The material described by KBa2I5 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(3), two equivalent I(4), and two equivalent I(5) atoms. In the second Ba site, Ba(2) is bonded to one I(2), one I(3), one I(4), two equivalent I(1), and two equivalent I(5) atoms to form distorted edge-sharing BaI7 pentagonal bipyramids. There are five inequivalent I sites. In the first I site, I(1) is bonded to two equivalent K(1) and two equivalent Ba(2) atoms to form distorted IK2Ba2 trigonal pyramids that share corners with two equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids, corners with two equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids, corners with four equivalent I(5)Ba4 trigonal pyramids,  an edgeedge with one I(4)K2Ba3 square pyramid, edges with two equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids, and  an edgeedge with one I(1)K2Ba2 trigonal pyramid. In the second I site, I(2) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form distorted IK2Ba3 trigonal bipyramids that share  a cornercorner with one I(3)K2Ba3 square pyramid, corners with five equivalent I(4)K2Ba3 square pyramids, corners with four equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids, edges with two equivalent I(4)K2Ba3 square pyramids, edges with four equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(5)Ba4 trigonal pyramids, and edges with two equivalent I(1)K2Ba2 trigonal pyramids. In the third I site, I(3) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form IK2Ba3 square pyramids that share corners with four equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids,  a cornercorner with one I(2)K2Ba3 trigonal bipyramid, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids,  an edgeedge with one I(4)K2Ba3 square pyramid, edges with four equivalent I(2)K2Ba3 trigonal bipyramids, edges with two equivalent I(5)Ba4 trigonal pyramids, edges with two equivalent I(1)K2Ba2 trigonal pyramids, and  a faceface with one I(4)K2Ba3 square pyramid. In the fourth I site, I(4) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form IK2Ba3 square pyramids that share corners with four equivalent I(3)K2Ba3 square pyramids, corners with five equivalent I(2)K2Ba3 trigonal bipyramids, corners with four equivalent I(5)Ba4 trigonal pyramids, corners with four equivalent I(1)K2Ba2 trigonal pyramids,  an edgeedge with one I(3)K2Ba3 square pyramid, edges with two equivalent I(4)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids,  an edgeedge with one I(5)Ba4 trigonal pyramid,  an edgeedge with one I(1)K2Ba2 trigonal pyramid, and  a faceface with one I(3)K2Ba3 square pyramid. In the fifth I site, I(5) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form distorted IBa4 trigonal pyramids that share corners with two equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids, corners with two equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with four equivalent I(1)K2Ba2 trigonal pyramids,  an edgeedge with one I(4)K2Ba3 square pyramid, edges with two equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids, and  an edgeedge with one I(5)Ba4 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBa2I5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.324
_cell_length_b   10.383
_cell_length_c   14.951
_cell_angle_alpha   89.714
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1447.374
_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
  K  K0  1  0.025  0.500  0.323  1.0
  K  K1  1  0.975  0.500  0.677  1.0
  K  K2  1  0.525  0.500  0.177  1.0
  K  K3  1  0.475  0.500  0.823  1.0
  Ba  Ba4  1  0.027  0.000  0.322  1.0
  Ba  Ba5  1  0.973  1.000  0.678  1.0
  Ba  Ba6  1  0.527  1.000  0.178  1.0
  Ba  Ba7  1  0.473  0.000  0.822  1.0
  Ba  Ba8  1  0.078  0.254  0.007  1.0
  Ba  Ba9  1  0.922  0.746  0.993  1.0
  Ba  Ba10  1  0.578  0.746  0.493  1.0
  Ba  Ba11  1  0.422  0.254  0.507  1.0
  I  I12  1  0.167  0.542  0.100  1.0
  I  I13  1  0.833  0.458  0.900  1.0
  I  I14  1  0.667  0.458  0.400  1.0
  I  I15  1  0.333  0.542  0.600  1.0
  I  I16  1  0.830  0.225  0.184  1.0
  I  I17  1  0.170  0.775  0.816  1.0
  I  I18  1  0.330  0.775  0.316  1.0
  I  I19  1  0.670  0.225  0.684  1.0
  I  I20  1  0.304  0.238  0.280  1.0
  I  I21  1  0.696  0.762  0.720  1.0
  I  I22  1  0.804  0.762  0.220  1.0
  I  I23  1  0.196  0.238  0.780  1.0
  I  I24  1  0.462  0.231  0.002  1.0
  I  I25  1  0.538  0.769  0.998  1.0
  I  I26  1  0.962  0.769  0.498  1.0
  I  I27  1  0.038  0.231  0.502  1.0
  I  I28  1  0.665  0.043  0.402  1.0
  I  I29  1  0.335  0.957  0.598  1.0
  I  I30  1  0.165  0.957  0.098  1.0
  I  I31  1  0.835  0.043  0.902  1.0
[/CIF]
.
