The material described by LaH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. La(1) is bonded to four equivalent H(2) and eight equivalent H(1) atoms to form a mixture of distorted face, corner, and edge-sharing LaH12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent La(1) atoms to form a mixture of corner and edge-sharing HLa4 tetrahedra. In the second H site, H(2) is bonded in a square co-planar geometry to four equivalent La(1) atoms. is represented by the CIF card [CIF]
data_LaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.048
_cell_length_b   4.048
_cell_length_c   4.048
_cell_angle_alpha   124.745
_cell_angle_beta   124.745
_cell_angle_gamma   81.961
_symmetry_Int_Tables_number   1
_cell_volume   43.068
_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  0.750  0.250  0.500  1.0
  H  H2  1  0.250  0.750  0.500  1.0
  H  H3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by LaH3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. La(1) is bonded to four equivalent H(2) and eight equivalent H(1) atoms to form a mixture of distorted face, corner, and edge-sharing LaH12 cuboctahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent La(1) atoms to form a mixture of corner and edge-sharing HLa4 tetrahedra. In the second H site, H(2) is bonded in a square co-planar geometry to four equivalent La(1) atoms. is represented by the CIF card [CIF]
data_LaH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.048
_cell_length_b   4.048
_cell_length_c   4.048
_cell_angle_alpha   124.745
_cell_angle_beta   124.745
_cell_angle_gamma   81.961
_symmetry_Int_Tables_number   1
_cell_volume   43.068
_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  0.750  0.250  0.500  1.0
  H  H2  1  0.250  0.750  0.500  1.0
  H  H3  1  0.500  0.500  0.000  1.0
[/CIF]
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