The compound described by CsCrI3 crystallizes in the orthorhombic Pbcn space group. Cs(1) is bonded to four equivalent I(2) and eight equivalent I(1) atoms to form distorted CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Cr(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Cr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 13-24°. Cr(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form CrI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Cr(1)I6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Cr(1) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_CsCrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.045
_cell_length_b   8.288
_cell_length_c   14.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   823.959
_cell_formula_units_Z   4
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  0.750  0.000  0.666  1.0
  Cs  Cs1  1  0.250  0.000  0.334  1.0
  Cs  Cs2  1  0.750  0.500  0.166  1.0
  Cs  Cs3  1  0.250  0.500  0.834  1.0
  Cr  Cr4  1  0.500  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Cr  Cr6  1  0.000  0.500  0.500  1.0
  Cr  Cr7  1  0.500  0.500  0.500  1.0
  I  I8  1  0.285  0.756  0.083  1.0
  I  I9  1  0.715  0.256  0.417  1.0
  I  I10  1  0.215  0.244  0.083  1.0
  I  I11  1  0.785  0.756  0.917  1.0
  I  I12  1  0.285  0.744  0.583  1.0
  I  I13  1  0.715  0.244  0.917  1.0
  I  I14  1  0.750  0.000  0.156  1.0
  I  I15  1  0.215  0.256  0.583  1.0
  I  I16  1  0.250  0.500  0.344  1.0
  I  I17  1  0.750  0.500  0.656  1.0
  I  I18  1  0.250  0.000  0.844  1.0
  I  I19  1  0.785  0.744  0.417  1.0
[/CIF]
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The compound described by CsCrI3 crystallizes in the orthorhombic Pbcn space group. Cs(1) is bonded to four equivalent I(2) and eight equivalent I(1) atoms to form distorted CsI12 cuboctahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, corners with six equivalent Cr(1)I6 octahedra, faces with eight equivalent Cs(1)I12 cuboctahedra, and faces with six equivalent Cr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 13-24°. Cr(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form CrI6 octahedra that share corners with six equivalent Cs(1)I12 cuboctahedra, faces with six equivalent Cs(1)I12 cuboctahedra, and faces with two equivalent Cr(1)I6 octahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Cr(1) atoms. In the second I site, I(2) is bonded in a 2-coordinate geometry to four equivalent Cs(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_CsCrI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.045
_cell_length_b   8.288
_cell_length_c   14.112
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   823.959
_cell_formula_units_Z   4
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  0.750  0.000  0.666  1.0
  Cs  Cs1  1  0.250  0.000  0.334  1.0
  Cs  Cs2  1  0.750  0.500  0.166  1.0
  Cs  Cs3  1  0.250  0.500  0.834  1.0
  Cr  Cr4  1  0.500  0.000  0.000  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Cr  Cr6  1  0.000  0.500  0.500  1.0
  Cr  Cr7  1  0.500  0.500  0.500  1.0
  I  I8  1  0.285  0.756  0.083  1.0
  I  I9  1  0.715  0.256  0.417  1.0
  I  I10  1  0.215  0.244  0.083  1.0
  I  I11  1  0.785  0.756  0.917  1.0
  I  I12  1  0.285  0.744  0.583  1.0
  I  I13  1  0.715  0.244  0.917  1.0
  I  I14  1  0.750  0.000  0.156  1.0
  I  I15  1  0.215  0.256  0.583  1.0
  I  I16  1  0.250  0.500  0.344  1.0
  I  I17  1  0.750  0.500  0.656  1.0
  I  I18  1  0.250  0.000  0.844  1.0
  I  I19  1  0.785  0.744  0.417  1.0
[/CIF]
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