The compound described by Li2HfO3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form LiO5 square pyramids that share corners with two equivalent Hf(1)O6 octahedra, corners with six equivalent Li(1)O5 square pyramids, edges with four equivalent Hf(1)O6 octahedra, and edges with three equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 22-76°. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, edges with two equivalent Hf(1)O6 octahedra, and edges with eight equivalent Li(1)O5 square pyramids. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and two equivalent Hf(1) atoms to form OLi3Hf2 square pyramids that share corners with two equivalent O(2)Li4Hf2 octahedra, corners with six equivalent O(1)Li3Hf2 square pyramids, edges with four equivalent O(2)Li4Hf2 octahedra, and edges with three equivalent O(1)Li3Hf2 square pyramids. The corner-sharing octahedral tilt angles range from 20-71°. In the second O site, O(2) is bonded to four equivalent Li(1) and two equivalent Hf(1) atoms to form OLi4Hf2 octahedra that share corners with two equivalent O(2)Li4Hf2 octahedra, corners with four equivalent O(1)Li3Hf2 square pyramids, edges with two equivalent O(2)Li4Hf2 octahedra, and edges with eight equivalent O(1)Li3Hf2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2HfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   5.177
_cell_length_c   3.145
_cell_angle_alpha   79.615
_cell_angle_beta   79.615
_cell_angle_gamma   47.058
_symmetry_Int_Tables_number   1
_cell_volume   60.511
_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  0.336  0.336  0.579  1.0
  Li  Li1  1  0.664  0.664  0.421  1.0
  Hf  Hf2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.147  0.147  0.411  1.0
  O  O4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.853  0.853  0.589  1.0
[/CIF]
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The compound described by Li2HfO3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent O(2) and three equivalent O(1) atoms to form LiO5 square pyramids that share corners with two equivalent Hf(1)O6 octahedra, corners with six equivalent Li(1)O5 square pyramids, edges with four equivalent Hf(1)O6 octahedra, and edges with three equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 22-76°. Hf(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form HfO6 octahedra that share corners with two equivalent Hf(1)O6 octahedra, corners with four equivalent Li(1)O5 square pyramids, edges with two equivalent Hf(1)O6 octahedra, and edges with eight equivalent Li(1)O5 square pyramids. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and two equivalent Hf(1) atoms to form OLi3Hf2 square pyramids that share corners with two equivalent O(2)Li4Hf2 octahedra, corners with six equivalent O(1)Li3Hf2 square pyramids, edges with four equivalent O(2)Li4Hf2 octahedra, and edges with three equivalent O(1)Li3Hf2 square pyramids. The corner-sharing octahedral tilt angles range from 20-71°. In the second O site, O(2) is bonded to four equivalent Li(1) and two equivalent Hf(1) atoms to form OLi4Hf2 octahedra that share corners with two equivalent O(2)Li4Hf2 octahedra, corners with four equivalent O(1)Li3Hf2 square pyramids, edges with two equivalent O(2)Li4Hf2 octahedra, and edges with eight equivalent O(1)Li3Hf2 square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2HfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.177
_cell_length_b   5.177
_cell_length_c   3.145
_cell_angle_alpha   79.615
_cell_angle_beta   79.615
_cell_angle_gamma   47.058
_symmetry_Int_Tables_number   1
_cell_volume   60.511
_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  0.336  0.336  0.579  1.0
  Li  Li1  1  0.664  0.664  0.421  1.0
  Hf  Hf2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.147  0.147  0.411  1.0
  O  O4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.853  0.853  0.589  1.0
[/CIF]
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