The material described by La3RuO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent Ru(1)O6 octahedra, corners with three equivalent La(1)O7 pentagonal bipyramids, edges with two equivalent Ru(1)O6 octahedra, and edges with two equivalent La(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second La site, La(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. Ru(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent La(1)O7 pentagonal bipyramids, and edges with four equivalent La(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ru(1) atoms. In the second O site, O(2) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Ru(1) atom. is represented by the CIF card [CIF]
data_La3RuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.721
_cell_length_b   6.721
_cell_length_c   7.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.046
_symmetry_Int_Tables_number   1
_cell_volume   316.917
_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
  La  La0  1  0.462  0.901  0.750  1.0
  La  La1  1  0.538  0.099  0.250  1.0
  La  La2  1  0.901  0.462  0.750  1.0
  La  La3  1  0.099  0.538  0.250  1.0
  La  La4  1  0.000  0.000  0.500  1.0
  La  La5  1  0.000  0.000  0.000  1.0
  Ru  Ru6  1  0.500  0.500  0.500  1.0
  Ru  Ru7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.580  0.580  0.750  1.0
  O  O9  1  0.420  0.420  0.250  1.0
  O  O10  1  0.837  0.097  0.750  1.0
  O  O11  1  0.163  0.903  0.250  1.0
  O  O12  1  0.097  0.837  0.750  1.0
  O  O13  1  0.903  0.163  0.250  1.0
  O  O14  1  0.442  0.195  0.958  1.0
  O  O15  1  0.558  0.805  0.458  1.0
  O  O16  1  0.195  0.442  0.958  1.0
  O  O17  1  0.805  0.558  0.458  1.0
  O  O18  1  0.442  0.195  0.542  1.0
  O  O19  1  0.558  0.805  0.042  1.0
  O  O20  1  0.805  0.558  0.042  1.0
  O  O21  1  0.195  0.442  0.542  1.0
[/CIF]
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The material described by La3RuO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent Ru(1)O6 octahedra, corners with three equivalent La(1)O7 pentagonal bipyramids, edges with two equivalent Ru(1)O6 octahedra, and edges with two equivalent La(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. In the second La site, La(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. Ru(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent La(1)O7 pentagonal bipyramids, and edges with four equivalent La(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ru(1) atoms. In the second O site, O(2) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), and one Ru(1) atom. is represented by the CIF card [CIF]
data_La3RuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.721
_cell_length_b   6.721
_cell_length_c   7.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   113.046
_symmetry_Int_Tables_number   1
_cell_volume   316.917
_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
  La  La0  1  0.462  0.901  0.750  1.0
  La  La1  1  0.538  0.099  0.250  1.0
  La  La2  1  0.901  0.462  0.750  1.0
  La  La3  1  0.099  0.538  0.250  1.0
  La  La4  1  0.000  0.000  0.500  1.0
  La  La5  1  0.000  0.000  0.000  1.0
  Ru  Ru6  1  0.500  0.500  0.500  1.0
  Ru  Ru7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.580  0.580  0.750  1.0
  O  O9  1  0.420  0.420  0.250  1.0
  O  O10  1  0.837  0.097  0.750  1.0
  O  O11  1  0.163  0.903  0.250  1.0
  O  O12  1  0.097  0.837  0.750  1.0
  O  O13  1  0.903  0.163  0.250  1.0
  O  O14  1  0.442  0.195  0.958  1.0
  O  O15  1  0.558  0.805  0.458  1.0
  O  O16  1  0.195  0.442  0.958  1.0
  O  O17  1  0.805  0.558  0.458  1.0
  O  O18  1  0.442  0.195  0.542  1.0
  O  O19  1  0.558  0.805  0.042  1.0
  O  O20  1  0.805  0.558  0.042  1.0
  O  O21  1  0.195  0.442  0.542  1.0
[/CIF]
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