The material described by KBa2I5 crystallizes in the monoclinic P2_1/c space group. K(1) is bonded in a 8-coordinate geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent I(2), two equivalent I(3), two equivalent I(4), and two equivalent I(5) atoms. In the second Ba site, Ba(2) is bonded to one I(2), one I(3), one I(4), two equivalent I(1), and two equivalent I(5) atoms to form distorted edge-sharing BaI7 pentagonal bipyramids. There are five inequivalent I sites. In the first I site, I(1) is bonded to two equivalent K(1) and two equivalent Ba(2) atoms to form distorted IK2Ba2 trigonal pyramids that share corners with two equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids, corners with two equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids, corners with four equivalent I(5)Ba4 trigonal pyramids,  an edgeedge with one I(4)K2Ba3 square pyramid, edges with two equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids, and  an edgeedge with one I(1)K2Ba2 trigonal pyramid. In the second I site, I(2) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form distorted IK2Ba3 trigonal bipyramids that share  a cornercorner with one I(3)K2Ba3 square pyramid, corners with five equivalent I(4)K2Ba3 square pyramids, corners with four equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids, edges with two equivalent I(4)K2Ba3 square pyramids, edges with four equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(5)Ba4 trigonal pyramids, and edges with two equivalent I(1)K2Ba2 trigonal pyramids. In the third I site, I(3) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form IK2Ba3 square pyramids that share corners with four equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids,  a cornercorner with one I(2)K2Ba3 trigonal bipyramid, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with two equivalent I(1)K2Ba2 trigonal pyramids,  an edgeedge with one I(4)K2Ba3 square pyramid, edges with four equivalent I(2)K2Ba3 trigonal bipyramids, edges with two equivalent I(5)Ba4 trigonal pyramids, edges with two equivalent I(1)K2Ba2 trigonal pyramids, and  a faceface with one I(4)K2Ba3 square pyramid. In the fourth I site, I(4) is bonded to two equivalent K(1), one Ba(2), and two equivalent Ba(1) atoms to form IK2Ba3 square pyramids that share corners with four equivalent I(3)K2Ba3 square pyramids, corners with five equivalent I(2)K2Ba3 trigonal bipyramids, corners with four equivalent I(5)Ba4 trigonal pyramids, corners with four equivalent I(1)K2Ba2 trigonal pyramids,  an edgeedge with one I(3)K2Ba3 square pyramid, edges with two equivalent I(4)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids,  an edgeedge with one I(5)Ba4 trigonal pyramid,  an edgeedge with one I(1)K2Ba2 trigonal pyramid, and  a faceface with one I(3)K2Ba3 square pyramid. In the fifth I site, I(5) is bonded to two equivalent Ba(1) and two equivalent Ba(2) atoms to form distorted IBa4 trigonal pyramids that share corners with two equivalent I(3)K2Ba3 square pyramids, corners with four equivalent I(4)K2Ba3 square pyramids, corners with two equivalent I(2)K2Ba3 trigonal bipyramids, corners with two equivalent I(5)Ba4 trigonal pyramids, corners with four equivalent I(1)K2Ba2 trigonal pyramids,  an edgeedge with one I(4)K2Ba3 square pyramid, edges with two equivalent I(3)K2Ba3 square pyramids, edges with two equivalent I(2)K2Ba3 trigonal bipyramids, and  an edgeedge with one I(5)Ba4 trigonal pyramid. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBa2I5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.324
_cell_length_b   10.383
_cell_length_c   14.951
_cell_angle_alpha   89.714
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1447.374
_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
  K  K0  1  0.025  0.500  0.323  1.0
  K  K1  1  0.975  0.500  0.677  1.0
  K  K2  1  0.525  0.500  0.177  1.0
  K  K3  1  0.475  0.500  0.823  1.0
  Ba  Ba4  1  0.027  0.000  0.322  1.0
  Ba  Ba5  1  0.973  1.000  0.678  1.0
  Ba  Ba6  1  0.527  1.000  0.178  1.0
  Ba  Ba7  1  0.473  0.000  0.822  1.0
  Ba  Ba8  1  0.078  0.254  0.007  1.0
  Ba  Ba9  1  0.922  0.746  0.993  1.0
  Ba  Ba10  1  0.578  0.746  0.493  1.0
  Ba  Ba11  1  0.422  0.254  0.507  1.0
  I  I12  1  0.167  0.542  0.100  1.0
  I  I13  1  0.833  0.458  0.900  1.0
  I  I14  1  0.667  0.458  0.400  1.0
  I  I15  1  0.333  0.542  0.600  1.0
  I  I16  1  0.830  0.225  0.184  1.0
  I  I17  1  0.170  0.775  0.816  1.0
  I  I18  1  0.330  0.775  0.316  1.0
  I  I19  1  0.670  0.225  0.684  1.0
  I  I20  1  0.304  0.238  0.280  1.0
  I  I21  1  0.696  0.762  0.720  1.0
  I  I22  1  0.804  0.762  0.220  1.0
  I  I23  1  0.196  0.238  0.780  1.0
  I  I24  1  0.462  0.231  0.002  1.0
  I  I25  1  0.538  0.769  0.998  1.0
  I  I26  1  0.962  0.769  0.498  1.0
  I  I27  1  0.038  0.231  0.502  1.0
  I  I28  1  0.665  0.043  0.402  1.0
  I  I29  1  0.335  0.957  0.598  1.0
  I  I30  1  0.165  0.957  0.098  1.0
  I  I31  1  0.835  0.043  0.902  1.0
[/CIF]
.