The material described by Li4HfO4 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Hf(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Hf(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. Hf(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form HfO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Hf(1) atom to form distorted corner-sharing OLi4Hf trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Hf(1) atom. is represented by the CIF card [CIF]
data_Li4HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.571
_cell_length_b   5.571
_cell_length_c   6.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.456
_symmetry_Int_Tables_number   1
_cell_volume   197.611
_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  0.843  0.157  0.500  1.0
  Li  Li1  1  0.843  0.157  0.000  1.0
  Li  Li2  1  0.880  0.597  0.250  1.0
  Li  Li3  1  0.403  0.120  0.750  1.0
  Li  Li4  1  0.597  0.880  0.250  1.0
  Li  Li5  1  0.120  0.403  0.750  1.0
  Li  Li6  1  0.157  0.843  0.000  1.0
  Li  Li7  1  0.157  0.843  0.500  1.0
  Hf  Hf8  1  0.346  0.346  0.250  1.0
  Hf  Hf9  1  0.654  0.654  0.750  1.0
  O  O10  1  0.686  0.274  0.250  1.0
  O  O11  1  0.726  0.314  0.750  1.0
  O  O12  1  0.202  0.202  0.508  1.0
  O  O13  1  0.202  0.202  0.992  1.0
  O  O14  1  0.798  0.798  0.492  1.0
  O  O15  1  0.798  0.798  0.008  1.0
  O  O16  1  0.314  0.726  0.750  1.0
  O  O17  1  0.274  0.686  0.250  1.0
[/CIF]
.
The material described by Li4HfO4 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, corners with four equivalent Hf(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Hf(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Li(1)O4 tetrahedra. Hf(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form HfO4 tetrahedra that share corners with eight equivalent Li(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Hf(1) atom to form distorted corner-sharing OLi4Hf trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Hf(1) atom. is represented by the CIF card [CIF]
data_Li4HfO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.571
_cell_length_b   5.571
_cell_length_c   6.396
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.456
_symmetry_Int_Tables_number   1
_cell_volume   197.611
_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  0.843  0.157  0.500  1.0
  Li  Li1  1  0.843  0.157  0.000  1.0
  Li  Li2  1  0.880  0.597  0.250  1.0
  Li  Li3  1  0.403  0.120  0.750  1.0
  Li  Li4  1  0.597  0.880  0.250  1.0
  Li  Li5  1  0.120  0.403  0.750  1.0
  Li  Li6  1  0.157  0.843  0.000  1.0
  Li  Li7  1  0.157  0.843  0.500  1.0
  Hf  Hf8  1  0.346  0.346  0.250  1.0
  Hf  Hf9  1  0.654  0.654  0.750  1.0
  O  O10  1  0.686  0.274  0.250  1.0
  O  O11  1  0.726  0.314  0.750  1.0
  O  O12  1  0.202  0.202  0.508  1.0
  O  O13  1  0.202  0.202  0.992  1.0
  O  O14  1  0.798  0.798  0.492  1.0
  O  O15  1  0.798  0.798  0.008  1.0
  O  O16  1  0.314  0.726  0.750  1.0
  O  O17  1  0.274  0.686  0.250  1.0
[/CIF]
.