The material described by La2H5 crystallizes in the tetragonal I4_1md space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to three equivalent H(2) and eight equivalent H(1) atoms. In the second La site, La(2) is bonded in a distorted body-centered cubic geometry to three equivalent H(2) and eight equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form HLa4 tetrahedra that share corners with six equivalent H(2)La6 octahedra, corners with sixteen equivalent H(1)La4 tetrahedra, edges with six equivalent H(1)La4 tetrahedra, and faces with two equivalent H(2)La6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. In the second H site, H(2) is bonded to three equivalent La(1) and three equivalent La(2) atoms to form HLa6 octahedra that share corners with four equivalent H(2)La6 octahedra, corners with twenty-four equivalent H(1)La4 tetrahedra, edges with four equivalent H(2)La6 octahedra, and faces with eight equivalent H(1)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-4°. is represented by the CIF file [CIF]
data_La2H5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.908
_cell_length_b   6.908
_cell_length_c   6.908
_cell_angle_alpha   132.407
_cell_angle_beta   132.407
_cell_angle_gamma   69.587
_symmetry_Int_Tables_number   1
_cell_volume   176.314
_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
  La  La0  1  0.749  0.249  0.500  1.0
  La  La1  1  0.999  0.999  0.000  1.0
  La  La2  1  0.241  0.741  0.500  1.0
  La  La3  1  0.491  0.491  0.000  1.0
  H  H4  1  0.618  0.638  0.518  1.0
  H  H5  1  0.121  0.101  0.482  1.0
  H  H6  1  0.851  0.371  0.982  1.0
  H  H7  1  0.388  0.868  0.018  1.0
  H  H8  1  0.618  0.101  0.980  1.0
  H  H9  1  0.121  0.638  0.020  1.0
  H  H10  1  0.851  0.868  0.480  1.0
  H  H11  1  0.388  0.371  0.520  1.0
  H  H12  1  0.989  0.489  0.500  1.0
  H  H13  1  0.239  0.239  0.000  1.0
[/CIF]
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The material described by La2H5 crystallizes in the tetragonal I4_1md space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to three equivalent H(2) and eight equivalent H(1) atoms. In the second La site, La(2) is bonded in a distorted body-centered cubic geometry to three equivalent H(2) and eight equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent La(1) and two equivalent La(2) atoms to form HLa4 tetrahedra that share corners with six equivalent H(2)La6 octahedra, corners with sixteen equivalent H(1)La4 tetrahedra, edges with six equivalent H(1)La4 tetrahedra, and faces with two equivalent H(2)La6 octahedra. The corner-sharing octahedral tilt angles range from 52-59°. In the second H site, H(2) is bonded to three equivalent La(1) and three equivalent La(2) atoms to form HLa6 octahedra that share corners with four equivalent H(2)La6 octahedra, corners with twenty-four equivalent H(1)La4 tetrahedra, edges with four equivalent H(2)La6 octahedra, and faces with eight equivalent H(1)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-4°. is represented by the CIF file [CIF]
data_La2H5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.908
_cell_length_b   6.908
_cell_length_c   6.908
_cell_angle_alpha   132.407
_cell_angle_beta   132.407
_cell_angle_gamma   69.587
_symmetry_Int_Tables_number   1
_cell_volume   176.314
_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
  La  La0  1  0.749  0.249  0.500  1.0
  La  La1  1  0.999  0.999  0.000  1.0
  La  La2  1  0.241  0.741  0.500  1.0
  La  La3  1  0.491  0.491  0.000  1.0
  H  H4  1  0.618  0.638  0.518  1.0
  H  H5  1  0.121  0.101  0.482  1.0
  H  H6  1  0.851  0.371  0.982  1.0
  H  H7  1  0.388  0.868  0.018  1.0
  H  H8  1  0.618  0.101  0.980  1.0
  H  H9  1  0.121  0.638  0.020  1.0
  H  H10  1  0.851  0.868  0.480  1.0
  H  H11  1  0.388  0.371  0.520  1.0
  H  H12  1  0.989  0.489  0.500  1.0
  H  H13  1  0.239  0.239  0.000  1.0
[/CIF]
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