The structure described by Li2HfO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc 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 Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Li(2)O6 octahedra, and edges with five equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second Li site, Li(2) 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 Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form HfO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, edges with two equivalent Hf(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Hf(1) atoms to form a mixture of corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Hf(1) atoms to form a mixture of corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Hf(1) atoms to form a mixture of corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF file [CIF]
data_Li2HfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.200
_cell_length_b   5.200
_cell_length_c   5.329
_cell_angle_alpha   78.844
_cell_angle_beta   101.156
_cell_angle_gamma   61.693
_symmetry_Int_Tables_number   1
_cell_volume   117.502
_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  0.565  0.586  0.494  1.0
  Li  Li1  1  0.252  0.265  0.492  1.0
  Li  Li2  1  0.414  0.435  0.994  1.0
  Li  Li3  1  0.735  0.748  0.992  1.0
  Hf  Hf4  1  0.900  0.917  0.490  1.0
  Hf  Hf5  1  0.083  0.100  0.990  1.0
  O  O6  1  0.297  0.854  0.753  1.0
  O  O7  1  0.146  0.703  0.253  1.0
  O  O8  1  0.991  0.509  0.741  1.0
  O  O9  1  0.686  0.163  0.728  1.0
  O  O10  1  0.491  0.009  0.241  1.0
  O  O11  1  0.837  0.314  0.228  1.0
[/CIF]
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The structure described by Li2HfO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc 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 Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with five equivalent Li(2)O6 octahedra, and edges with five equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-10°. In the second Li site, Li(2) 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 Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. Hf(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form HfO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Hf(1)O6 octahedra, edges with two equivalent Hf(1)O6 octahedra, edges with five equivalent Li(1)O6 octahedra, and edges with five equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Hf(1) atoms to form a mixture of corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Hf(1) atoms to form a mixture of corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Hf(1) atoms to form a mixture of corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF file [CIF]
data_Li2HfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.200
_cell_length_b   5.200
_cell_length_c   5.329
_cell_angle_alpha   78.844
_cell_angle_beta   101.156
_cell_angle_gamma   61.693
_symmetry_Int_Tables_number   1
_cell_volume   117.502
_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  0.565  0.586  0.494  1.0
  Li  Li1  1  0.252  0.265  0.492  1.0
  Li  Li2  1  0.414  0.435  0.994  1.0
  Li  Li3  1  0.735  0.748  0.992  1.0
  Hf  Hf4  1  0.900  0.917  0.490  1.0
  Hf  Hf5  1  0.083  0.100  0.990  1.0
  O  O6  1  0.297  0.854  0.753  1.0
  O  O7  1  0.146  0.703  0.253  1.0
  O  O8  1  0.991  0.509  0.741  1.0
  O  O9  1  0.686  0.163  0.728  1.0
  O  O10  1  0.491  0.009  0.241  1.0
  O  O11  1  0.837  0.314  0.228  1.0
[/CIF]
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