The crystal structure described by NaCu(O3I)3 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 65°. In the second Cu site, Cu(2) is bonded to two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one I(1), and one I(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Na(1) and one I(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one I(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one I(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one Cu(1), and one I(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Cu(1), and one I(2) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Na(1), one Cu(2), and one I(2) atom. In the eighth O site, O(8) is bonded to one Na(1), one Cu(1), one Cu(2), and one I(3) atom to form distorted corner-sharing ONaCu2I trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one I(1) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(5), and one O(9) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(2), one O(6), and one O(7) atom. In the third I site, I(3) is bonded in a trigonal non-coplanar geometry to one O(1), one O(4), and one O(8) atom. is represented by the CIF file [CIF]
data_NaCu(IO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.407
_cell_length_b   7.898
_cell_length_c   8.314
_cell_angle_alpha   70.359
_cell_angle_beta   73.091
_cell_angle_gamma   80.828
_symmetry_Int_Tables_number   1
_cell_volume   437.238
_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
  Na  Na0  1  0.693  0.790  0.864  1.0
  Na  Na1  1  0.307  0.210  0.136  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.298  0.219  0.592  1.0
  I  I5  1  0.702  0.781  0.408  1.0
  I  I6  1  0.266  0.732  0.237  1.0
  I  I7  1  0.239  0.640  0.792  1.0
  I  I8  1  0.761  0.360  0.208  1.0
  I  I9  1  0.734  0.268  0.763  1.0
  O  O10  1  0.451  0.770  0.707  1.0
  O  O11  1  0.476  0.292  0.821  1.0
  O  O12  1  0.705  0.538  0.488  1.0
  O  O13  1  0.770  0.455  0.972  1.0
  O  O14  1  0.230  0.545  0.028  1.0
  O  O15  1  0.524  0.708  0.179  1.0
  O  O16  1  0.158  0.195  0.449  1.0
  O  O17  1  0.842  0.805  0.551  1.0
  O  O18  1  0.762  0.140  0.603  1.0
  O  O19  1  0.251  0.936  0.045  1.0
  O  O20  1  0.238  0.860  0.397  1.0
  O  O21  1  0.945  0.174  0.206  1.0
  O  O22  1  0.906  0.789  0.209  1.0
  O  O23  1  0.094  0.211  0.791  1.0
  O  O24  1  0.549  0.230  0.293  1.0
  O  O25  1  0.749  0.064  0.955  1.0
  O  O26  1  0.055  0.826  0.794  1.0
  O  O27  1  0.295  0.462  0.512  1.0
[/CIF]
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The crystal structure described by NaCu(O3I)3 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(8) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 65°. In the second Cu site, Cu(2) is bonded to two equivalent O(7), two equivalent O(8), and two equivalent O(9) atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(1), one I(1), and one I(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Na(1) and one I(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one I(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Na(1) and one I(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Na(1), one Cu(1), and one I(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Na(1), one Cu(1), and one I(2) atom. In the seventh O site, O(7) is bonded in a trigonal non-coplanar geometry to one Na(1), one Cu(2), and one I(2) atom. In the eighth O site, O(8) is bonded to one Na(1), one Cu(1), one Cu(2), and one I(3) atom to form distorted corner-sharing ONaCu2I trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one I(1) atom. There are three inequivalent I sites. In the first I site, I(1) is bonded in a 3-coordinate geometry to one O(1), one O(3), one O(5), and one O(9) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to one O(2), one O(6), and one O(7) atom. In the third I site, I(3) is bonded in a trigonal non-coplanar geometry to one O(1), one O(4), and one O(8) atom. is represented by the CIF file [CIF]
data_NaCu(IO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.407
_cell_length_b   7.898
_cell_length_c   8.314
_cell_angle_alpha   70.359
_cell_angle_beta   73.091
_cell_angle_gamma   80.828
_symmetry_Int_Tables_number   1
_cell_volume   437.238
_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
  Na  Na0  1  0.693  0.790  0.864  1.0
  Na  Na1  1  0.307  0.210  0.136  1.0
  Cu  Cu2  1  0.000  0.000  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  I  I4  1  0.298  0.219  0.592  1.0
  I  I5  1  0.702  0.781  0.408  1.0
  I  I6  1  0.266  0.732  0.237  1.0
  I  I7  1  0.239  0.640  0.792  1.0
  I  I8  1  0.761  0.360  0.208  1.0
  I  I9  1  0.734  0.268  0.763  1.0
  O  O10  1  0.451  0.770  0.707  1.0
  O  O11  1  0.476  0.292  0.821  1.0
  O  O12  1  0.705  0.538  0.488  1.0
  O  O13  1  0.770  0.455  0.972  1.0
  O  O14  1  0.230  0.545  0.028  1.0
  O  O15  1  0.524  0.708  0.179  1.0
  O  O16  1  0.158  0.195  0.449  1.0
  O  O17  1  0.842  0.805  0.551  1.0
  O  O18  1  0.762  0.140  0.603  1.0
  O  O19  1  0.251  0.936  0.045  1.0
  O  O20  1  0.238  0.860  0.397  1.0
  O  O21  1  0.945  0.174  0.206  1.0
  O  O22  1  0.906  0.789  0.209  1.0
  O  O23  1  0.094  0.211  0.791  1.0
  O  O24  1  0.549  0.230  0.293  1.0
  O  O25  1  0.749  0.064  0.955  1.0
  O  O26  1  0.055  0.826  0.794  1.0
  O  O27  1  0.295  0.462  0.512  1.0
[/CIF]
.