The material described by La2RuO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(4), three equivalent O(1), and three equivalent O(5) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. Ru(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one La(2) and three equivalent La(1) atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), and two equivalent Ru(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent La(2) and two equivalent Ru(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent La(2), and one Ru(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), three equivalent La(1), and one Ru(1) atom. is represented by the CIF card [CIF]
data_La2RuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.915
_cell_length_b   7.934
_cell_length_c   9.307
_cell_angle_alpha   79.576
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   429.525
_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
  La  La0  1  0.262  0.379  0.445  1.0
  La  La1  1  0.762  0.121  0.555  1.0
  La  La2  1  0.738  0.621  0.555  1.0
  La  La3  1  0.238  0.879  0.445  1.0
  La  La4  1  0.749  0.965  0.177  1.0
  La  La5  1  0.249  0.535  0.823  1.0
  La  La6  1  0.251  0.035  0.823  1.0
  La  La7  1  0.751  0.465  0.177  1.0
  Ru  Ru8  1  0.255  0.212  0.145  1.0
  Ru  Ru9  1  0.755  0.288  0.855  1.0
  Ru  Ru10  1  0.745  0.788  0.855  1.0
  Ru  Ru11  1  0.245  0.712  0.145  1.0
  O  O12  1  0.840  0.898  0.426  1.0
  O  O13  1  0.340  0.602  0.574  1.0
  O  O14  1  0.160  0.102  0.574  1.0
  O  O15  1  0.660  0.398  0.426  1.0
  O  O16  1  0.838  0.038  0.852  1.0
  O  O17  1  0.338  0.462  0.148  1.0
  O  O18  1  0.162  0.962  0.148  1.0
  O  O19  1  0.662  0.538  0.852  1.0
  O  O20  1  0.547  0.204  0.026  1.0
  O  O21  1  0.047  0.296  0.974  1.0
  O  O22  1  0.453  0.796  0.974  1.0
  O  O23  1  0.953  0.704  0.026  1.0
  O  O24  1  0.512  0.727  0.272  1.0
  O  O25  1  0.012  0.773  0.728  1.0
  O  O26  1  0.488  0.273  0.728  1.0
  O  O27  1  0.988  0.227  0.272  1.0
  O  O28  1  0.041  0.624  0.315  1.0
  O  O29  1  0.541  0.876  0.685  1.0
  O  O30  1  0.959  0.376  0.685  1.0
  O  O31  1  0.459  0.124  0.315  1.0
[/CIF]
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The material described by La2RuO5 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(2), two equivalent O(4), three equivalent O(1), and three equivalent O(5) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(4), and three equivalent O(3) atoms. Ru(1) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles range from 27-30°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one La(2) and three equivalent La(1) atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O site, O(2) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), and two equivalent Ru(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to three equivalent La(2) and two equivalent Ru(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent La(2), and one Ru(1) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), three equivalent La(1), and one Ru(1) atom. is represented by the CIF card [CIF]
data_La2RuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.915
_cell_length_b   7.934
_cell_length_c   9.307
_cell_angle_alpha   79.576
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   429.525
_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
  La  La0  1  0.262  0.379  0.445  1.0
  La  La1  1  0.762  0.121  0.555  1.0
  La  La2  1  0.738  0.621  0.555  1.0
  La  La3  1  0.238  0.879  0.445  1.0
  La  La4  1  0.749  0.965  0.177  1.0
  La  La5  1  0.249  0.535  0.823  1.0
  La  La6  1  0.251  0.035  0.823  1.0
  La  La7  1  0.751  0.465  0.177  1.0
  Ru  Ru8  1  0.255  0.212  0.145  1.0
  Ru  Ru9  1  0.755  0.288  0.855  1.0
  Ru  Ru10  1  0.745  0.788  0.855  1.0
  Ru  Ru11  1  0.245  0.712  0.145  1.0
  O  O12  1  0.840  0.898  0.426  1.0
  O  O13  1  0.340  0.602  0.574  1.0
  O  O14  1  0.160  0.102  0.574  1.0
  O  O15  1  0.660  0.398  0.426  1.0
  O  O16  1  0.838  0.038  0.852  1.0
  O  O17  1  0.338  0.462  0.148  1.0
  O  O18  1  0.162  0.962  0.148  1.0
  O  O19  1  0.662  0.538  0.852  1.0
  O  O20  1  0.547  0.204  0.026  1.0
  O  O21  1  0.047  0.296  0.974  1.0
  O  O22  1  0.453  0.796  0.974  1.0
  O  O23  1  0.953  0.704  0.026  1.0
  O  O24  1  0.512  0.727  0.272  1.0
  O  O25  1  0.012  0.773  0.728  1.0
  O  O26  1  0.488  0.273  0.728  1.0
  O  O27  1  0.988  0.227  0.272  1.0
  O  O28  1  0.041  0.624  0.315  1.0
  O  O29  1  0.541  0.876  0.685  1.0
  O  O30  1  0.959  0.376  0.685  1.0
  O  O31  1  0.459  0.124  0.315  1.0
[/CIF]
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