The compound described by Li2PdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Pd(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Pd(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Pd(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Pd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Pd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Pd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form PdO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Pd(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Pd(1) atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Pd(1) atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_Li2PdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.101
_cell_length_b   5.101
_cell_length_c   5.059
_cell_angle_alpha   80.321
_cell_angle_beta   99.679
_cell_angle_gamma   60.046
_symmetry_Int_Tables_number   1
_cell_volume   107.411
_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  0.500  1.0
  Li  Li1  1  0.164  0.164  0.500  1.0
  Li  Li2  1  0.836  0.836  0.500  1.0
  Li  Li3  1  0.000  0.000  0.000  1.0
  Pd  Pd4  1  0.333  0.333  0.000  1.0
  Pd  Pd5  1  0.667  0.667  0.000  1.0
  O  O6  1  0.268  0.732  0.762  1.0
  O  O7  1  0.078  0.575  0.235  1.0
  O  O8  1  0.425  0.922  0.235  1.0
  O  O9  1  0.922  0.425  0.765  1.0
  O  O10  1  0.575  0.078  0.765  1.0
  O  O11  1  0.732  0.268  0.238  1.0
[/CIF]
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The compound described by Li2PdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Pd(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Pd(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Pd(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Pd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. In the third Li site, Li(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Pd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Pd(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form PdO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Pd(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Pd(1) atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the second O site, O(2) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Pd(1) atoms to form a mixture of edge and corner-sharing OLi4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the CIF file [CIF]
data_Li2PdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.101
_cell_length_b   5.101
_cell_length_c   5.059
_cell_angle_alpha   80.321
_cell_angle_beta   99.679
_cell_angle_gamma   60.046
_symmetry_Int_Tables_number   1
_cell_volume   107.411
_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  0.500  1.0
  Li  Li1  1  0.164  0.164  0.500  1.0
  Li  Li2  1  0.836  0.836  0.500  1.0
  Li  Li3  1  0.000  0.000  0.000  1.0
  Pd  Pd4  1  0.333  0.333  0.000  1.0
  Pd  Pd5  1  0.667  0.667  0.000  1.0
  O  O6  1  0.268  0.732  0.762  1.0
  O  O7  1  0.078  0.575  0.235  1.0
  O  O8  1  0.425  0.922  0.235  1.0
  O  O9  1  0.922  0.425  0.765  1.0
  O  O10  1  0.575  0.078  0.765  1.0
  O  O11  1  0.732  0.268  0.238  1.0
[/CIF]
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