The compound described by Na2RuO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Ru(1)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Na site, Na(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, edges with three equivalent Ru(1)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Ru(1) atoms to form a mixture of corner and edge-sharing ONa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Ru(1) atoms to form a mixture of corner and edge-sharing ONa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF card [CIF]
data_Na2RuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.414
_cell_length_b   5.414
_cell_length_c   5.565
_cell_angle_alpha   80.748
_cell_angle_beta   80.748
_cell_angle_gamma   120.706
_symmetry_Int_Tables_number   1
_cell_volume   132.630
_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  0.659  0.341  0.500  1.0
  Na  Na1  1  0.341  0.659  0.500  1.0
  Na  Na2  1  0.000  0.000  0.500  1.0
  Na  Na3  1  0.500  0.500  0.000  1.0
  Ru  Ru4  1  0.165  0.835  1.000  1.0
  Ru  Ru5  1  0.835  0.165  0.000  1.0
  O  O6  1  0.419  0.058  0.206  1.0
  O  O7  1  0.058  0.419  0.206  1.0
  O  O8  1  0.793  0.793  0.212  1.0
  O  O9  1  0.581  0.942  0.794  1.0
  O  O10  1  0.207  0.207  0.788  1.0
  O  O11  1  0.942  0.581  0.794  1.0
[/CIF]
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The compound described by Na2RuO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Na(2)O6 octahedra, and edges with four equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Na site, Na(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(3)O6 octahedra, corners with four equivalent Ru(1)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Ru(1)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Na site, Na(3) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NaO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. Ru(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form RuO6 octahedra that share corners with two equivalent Na(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with three equivalent Na(3)O6 octahedra, edges with three equivalent Ru(1)O6 octahedra, and edges with four equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Ru(1) atoms to form a mixture of corner and edge-sharing ONa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Ru(1) atoms to form a mixture of corner and edge-sharing ONa4Ru2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF card [CIF]
data_Na2RuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.414
_cell_length_b   5.414
_cell_length_c   5.565
_cell_angle_alpha   80.748
_cell_angle_beta   80.748
_cell_angle_gamma   120.706
_symmetry_Int_Tables_number   1
_cell_volume   132.630
_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  0.659  0.341  0.500  1.0
  Na  Na1  1  0.341  0.659  0.500  1.0
  Na  Na2  1  0.000  0.000  0.500  1.0
  Na  Na3  1  0.500  0.500  0.000  1.0
  Ru  Ru4  1  0.165  0.835  1.000  1.0
  Ru  Ru5  1  0.835  0.165  0.000  1.0
  O  O6  1  0.419  0.058  0.206  1.0
  O  O7  1  0.058  0.419  0.206  1.0
  O  O8  1  0.793  0.793  0.212  1.0
  O  O9  1  0.581  0.942  0.794  1.0
  O  O10  1  0.207  0.207  0.788  1.0
  O  O11  1  0.942  0.581  0.794  1.0
[/CIF]
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