The crystal structure described by PrAlH6 crystallizes in the trigonal R-3m space group. Pr(1) is bonded to twelve equivalent H(1) atoms to form PrH12 cuboctahedra that share corners with six equivalent Al(1)H6 octahedra, edges with six equivalent Pr(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 Pr(1)H12 cuboctahedra and faces with two equivalent Pr(1)H12 cuboctahedra. H(1) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.272
_cell_length_b   4.272
_cell_length_c   4.272
_cell_angle_alpha   98.371
_cell_angle_beta   98.371
_cell_angle_gamma   98.371
_symmetry_Int_Tables_number   1
_cell_volume   75.178
_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
  Pr  Pr0  1  0.500  0.500  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.294  0.938  0.294  1.0
  H  H3  1  0.294  0.294  0.938  1.0
  H  H4  1  0.938  0.294  0.294  1.0
  H  H5  1  0.706  0.062  0.706  1.0
  H  H6  1  0.706  0.706  0.062  1.0
  H  H7  1  0.062  0.706  0.706  1.0
[/CIF]
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The crystal structure described by PrAlH6 crystallizes in the trigonal R-3m space group. Pr(1) is bonded to twelve equivalent H(1) atoms to form PrH12 cuboctahedra that share corners with six equivalent Al(1)H6 octahedra, edges with six equivalent Pr(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 Pr(1)H12 cuboctahedra and faces with two equivalent Pr(1)H12 cuboctahedra. H(1) is bonded in a distorted single-bond geometry to two equivalent Pr(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_PrAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.272
_cell_length_b   4.272
_cell_length_c   4.272
_cell_angle_alpha   98.371
_cell_angle_beta   98.371
_cell_angle_gamma   98.371
_symmetry_Int_Tables_number   1
_cell_volume   75.178
_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
  Pr  Pr0  1  0.500  0.500  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.294  0.938  0.294  1.0
  H  H3  1  0.294  0.294  0.938  1.0
  H  H4  1  0.938  0.294  0.294  1.0
  H  H5  1  0.706  0.062  0.706  1.0
  H  H6  1  0.706  0.706  0.062  1.0
  H  H7  1  0.062  0.706  0.706  1.0
[/CIF]
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