The material described by Li3HfO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. Hf(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), and one Hf(1) atom to form a mixture of corner and edge-sharing OLi4Hf trigonal bipyramids. is represented by the CIF card [CIF]
data_Li3HfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.600
_cell_length_b   9.600
_cell_length_c   3.455
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.431
_cell_formula_units_Z   4
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  0.356  0.086  0.500  1.0
  Li  Li1  1  0.586  0.144  0.000  1.0
  Li  Li2  1  0.174  0.174  0.000  1.0
  Li  Li3  1  0.674  0.326  0.500  1.0
  Li  Li4  1  0.086  0.356  0.500  1.0
  Li  Li5  1  0.856  0.414  0.000  1.0
  Li  Li6  1  0.144  0.586  0.000  1.0
  Li  Li7  1  0.914  0.644  0.500  1.0
  Li  Li8  1  0.326  0.674  0.500  1.0
  Li  Li9  1  0.826  0.826  0.000  1.0
  Li  Li10  1  0.414  0.856  0.000  1.0
  Li  Li11  1  0.644  0.914  0.500  1.0
  Hf  Hf12  1  0.881  0.119  0.500  1.0
  Hf  Hf13  1  0.381  0.381  0.000  1.0
  Hf  Hf14  1  0.619  0.619  0.000  1.0
  Hf  Hf15  1  0.119  0.881  0.500  1.0
  O  O16  1  0.102  0.102  0.500  1.0
  O  O17  1  0.673  0.115  0.500  1.0
  O  O18  1  0.385  0.173  0.000  1.0
  O  O19  1  0.885  0.327  0.500  1.0
  O  O20  1  0.173  0.385  0.000  1.0
  O  O21  1  0.602  0.398  0.000  1.0
  O  O22  1  0.398  0.602  0.000  1.0
  O  O23  1  0.827  0.615  0.000  1.0
  O  O24  1  0.115  0.673  0.500  1.0
  O  O25  1  0.615  0.827  0.000  1.0
  O  O26  1  0.327  0.885  0.500  1.0
  O  O27  1  0.898  0.898  0.500  1.0
[/CIF]
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The material described by Li3HfO3 crystallizes in the tetragonal P4_2/mnm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. Hf(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded to one Li(2), three equivalent Li(1), and one Hf(1) atom to form a mixture of corner and edge-sharing OLi4Hf trigonal bipyramids. is represented by the CIF card [CIF]
data_Li3HfO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.600
_cell_length_b   9.600
_cell_length_c   3.455
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   318.431
_cell_formula_units_Z   4
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  0.356  0.086  0.500  1.0
  Li  Li1  1  0.586  0.144  0.000  1.0
  Li  Li2  1  0.174  0.174  0.000  1.0
  Li  Li3  1  0.674  0.326  0.500  1.0
  Li  Li4  1  0.086  0.356  0.500  1.0
  Li  Li5  1  0.856  0.414  0.000  1.0
  Li  Li6  1  0.144  0.586  0.000  1.0
  Li  Li7  1  0.914  0.644  0.500  1.0
  Li  Li8  1  0.326  0.674  0.500  1.0
  Li  Li9  1  0.826  0.826  0.000  1.0
  Li  Li10  1  0.414  0.856  0.000  1.0
  Li  Li11  1  0.644  0.914  0.500  1.0
  Hf  Hf12  1  0.881  0.119  0.500  1.0
  Hf  Hf13  1  0.381  0.381  0.000  1.0
  Hf  Hf14  1  0.619  0.619  0.000  1.0
  Hf  Hf15  1  0.119  0.881  0.500  1.0
  O  O16  1  0.102  0.102  0.500  1.0
  O  O17  1  0.673  0.115  0.500  1.0
  O  O18  1  0.385  0.173  0.000  1.0
  O  O19  1  0.885  0.327  0.500  1.0
  O  O20  1  0.173  0.385  0.000  1.0
  O  O21  1  0.602  0.398  0.000  1.0
  O  O22  1  0.398  0.602  0.000  1.0
  O  O23  1  0.827  0.615  0.000  1.0
  O  O24  1  0.115  0.673  0.500  1.0
  O  O25  1  0.615  0.827  0.000  1.0
  O  O26  1  0.327  0.885  0.500  1.0
  O  O27  1  0.898  0.898  0.500  1.0
[/CIF]
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