The material described by NaAlH4 crystallizes in the orthorhombic Cmc2_1 space group. Na(1) is bonded in a 5-coordinate geometry to two equivalent H(1) and three equivalent H(2) atoms. Al(1) is bonded to one H(1), one H(2), two equivalent H(3), and two equivalent H(4) atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles range from 10-30°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Al(1) atom. In the second H site, H(2) is bonded to three equivalent Na(1) and one Al(1) atom to form corner-sharing HNa3Al tetrahedra. In the third H site, H(3) is bonded in a distorted linear geometry to two equivalent Al(1) atoms. In the fourth H site, H(4) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaAlH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.488
_cell_length_b   5.037
_cell_length_c   7.104
_cell_angle_alpha   90.000
_cell_angle_beta   104.211
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.991
_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
  Na  Na0  1  0.173  0.264  0.345  1.0
  Na  Na1  1  0.827  0.764  0.655  1.0
  Al  Al2  1  0.415  0.295  0.830  1.0
  Al  Al3  1  0.585  0.795  0.170  1.0
  H  H4  1  0.348  0.021  0.696  1.0
  H  H5  1  0.652  0.521  0.304  1.0
  H  H6  1  0.316  0.490  0.632  1.0
  H  H7  1  0.684  0.990  0.368  1.0
  H  H8  1  0.076  0.815  0.153  1.0
  H  H9  1  0.924  0.315  0.847  1.0
  H  H10  1  0.522  0.113  0.044  1.0
  H  H11  1  0.478  0.613  0.956  1.0
[/CIF]
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The material described by NaAlH4 crystallizes in the orthorhombic Cmc2_1 space group. Na(1) is bonded in a 5-coordinate geometry to two equivalent H(1) and three equivalent H(2) atoms. Al(1) is bonded to one H(1), one H(2), two equivalent H(3), and two equivalent H(4) atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles range from 10-30°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted trigonal planar geometry to two equivalent Na(1) and one Al(1) atom. In the second H site, H(2) is bonded to three equivalent Na(1) and one Al(1) atom to form corner-sharing HNa3Al tetrahedra. In the third H site, H(3) is bonded in a distorted linear geometry to two equivalent Al(1) atoms. In the fourth H site, H(4) is bonded in a bent 150 degrees geometry to two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaAlH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.488
_cell_length_b   5.037
_cell_length_c   7.104
_cell_angle_alpha   90.000
_cell_angle_beta   104.211
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.991
_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
  Na  Na0  1  0.173  0.264  0.345  1.0
  Na  Na1  1  0.827  0.764  0.655  1.0
  Al  Al2  1  0.415  0.295  0.830  1.0
  Al  Al3  1  0.585  0.795  0.170  1.0
  H  H4  1  0.348  0.021  0.696  1.0
  H  H5  1  0.652  0.521  0.304  1.0
  H  H6  1  0.316  0.490  0.632  1.0
  H  H7  1  0.684  0.990  0.368  1.0
  H  H8  1  0.076  0.815  0.153  1.0
  H  H9  1  0.924  0.315  0.847  1.0
  H  H10  1  0.522  0.113  0.044  1.0
  H  H11  1  0.478  0.613  0.956  1.0
[/CIF]
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