The crystal structure described by LaH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. La(1) is bonded in a distorted body-centered cubic geometry to six equivalent H(1) and eight equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to six equivalent La(1) atoms to form HLa6 octahedra that share corners with six equivalent H(1)La6 octahedra, corners with twenty-four equivalent H(2)La4 tetrahedra, edges with twelve equivalent H(1)La6 octahedra, and faces with eight equivalent H(2)La4 tetrahedra. The corner-sharing octahedra are not tilted. In the second H site, H(2) is bonded to four equivalent La(1) atoms to form HLa4 tetrahedra that share corners with twelve equivalent H(1)La6 octahedra, corners with sixteen equivalent H(2)La4 tetrahedra, edges with six equivalent H(2)La4 tetrahedra, and faces with four equivalent H(1)La6 octahedra. The corner-sharing octahedral tilt angles are 55°. is represented by the CIF file [CIF]
data_LaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.941
_cell_length_b   3.941
_cell_length_c   3.941
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   43.271
_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
  La  La0  1  0.000  0.000  0.000  1.0
  H  H1  1  0.500  0.500  0.500  1.0
  H  H2  1  0.250  0.250  0.250  1.0
  H  H3  1  0.750  0.750  0.750  1.0
[/CIF]
.
The crystal structure described by LaH3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. La(1) is bonded in a distorted body-centered cubic geometry to six equivalent H(1) and eight equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to six equivalent La(1) atoms to form HLa6 octahedra that share corners with six equivalent H(1)La6 octahedra, corners with twenty-four equivalent H(2)La4 tetrahedra, edges with twelve equivalent H(1)La6 octahedra, and faces with eight equivalent H(2)La4 tetrahedra. The corner-sharing octahedra are not tilted. In the second H site, H(2) is bonded to four equivalent La(1) atoms to form HLa4 tetrahedra that share corners with twelve equivalent H(1)La6 octahedra, corners with sixteen equivalent H(2)La4 tetrahedra, edges with six equivalent H(2)La4 tetrahedra, and faces with four equivalent H(1)La6 octahedra. The corner-sharing octahedral tilt angles are 55°. is represented by the CIF file [CIF]
data_LaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.941
_cell_length_b   3.941
_cell_length_c   3.941
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   43.271
_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
  La  La0  1  0.000  0.000  0.000  1.0
  H  H1  1  0.500  0.500  0.500  1.0
  H  H2  1  0.250  0.250  0.250  1.0
  H  H3  1  0.750  0.750  0.750  1.0
[/CIF]
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