0
  I  I13  1  0.340  0.170  0.090  1.0
  I  I14  1  0.830  0.170  0.090  1.0
  I  I15  1  0.170  0.340  0.910  1.0
  I  I16  1  0.170  0.830  0.909  1.0
  I  I17  1  0.170  0.340  0.590  1.0
  I  I18  1  0.660  0.830  0.910  1.0
  I  I19  1  0.340  0.170  0.410  1.0
  I  I20  1  0.830  0.660  0.410  1.0
  I  I21  1  0.830  0.170  0.410  1.0
  I  I22  1  0.497  0.994  0.250  1.0
  I  I23  1  0.503  0.497  0.750  1.0
  I  I24  1  0.994  0.497  0.750  1.0
  I  I25  1  0.006  0.503  0.250  1.0
  I  I26  1  0.497  0.503  0.250  1.0
  I  I27  1  0.503  0.006  0.750  1.0
[/CIF]
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