The crystal structure described by Li3Y(NiO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, 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 two equivalent Y(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Y(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Y(1), and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Y(1), and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Y(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.192
_cell_length_b   5.223
_cell_length_c   5.315
_cell_angle_alpha   61.114
_cell_angle_beta   81.911
_cell_angle_gamma   72.585
_symmetry_Int_Tables_number   1
_cell_volume   120.427
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.509  0.175  0.620  1.0
  Li  Li2  1  0.491  0.824  0.380  1.0
  Ni  Ni3  1  0.001  0.334  0.335  1.0
  Ni  Ni4  1  1.000  0.666  0.665  1.0
  O  O5  1  0.238  0.271  0.037  1.0
  O  O6  1  0.762  0.729  0.963  1.0
  O  O7  1  0.765  0.101  0.341  1.0
  O  O8  1  0.777  0.441  0.622  1.0
  O  O9  1  0.235  0.899  0.659  1.0
  O  O10  1  0.223  0.560  0.378  1.0
  Y  Y11  1  1.000  0.000  1.000  1.0
[/CIF]
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The crystal structure described by Li3Y(NiO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, 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 two equivalent Y(1)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with two equivalent Y(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-13°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Y(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form YO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Y(1)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Y(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Y(1), and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), one Y(1), and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing OLi3YNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Y(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.192
_cell_length_b   5.223
_cell_length_c   5.315
_cell_angle_alpha   61.114
_cell_angle_beta   81.911
_cell_angle_gamma   72.585
_symmetry_Int_Tables_number   1
_cell_volume   120.427
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.509  0.175  0.620  1.0
  Li  Li2  1  0.491  0.824  0.380  1.0
  Ni  Ni3  1  0.001  0.334  0.335  1.0
  Ni  Ni4  1  1.000  0.666  0.665  1.0
  O  O5  1  0.238  0.271  0.037  1.0
  O  O6  1  0.762  0.729  0.963  1.0
  O  O7  1  0.765  0.101  0.341  1.0
  O  O8  1  0.777  0.441  0.622  1.0
  O  O9  1  0.235  0.899  0.659  1.0
  O  O10  1  0.223  0.560  0.378  1.0
  Y  Y11  1  1.000  0.000  1.000  1.0
[/CIF]
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