The material structure described by Nd2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Nd(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Nd(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Nd(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_LiNd2RuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   5.456
_cell_length_c   9.476
_cell_angle_alpha   55.197
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.391
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Nd  Nd2  1  0.071  0.732  0.751  1.0
  Nd  Nd3  1  0.929  0.268  0.249  1.0
  Nd  Nd4  1  0.571  0.268  0.749  1.0
  Nd  Nd5  1  0.429  0.732  0.251  1.0
  Ru  Ru6  1  0.500  0.000  0.500  1.0
  Ru  Ru7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.314  0.657  0.548  1.0
  O  O9  1  0.686  0.343  0.452  1.0
  O  O10  1  0.814  0.343  0.952  1.0
  O  O11  1  0.186  0.657  0.048  1.0
  O  O12  1  0.469  0.855  0.744  1.0
  O  O13  1  0.531  0.145  0.256  1.0
  O  O14  1  0.969  0.145  0.756  1.0
  O  O15  1  0.031  0.855  0.244  1.0
  O  O16  1  0.788  0.765  0.553  1.0
  O  O17  1  0.212  0.235  0.447  1.0
  O  O18  1  0.288  0.235  0.947  1.0
  O  O19  1  0.712  0.765  0.053  1.0
[/CIF]
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The material structure described by Nd2LiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), three equivalent O(1), and three equivalent O(3) atoms. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-33°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Nd(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Nd(1), and one Ru(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Nd(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_LiNd2RuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.804
_cell_length_b   5.456
_cell_length_c   9.476
_cell_angle_alpha   55.197
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.391
_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
  Li  Li0  1  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Nd  Nd2  1  0.071  0.732  0.751  1.0
  Nd  Nd3  1  0.929  0.268  0.249  1.0
  Nd  Nd4  1  0.571  0.268  0.749  1.0
  Nd  Nd5  1  0.429  0.732  0.251  1.0
  Ru  Ru6  1  0.500  0.000  0.500  1.0
  Ru  Ru7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.314  0.657  0.548  1.0
  O  O9  1  0.686  0.343  0.452  1.0
  O  O10  1  0.814  0.343  0.952  1.0
  O  O11  1  0.186  0.657  0.048  1.0
  O  O12  1  0.469  0.855  0.744  1.0
  O  O13  1  0.531  0.145  0.256  1.0
  O  O14  1  0.969  0.145  0.756  1.0
  O  O15  1  0.031  0.855  0.244  1.0
  O  O16  1  0.788  0.765  0.553  1.0
  O  O17  1  0.212  0.235  0.447  1.0
  O  O18  1  0.288  0.235  0.947  1.0
  O  O19  1  0.712  0.765  0.053  1.0
[/CIF]
.