The material described by NaSr3RuO6 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ru(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Na(1), four equivalent Sr(1), and one Ru(1) atom to form a mixture of distorted face, corner, and edge-sharing ONaSr4Ru octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_NaSr3RuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.831
_cell_length_b   6.831
_cell_length_c   6.831
_cell_angle_alpha   90.818
_cell_angle_beta   90.818
_cell_angle_gamma   90.818
_symmetry_Int_Tables_number   1
_cell_volume   318.679
_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  0.250  0.250  0.250  1.0
  Na  Na1  1  0.750  0.750  0.750  1.0
  Sr  Sr2  1  0.750  0.392  0.108  1.0
  Sr  Sr3  1  0.108  0.750  0.392  1.0
  Sr  Sr4  1  0.392  0.108  0.750  1.0
  Sr  Sr5  1  0.250  0.608  0.892  1.0
  Sr  Sr6  1  0.892  0.250  0.608  1.0
  Sr  Sr7  1  0.608  0.892  0.250  1.0
  Ru  Ru8  1  0.000  0.000  0.000  1.0
  Ru  Ru9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.445  0.778  0.575  1.0
  O  O11  1  0.575  0.445  0.778  1.0
  O  O12  1  0.778  0.575  0.445  1.0
  O  O13  1  0.055  0.925  0.722  1.0
  O  O14  1  0.722  0.055  0.925  1.0
  O  O15  1  0.925  0.722  0.055  1.0
  O  O16  1  0.555  0.222  0.425  1.0
  O  O17  1  0.425  0.555  0.222  1.0
  O  O18  1  0.222  0.425  0.555  1.0
  O  O19  1  0.945  0.075  0.278  1.0
  O  O20  1  0.075  0.278  0.945  1.0
  O  O21  1  0.278  0.945  0.075  1.0
[/CIF]
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The material described by NaSr3RuO6 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ru(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Na(1), four equivalent Sr(1), and one Ru(1) atom to form a mixture of distorted face, corner, and edge-sharing ONaSr4Ru octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the CIF file [CIF]
data_NaSr3RuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.831
_cell_length_b   6.831
_cell_length_c   6.831
_cell_angle_alpha   90.818
_cell_angle_beta   90.818
_cell_angle_gamma   90.818
_symmetry_Int_Tables_number   1
_cell_volume   318.679
_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  0.250  0.250  0.250  1.0
  Na  Na1  1  0.750  0.750  0.750  1.0
  Sr  Sr2  1  0.750  0.392  0.108  1.0
  Sr  Sr3  1  0.108  0.750  0.392  1.0
  Sr  Sr4  1  0.392  0.108  0.750  1.0
  Sr  Sr5  1  0.250  0.608  0.892  1.0
  Sr  Sr6  1  0.892  0.250  0.608  1.0
  Sr  Sr7  1  0.608  0.892  0.250  1.0
  Ru  Ru8  1  0.000  0.000  0.000  1.0
  Ru  Ru9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.445  0.778  0.575  1.0
  O  O11  1  0.575  0.445  0.778  1.0
  O  O12  1  0.778  0.575  0.445  1.0
  O  O13  1  0.055  0.925  0.722  1.0
  O  O14  1  0.722  0.055  0.925  1.0
  O  O15  1  0.925  0.722  0.055  1.0
  O  O16  1  0.555  0.222  0.425  1.0
  O  O17  1  0.425  0.555  0.222  1.0
  O  O18  1  0.222  0.425  0.555  1.0
  O  O19  1  0.945  0.075  0.278  1.0
  O  O20  1  0.075  0.278  0.945  1.0
  O  O21  1  0.278  0.945  0.075  1.0
[/CIF]
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