The crystal structure described by NaSr2O6I is Orthorhombic Perovskite-derived structured and 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 22-25°. Sr(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 5-coordinate geometry to one Na(1), three equivalent Sr(1), and one I(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Sr(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 Sr(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 22-25°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaSr2IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.750
_cell_length_b   5.802
_cell_length_c   8.127
_cell_angle_alpha   90.000
_cell_angle_beta   90.036
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.117
_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
  Sr  Sr2  1  0.507  0.036  0.751  1.0
  Sr  Sr3  1  0.993  0.536  0.749  1.0
  Sr  Sr4  1  0.493  0.964  0.249  1.0
  Sr  Sr5  1  0.007  0.464  0.251  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  0.685  0.761  0.539  1.0
  O  O9  1  0.815  0.261  0.961  1.0
  O  O10  1  0.315  0.239  0.461  1.0
  O  O11  1  0.185  0.739  0.039  1.0
  O  O12  1  0.431  0.480  0.725  1.0
  O  O13  1  0.069  0.980  0.775  1.0
  O  O14  1  0.569  0.520  0.275  1.0
  O  O15  1  0.931  0.020  0.225  1.0
  O  O16  1  0.760  0.310  0.534  1.0
  O  O17  1  0.740  0.810  0.966  1.0
  O  O18  1  0.240  0.690  0.466  1.0
  O  O19  1  0.260  0.190  0.034  1.0
[/CIF]
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The crystal structure described by NaSr2O6I is Orthorhombic Perovskite-derived structured and 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 22-25°. Sr(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 5-coordinate geometry to one Na(1), three equivalent Sr(1), and one I(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Sr(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 Sr(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 22-25°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaSr2IO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.750
_cell_length_b   5.802
_cell_length_c   8.127
_cell_angle_alpha   90.000
_cell_angle_beta   90.036
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.117
_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
  Sr  Sr2  1  0.507  0.036  0.751  1.0
  Sr  Sr3  1  0.993  0.536  0.749  1.0
  Sr  Sr4  1  0.493  0.964  0.249  1.0
  Sr  Sr5  1  0.007  0.464  0.251  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  0.685  0.761  0.539  1.0
  O  O9  1  0.815  0.261  0.961  1.0
  O  O10  1  0.315  0.239  0.461  1.0
  O  O11  1  0.185  0.739  0.039  1.0
  O  O12  1  0.431  0.480  0.725  1.0
  O  O13  1  0.069  0.980  0.775  1.0
  O  O14  1  0.569  0.520  0.275  1.0
  O  O15  1  0.931  0.020  0.225  1.0
  O  O16  1  0.760  0.310  0.534  1.0
  O  O17  1  0.740  0.810  0.966  1.0
  O  O18  1  0.240  0.690  0.466  1.0
  O  O19  1  0.260  0.190  0.034  1.0
[/CIF]
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