The material described by K3O5I crystallizes in the tetragonal P4/ncc space group. There are seven inequivalent K sites. In the first K site, K(1) is bonded to one O(1) and four equivalent O(2) atoms to form KO5 square pyramids that share corners with five I(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. In the second K site, K(1) is bonded to one O(1) and four equivalent O(2) atoms to form KO5 square pyramids that share corners with five I(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. In the third K site, K(1) is bonded to one O(1) and four equivalent O(2) atoms to form KO5 square pyramids that share corners with five I(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. In the fourth K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the fifth K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the sixth K site, K(3) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(3)O12 cuboctahedra; faces with four equivalent K(3)O12 cuboctahedra; faces with four K(1,1)O5 square pyramids; and faces with four I(1,1)O5 square pyramids. In the seventh K site, K(3) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(3)O12 cuboctahedra; faces with four equivalent K(3)O12 cuboctahedra; faces with four K(1,1)O5 square pyramids; and faces with four I(1,1)O5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1); four K(3,3); and one I(1) atom to form a mixture of distorted corner and edge-sharing OK5I octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1); two K(2,2); two K(3,3); and one I(1) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. In the second I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. In the third I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. is represented by the CIF card [CIF]
data_K3IO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.228
_cell_length_b   6.228
_cell_length_c   8.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.381
_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
  I  I0  1  0.500  0.000  0.258  1.0
  I  I1  1  0.000  0.500  0.742  1.0
  K  K2  1  0.500  0.000  0.788  1.0
  K  K3  1  0.000  0.500  0.212  1.0
  K  K4  1  0.500  0.500  0.000  1.0
  K  K5  1  0.000  0.000  0.000  1.0
  K  K6  1  0.500  0.500  0.500  1.0
  K  K7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.500  0.000  0.479  1.0
  O  O9  1  0.000  0.500  0.521  1.0
  O  O10  1  0.705  0.205  0.212  1.0
  O  O11  1  0.295  0.205  0.212  1.0
  O  O12  1  0.705  0.795  0.212  1.0
  O  O13  1  0.205  0.295  0.788  1.0
  O  O14  1  0.795  0.705  0.788  1.0
  O  O15  1  0.295  0.795  0.212  1.0
  O  O16  1  0.205  0.705  0.788  1.0
  O  O17  1  0.795  0.295  0.788  1.0
[/CIF]
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The material described by K3O5I crystallizes in the tetragonal P4/ncc space group. There are seven inequivalent K sites. In the first K site, K(1) is bonded to one O(1) and four equivalent O(2) atoms to form KO5 square pyramids that share corners with five I(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. In the second K site, K(1) is bonded to one O(1) and four equivalent O(2) atoms to form KO5 square pyramids that share corners with five I(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. In the third K site, K(1) is bonded to one O(1) and four equivalent O(2) atoms to form KO5 square pyramids that share corners with five I(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. In the fourth K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the fifth K site, K(2) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. In the sixth K site, K(3) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(3)O12 cuboctahedra; faces with four equivalent K(3)O12 cuboctahedra; faces with four K(1,1)O5 square pyramids; and faces with four I(1,1)O5 square pyramids. In the seventh K site, K(3) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form distorted KO12 cuboctahedra that share corners with four equivalent K(3)O12 cuboctahedra; faces with four equivalent K(3)O12 cuboctahedra; faces with four K(1,1)O5 square pyramids; and faces with four I(1,1)O5 square pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1); four K(3,3); and one I(1) atom to form a mixture of distorted corner and edge-sharing OK5I octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O site, O(2) is bonded in a 6-coordinate geometry to one K(1); two K(2,2); two K(3,3); and one I(1) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. In the second I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. In the third I site, I(1) is bonded to one O(1) and four equivalent O(2) atoms to form distorted IO5 square pyramids that share corners with five K(1,1)O5 square pyramids and faces with four K(3,3)O12 cuboctahedra. is represented by the CIF card [CIF]
data_K3IO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.228
_cell_length_b   6.228
_cell_length_c   8.130
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   315.381
_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
  I  I0  1  0.500  0.000  0.258  1.0
  I  I1  1  0.000  0.500  0.742  1.0
  K  K2  1  0.500  0.000  0.788  1.0
  K  K3  1  0.000  0.500  0.212  1.0
  K  K4  1  0.500  0.500  0.000  1.0
  K  K5  1  0.000  0.000  0.000  1.0
  K  K6  1  0.500  0.500  0.500  1.0
  K  K7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.500  0.000  0.479  1.0
  O  O9  1  0.000  0.500  0.521  1.0
  O  O10  1  0.705  0.205  0.212  1.0
  O  O11  1  0.295  0.205  0.212  1.0
  O  O12  1  0.705  0.795  0.212  1.0
  O  O13  1  0.205  0.295  0.788  1.0
  O  O14  1  0.795  0.705  0.788  1.0
  O  O15  1  0.295  0.795  0.212  1.0
  O  O16  1  0.205  0.705  0.788  1.0
  O  O17  1  0.795  0.295  0.788  1.0
[/CIF]
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