The material described by NaOsO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the second Os site, Os(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Os(1), and one Os(2) atom to form distorted corner-sharing ONa2Os2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Os(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Os(2) atoms. is represented by the CIF card [CIF]
data_NaOsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.400
_cell_length_b   7.564
_cell_length_c   5.301
_cell_angle_alpha   89.999
_cell_angle_beta   90.002
_cell_angle_gamma   89.990
_symmetry_Int_Tables_number   1
_cell_volume   216.536
_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
  Na  Na0  1  0.043  0.250  0.989  1.0
  Na  Na1  1  0.957  0.750  0.011  1.0
  Na  Na2  1  0.543  0.250  0.511  1.0
  Na  Na3  1  0.457  0.750  0.489  1.0
  Os  Os4  1  0.000  1.000  0.500  1.0
  Os  Os5  1  1.000  0.500  0.500  1.0
  Os  Os6  1  0.500  0.500  1.000  1.0
  Os  Os7  1  0.500  1.000  1.000  1.0
  O  O8  1  0.477  0.250  0.087  1.0
  O  O9  1  0.523  0.750  0.913  1.0
  O  O10  1  0.977  0.250  0.413  1.0
  O  O11  1  0.023  0.750  0.587  1.0
  O  O12  1  0.293  0.045  0.705  1.0
  O  O13  1  0.707  0.545  0.296  1.0
  O  O14  1  0.707  0.955  0.295  1.0
  O  O15  1  0.293  0.455  0.704  1.0
  O  O16  1  0.793  0.455  0.796  1.0
  O  O17  1  0.207  0.955  0.205  1.0
  O  O18  1  0.207  0.545  0.204  1.0
  O  O19  1  0.793  0.045  0.795  1.0
[/CIF]
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The material described by NaOsO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the second Os site, Os(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing OsO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Na(1), one Os(1), and one Os(2) atom to form distorted corner-sharing ONa2Os2 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Os(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Os(2) atoms. is represented by the CIF card [CIF]
data_NaOsO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.400
_cell_length_b   7.564
_cell_length_c   5.301
_cell_angle_alpha   89.999
_cell_angle_beta   90.002
_cell_angle_gamma   89.990
_symmetry_Int_Tables_number   1
_cell_volume   216.536
_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
  Na  Na0  1  0.043  0.250  0.989  1.0
  Na  Na1  1  0.957  0.750  0.011  1.0
  Na  Na2  1  0.543  0.250  0.511  1.0
  Na  Na3  1  0.457  0.750  0.489  1.0
  Os  Os4  1  0.000  1.000  0.500  1.0
  Os  Os5  1  1.000  0.500  0.500  1.0
  Os  Os6  1  0.500  0.500  1.000  1.0
  Os  Os7  1  0.500  1.000  1.000  1.0
  O  O8  1  0.477  0.250  0.087  1.0
  O  O9  1  0.523  0.750  0.913  1.0
  O  O10  1  0.977  0.250  0.413  1.0
  O  O11  1  0.023  0.750  0.587  1.0
  O  O12  1  0.293  0.045  0.705  1.0
  O  O13  1  0.707  0.545  0.296  1.0
  O  O14  1  0.707  0.955  0.295  1.0
  O  O15  1  0.293  0.455  0.704  1.0
  O  O16  1  0.793  0.455  0.796  1.0
  O  O17  1  0.207  0.955  0.205  1.0
  O  O18  1  0.207  0.545  0.204  1.0
  O  O19  1  0.793  0.045  0.795  1.0
[/CIF]
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