The compound described by Li3UO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent U(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent U(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. U(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form UO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent U(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), four equivalent Li(1), and one U(1) atom to form OLi5U octahedra that share corners with six equivalent O(1)Li5U octahedra, edges with four equivalent O(1)Li5U octahedra, and edges with eight equivalent O(2)Li4U2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent U(1) atoms to form OLi4U2 octahedra that share corners with six equivalent O(2)Li4U2 octahedra, edges with four equivalent O(2)Li4U2 octahedra, and edges with eight equivalent O(1)Li5U octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3UO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.457
_cell_length_b   4.457
_cell_length_c   5.234
_cell_angle_alpha   115.247
_cell_angle_beta   115.247
_cell_angle_gamma   90.012
_symmetry_Int_Tables_number   1
_cell_volume   82.927
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  U  U3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.240  0.240  0.481  1.0
  O  O5  1  0.760  0.760  0.519  1.0
  O  O6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.000  0.500  0.000  1.0
[/CIF]
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The compound described by Li3UO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent U(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent U(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent U(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. U(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form UO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent U(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), four equivalent Li(1), and one U(1) atom to form OLi5U octahedra that share corners with six equivalent O(1)Li5U octahedra, edges with four equivalent O(1)Li5U octahedra, and edges with eight equivalent O(2)Li4U2 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent U(1) atoms to form OLi4U2 octahedra that share corners with six equivalent O(2)Li4U2 octahedra, edges with four equivalent O(2)Li4U2 octahedra, and edges with eight equivalent O(1)Li5U octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3UO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.457
_cell_length_b   4.457
_cell_length_c   5.234
_cell_angle_alpha   115.247
_cell_angle_beta   115.247
_cell_angle_gamma   90.012
_symmetry_Int_Tables_number   1
_cell_volume   82.927
_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  0.750  0.250  0.500  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  U  U3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.240  0.240  0.481  1.0
  O  O5  1  0.760  0.760  0.519  1.0
  O  O6  1  0.500  0.000  0.000  1.0
  O  O7  1  0.000  0.500  0.000  1.0
[/CIF]
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