The material structure described by NaCa2O6I crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), three equivalent Ca(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Na(1), two equivalent Ca(1), and one I(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Ca(1), and one I(1) atom. I(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IO6 octahedra that share corners with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. is represented by the CIF file [CIF]
data_NaCa2IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   5.853
_cell_length_c   8.076
_cell_angle_alpha   90.000
_cell_angle_beta   90.686
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.389
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.483  0.944  0.757  1.0
  Ca  Ca3  1  0.017  0.444  0.743  1.0
  Ca  Ca4  1  0.517  0.056  0.243  1.0
  Ca  Ca5  1  0.983  0.556  0.257  1.0
  I  I6  1  0.500  0.500  0.500  1.0
  I  I7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.336  0.232  0.574  1.0
  O  O9  1  0.164  0.732  0.926  1.0
  O  O10  1  0.664  0.768  0.426  1.0
  O  O11  1  0.836  0.268  0.074  1.0
  O  O12  1  0.614  0.559  0.719  1.0
  O  O13  1  0.886  0.059  0.781  1.0
  O  O14  1  0.386  0.441  0.281  1.0
  O  O15  1  0.114  0.941  0.219  1.0
  O  O16  1  0.223  0.675  0.547  1.0
  O  O17  1  0.277  0.175  0.953  1.0
  O  O18  1  0.777  0.325  0.453  1.0
  O  O19  1  0.723  0.825  0.047  1.0
[/CIF]
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The material structure described by NaCa2O6I crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NaO6 octahedra that share corners with six equivalent I(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(1), three equivalent Ca(1), and one I(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Na(1), two equivalent Ca(1), and one I(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Na(1), three equivalent Ca(1), and one I(1) atom. I(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IO6 octahedra that share corners with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-40°. is represented by the CIF file [CIF]
data_NaCa2IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   5.853
_cell_length_c   8.076
_cell_angle_alpha   90.000
_cell_angle_beta   90.686
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   264.389
_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  0.500  0.500  0.000  1.0
  Na  Na1  1  0.000  0.000  0.500  1.0
  Ca  Ca2  1  0.483  0.944  0.757  1.0
  Ca  Ca3  1  0.017  0.444  0.743  1.0
  Ca  Ca4  1  0.517  0.056  0.243  1.0
  Ca  Ca5  1  0.983  0.556  0.257  1.0
  I  I6  1  0.500  0.500  0.500  1.0
  I  I7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.336  0.232  0.574  1.0
  O  O9  1  0.164  0.732  0.926  1.0
  O  O10  1  0.664  0.768  0.426  1.0
  O  O11  1  0.836  0.268  0.074  1.0
  O  O12  1  0.614  0.559  0.719  1.0
  O  O13  1  0.886  0.059  0.781  1.0
  O  O14  1  0.386  0.441  0.281  1.0
  O  O15  1  0.114  0.941  0.219  1.0
  O  O16  1  0.223  0.675  0.547  1.0
  O  O17  1  0.277  0.175  0.953  1.0
  O  O18  1  0.777  0.325  0.453  1.0
  O  O19  1  0.723  0.825  0.047  1.0
[/CIF]
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