The material structure described by Li3Y(NiO3)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two 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 distorted LiO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. 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 Y(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Y(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form YO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Y(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Y(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the CIF card [CIF]
data_Li3Y(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.314
_cell_length_b   5.315
_cell_length_c   5.225
_cell_angle_alpha   81.438
_cell_angle_beta   98.642
_cell_angle_gamma   59.279
_symmetry_Int_Tables_number   1
_cell_volume   120.927
_cell_formula_units_Z   1
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  0.192  0.192  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.808  0.808  0.500  1.0
  Y  Y3  1  1.000  1.000  1.000  1.0
  Ni  Ni4  1  0.334  0.334  0.000  1.0
  Ni  Ni5  1  0.666  0.666  0.000  1.0
  O  O6  1  0.294  0.706  0.763  1.0
  O  O7  1  0.075  0.563  0.232  1.0
  O  O8  1  0.437  0.925  0.232  1.0
  O  O9  1  0.925  0.437  0.768  1.0
  O  O10  1  0.563  0.075  0.768  1.0
  O  O11  1  0.706  0.293  0.237  1.0
[/CIF]
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The material structure described by Li3Y(NiO3)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two 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 distorted LiO6 octahedra that share corners with two equivalent Y(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-13°. 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 Y(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Y(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form YO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Y(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Y(1), and two equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-11°. is represented by the CIF card [CIF]
data_Li3Y(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.314
_cell_length_b   5.315
_cell_length_c   5.225
_cell_angle_alpha   81.438
_cell_angle_beta   98.642
_cell_angle_gamma   59.279
_symmetry_Int_Tables_number   1
_cell_volume   120.927
_cell_formula_units_Z   1
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  0.192  0.192  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.808  0.808  0.500  1.0
  Y  Y3  1  1.000  1.000  1.000  1.0
  Ni  Ni4  1  0.334  0.334  0.000  1.0
  Ni  Ni5  1  0.666  0.666  0.000  1.0
  O  O6  1  0.294  0.706  0.763  1.0
  O  O7  1  0.075  0.563  0.232  1.0
  O  O8  1  0.437  0.925  0.232  1.0
  O  O9  1  0.925  0.437  0.768  1.0
  O  O10  1  0.563  0.075  0.768  1.0
  O  O11  1  0.706  0.293  0.237  1.0
[/CIF]
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