The crystal structure described by K(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. K(1) is bonded in an octahedral geometry to two equivalent Zr(2) and four equivalent Zr(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one K(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedral tilt angles range from 0-48°. In the second Zr site, Zr(2) is bonded to one K(1), one I(5), two equivalent I(1), and two equivalent I(3) atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedral tilt angles range from 0-48°. There are five inequivalent I sites. In the first I site, I(4) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the second I site, I(5) is bonded in a distorted T-shaped geometry to one Zr(2) and two equivalent Zr(1) atoms. In the third I site, I(1) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the fourth I site, I(2) is bonded in an L-shaped geometry to two equivalent Zr(1) atoms. In the fifth I site, I(3) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. is represented by the CIF card [CIF]
data_K(Zr3I7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.149
_cell_length_b   11.149
_cell_length_c   13.457
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.520
_symmetry_Int_Tables_number   1
_cell_volume   1658.213
_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
  K  K0  1  0.000  0.000  0.500  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.949  0.196  0.625  1.0
  Zr  Zr3  1  0.304  0.551  0.125  1.0
  Zr  Zr4  1  0.551  0.304  0.125  1.0
  Zr  Zr5  1  0.804  0.051  0.375  1.0
  Zr  Zr6  1  0.341  0.341  0.883  1.0
  Zr  Zr7  1  0.159  0.159  0.383  1.0
  Zr  Zr8  1  0.196  0.949  0.625  1.0
  Zr  Zr9  1  0.841  0.841  0.617  1.0
  Zr  Zr10  1  0.449  0.696  0.875  1.0
  Zr  Zr11  1  0.696  0.449  0.875  1.0
  Zr  Zr12  1  0.659  0.659  0.117  1.0
  Zr  Zr13  1  0.051  0.804  0.375  1.0
  I  I14  1  0.117  0.365  0.508  1.0
  I  I15  1  0.750  0.250  0.000  1.0
  I  I16  1  0.750  0.250  0.500  1.0
  I  I17  1  0.535  0.287  0.749  1.0
  I  I18  1  0.403  0.903  0.750  1.0
  I  I19  1  0.842  0.842  0.237  1.0
  I  I20  1  0.365  0.117  0.508  1.0
  I  I21  1  0.383  0.135  0.008  1.0
  I  I22  1  0.342  0.342  0.263  1.0
  I  I23  1  0.903  0.403  0.750  1.0
  I  I24  1  0.250  0.750  0.000  1.0
  I  I25  1  0.213  0.965  0.249  1.0
  I  I26  1  0.658  0.658  0.737  1.0
  I  I27  1  0.635  0.883  0.492  1.0
  I  I28  1  0.465  0.713  0.251  1.0
  I  I29  1  0.158  0.158  0.763  1.0
  I  I30  1  0.713  0.465  0.251  1.0
  I  I31  1  0.135  0.383  0.008  1.0
  I  I32  1  0.250  0.750  0.500  1.0
  I  I33  1  0.787  0.035  0.751  1.0
  I  I34  1  0.965  0.213  0.249  1.0
  I  I35  1  0.097  0.597  0.250  1.0
  I  I36  1  0.035  0.787  0.751  1.0
  I  I37  1  0.883  0.635  0.492  1.0
  I  I38  1  0.287  0.535  0.749  1.0
  I  I39  1  0.617  0.865  0.992  1.0
  I  I40  1  0.597  0.097  0.250  1.0
  I  I41  1  0.865  0.617  0.992  1.0
[/CIF]
.
The crystal structure described by K(Zr3I7)2 crystallizes in the orthorhombic Cmce space group. K(1) is bonded in an octahedral geometry to two equivalent Zr(2) and four equivalent Zr(1) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one K(1), one I(1), one I(2), one I(3), one I(4), and one I(5) atom to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedral tilt angles range from 0-48°. In the second Zr site, Zr(2) is bonded to one K(1), one I(5), two equivalent I(1), and two equivalent I(3) atoms to form a mixture of corner and edge-sharing ZrKI5 octahedra. The corner-sharing octahedral tilt angles range from 0-48°. There are five inequivalent I sites. In the first I site, I(4) is bonded in a bent 120 degrees geometry to two equivalent Zr(1) atoms. In the second I site, I(5) is bonded in a distorted T-shaped geometry to one Zr(2) and two equivalent Zr(1) atoms. In the third I site, I(1) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. In the fourth I site, I(2) is bonded in an L-shaped geometry to two equivalent Zr(1) atoms. In the fifth I site, I(3) is bonded in an L-shaped geometry to one Zr(1) and one Zr(2) atom. is represented by the CIF card [CIF]
data_K(Zr3I7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.149
_cell_length_b   11.149
_cell_length_c   13.457
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.520
_symmetry_Int_Tables_number   1
_cell_volume   1658.213
_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
  K  K0  1  0.000  0.000  0.500  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.949  0.196  0.625  1.0
  Zr  Zr3  1  0.304  0.551  0.125  1.0
  Zr  Zr4  1  0.551  0.304  0.125  1.0
  Zr  Zr5  1  0.804  0.051  0.375  1.0
  Zr  Zr6  1  0.341  0.341  0.883  1.0
  Zr  Zr7  1  0.159  0.159  0.383  1.0
  Zr  Zr8  1  0.196  0.949  0.625  1.0
  Zr  Zr9  1  0.841  0.841  0.617  1.0
  Zr  Zr10  1  0.449  0.696  0.875  1.0
  Zr  Zr11  1  0.696  0.449  0.875  1.0
  Zr  Zr12  1  0.659  0.659  0.117  1.0
  Zr  Zr13  1  0.051  0.804  0.375  1.0
  I  I14  1  0.117  0.365  0.508  1.0
  I  I15  1  0.750  0.250  0.000  1.0
  I  I16  1  0.750  0.250  0.500  1.0
  I  I17  1  0.535  0.287  0.749  1.0
  I  I18  1  0.403  0.903  0.750  1.0
  I  I19  1  0.842  0.842  0.237  1.0
  I  I20  1  0.365  0.117  0.508  1.0
  I  I21  1  0.383  0.135  0.008  1.0
  I  I22  1  0.342  0.342  0.263  1.0
  I  I23  1  0.903  0.403  0.750  1.0
  I  I24  1  0.250  0.750  0.000  1.0
  I  I25  1  0.213  0.965  0.249  1.0
  I  I26  1  0.658  0.658  0.737  1.0
  I  I27  1  0.635  0.883  0.492  1.0
  I  I28  1  0.465  0.713  0.251  1.0
  I  I29  1  0.158  0.158  0.763  1.0
  I  I30  1  0.713  0.465  0.251  1.0
  I  I31  1  0.135  0.383  0.008  1.0
  I  I32  1  0.250  0.750  0.500  1.0
  I  I33  1  0.787  0.035  0.751  1.0
  I  I34  1  0.965  0.213  0.249  1.0
  I  I35  1  0.097  0.597  0.250  1.0
  I  I36  1  0.035  0.787  0.751  1.0
  I  I37  1  0.883  0.635  0.492  1.0
  I  I38  1  0.287  0.535  0.749  1.0
  I  I39  1  0.617  0.865  0.992  1.0
  I  I40  1  0.597  0.097  0.250  1.0
  I  I41  1  0.865  0.617  0.992  1.0
[/CIF]
.