The material described by LaNi5H6 crystallizes in the trigonal P3m1 space group. La(1) is bonded to six equivalent H(1) and six equivalent H(2) atoms to form LaH12 cuboctahedra that share corners with six equivalent La(1)H12 cuboctahedra, corners with three equivalent Ni(2)H6 octahedra, faces with two equivalent La(1)H12 cuboctahedra, and faces with three equivalent Ni(2)H6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a trigonal non-coplanar geometry to one H(1) and two equivalent H(2) atoms. In the second Ni site, Ni(2) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form distorted NiH6 octahedra that share corners with three equivalent La(1)H12 cuboctahedra and faces with three equivalent La(1)H12 cuboctahedra. In the third Ni site, Ni(3) is bonded in a trigonal non-coplanar geometry to three equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent La(1), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted corner and edge-sharing HLa2Ni3 trigonal bipyramids. In the second H site, H(2) is bonded in a 5-coordinate geometry to two equivalent La(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_LaNi5H6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.301
_cell_length_b   5.301
_cell_length_c   4.201
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   102.256
_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  0.667  0.333  0.896  1.0
  Ni  Ni1  1  0.646  0.823  0.499  1.0
  Ni  Ni2  1  0.177  0.823  0.499  1.0
  Ni  Ni3  1  0.177  0.354  0.499  1.0
  Ni  Ni4  1  0.000  0.000  0.049  1.0
  Ni  Ni5  1  0.333  0.667  0.016  1.0
  H  H6  1  0.675  0.837  0.887  1.0
  H  H7  1  0.163  0.837  0.887  1.0
  H  H8  1  0.163  0.325  0.887  1.0
  H  H9  1  0.313  0.156  0.362  1.0
  H  H10  1  0.844  0.156  0.362  1.0
  H  H11  1  0.844  0.687  0.362  1.0
[/CIF]
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The material described by LaNi5H6 crystallizes in the trigonal P3m1 space group. La(1) is bonded to six equivalent H(1) and six equivalent H(2) atoms to form LaH12 cuboctahedra that share corners with six equivalent La(1)H12 cuboctahedra, corners with three equivalent Ni(2)H6 octahedra, faces with two equivalent La(1)H12 cuboctahedra, and faces with three equivalent Ni(2)H6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a trigonal non-coplanar geometry to one H(1) and two equivalent H(2) atoms. In the second Ni site, Ni(2) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form distorted NiH6 octahedra that share corners with three equivalent La(1)H12 cuboctahedra and faces with three equivalent La(1)H12 cuboctahedra. In the third Ni site, Ni(3) is bonded in a trigonal non-coplanar geometry to three equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent La(1), one Ni(1), one Ni(2), and one Ni(3) atom to form a mixture of distorted corner and edge-sharing HLa2Ni3 trigonal bipyramids. In the second H site, H(2) is bonded in a 5-coordinate geometry to two equivalent La(1), one Ni(2), and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_LaNi5H6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.301
_cell_length_b   5.301
_cell_length_c   4.201
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   102.256
_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  0.667  0.333  0.896  1.0
  Ni  Ni1  1  0.646  0.823  0.499  1.0
  Ni  Ni2  1  0.177  0.823  0.499  1.0
  Ni  Ni3  1  0.177  0.354  0.499  1.0
  Ni  Ni4  1  0.000  0.000  0.049  1.0
  Ni  Ni5  1  0.333  0.667  0.016  1.0
  H  H6  1  0.675  0.837  0.887  1.0
  H  H7  1  0.163  0.837  0.887  1.0
  H  H8  1  0.163  0.325  0.887  1.0
  H  H9  1  0.313  0.156  0.362  1.0
  H  H10  1  0.844  0.156  0.362  1.0
  H  H11  1  0.844  0.687  0.362  1.0
[/CIF]
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