The material described by NdAlH6 crystallizes in the trigonal R-3m space group. Nd(1) is bonded to twelve equivalent H(1) atoms to form NdH12 cuboctahedra that share corners with six equivalent Al(1)H6 octahedra, edges with six equivalent Nd(1)H12 cuboctahedra, and faces with two equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles are 41°. Al(1) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent Nd(1)H12 cuboctahedra and faces with two equivalent Nd(1)H12 cuboctahedra. H(1) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_NdAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.240
_cell_length_b   4.240
_cell_length_c   4.240
_cell_angle_alpha   98.384
_cell_angle_beta   98.384
_cell_angle_gamma   98.384
_symmetry_Int_Tables_number   1
_cell_volume   73.532
_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
  Nd  Nd0  1  0.500  0.500  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.296  0.939  0.296  1.0
  H  H3  1  0.296  0.296  0.939  1.0
  H  H4  1  0.939  0.296  0.296  1.0
  H  H5  1  0.704  0.061  0.704  1.0
  H  H6  1  0.704  0.704  0.061  1.0
  H  H7  1  0.061  0.704  0.704  1.0
[/CIF]
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The material described by NdAlH6 crystallizes in the trigonal R-3m space group. Nd(1) is bonded to twelve equivalent H(1) atoms to form NdH12 cuboctahedra that share corners with six equivalent Al(1)H6 octahedra, edges with six equivalent Nd(1)H12 cuboctahedra, and faces with two equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles are 41°. Al(1) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent Nd(1)H12 cuboctahedra and faces with two equivalent Nd(1)H12 cuboctahedra. H(1) is bonded in a distorted single-bond geometry to two equivalent Nd(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_NdAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.240
_cell_length_b   4.240
_cell_length_c   4.240
_cell_angle_alpha   98.384
_cell_angle_beta   98.384
_cell_angle_gamma   98.384
_symmetry_Int_Tables_number   1
_cell_volume   73.532
_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
  Nd  Nd0  1  0.500  0.500  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.296  0.939  0.296  1.0
  H  H3  1  0.296  0.296  0.939  1.0
  H  H4  1  0.939  0.296  0.296  1.0
  H  H5  1  0.704  0.061  0.704  1.0
  H  H6  1  0.704  0.704  0.061  1.0
  H  H7  1  0.061  0.704  0.704  1.0
[/CIF]
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