The crystal structure described by BeAlH5 crystallizes in the monoclinic C2/c space group. Be(1) is bonded to two equivalent H(1) and two equivalent H(3) atoms to form BeH4 tetrahedra that share corners with four equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. Al(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form AlH6 octahedra that share corners with two equivalent Al(1)H6 octahedra and corners with four equivalent Be(1)H4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a bent 150 degrees geometry to one Be(1) and one Al(1) atom. In the second H site, H(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Al(1) atoms. In the third H site, H(3) is bonded in a bent 120 degrees geometry to one Be(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BeAlH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.663
_cell_length_b   4.663
_cell_length_c   6.307
_cell_angle_alpha   73.296
_cell_angle_beta   73.296
_cell_angle_gamma   99.533
_symmetry_Int_Tables_number   1
_cell_volume   121.107
_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
  Be  Be0  1  0.670  0.330  0.250  1.0
  Be  Be1  1  0.330  0.670  0.750  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.738  0.642  0.090  1.0
  H  H5  1  0.358  0.262  0.410  1.0
  H  H6  1  0.262  0.358  0.910  1.0
  H  H7  1  0.642  0.738  0.590  1.0
  H  H8  1  0.092  0.908  0.250  1.0
  H  H9  1  0.908  0.092  0.750  1.0
  H  H10  1  0.125  0.685  0.619  1.0
  H  H11  1  0.315  0.875  0.881  1.0
  H  H12  1  0.875  0.315  0.381  1.0
  H  H13  1  0.685  0.125  0.119  1.0
[/CIF]
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The crystal structure described by BeAlH5 crystallizes in the monoclinic C2/c space group. Be(1) is bonded to two equivalent H(1) and two equivalent H(3) atoms to form BeH4 tetrahedra that share corners with four equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. Al(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form AlH6 octahedra that share corners with two equivalent Al(1)H6 octahedra and corners with four equivalent Be(1)H4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a bent 150 degrees geometry to one Be(1) and one Al(1) atom. In the second H site, H(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Al(1) atoms. In the third H site, H(3) is bonded in a bent 120 degrees geometry to one Be(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BeAlH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.663
_cell_length_b   4.663
_cell_length_c   6.307
_cell_angle_alpha   73.296
_cell_angle_beta   73.296
_cell_angle_gamma   99.533
_symmetry_Int_Tables_number   1
_cell_volume   121.107
_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
  Be  Be0  1  0.670  0.330  0.250  1.0
  Be  Be1  1  0.330  0.670  0.750  1.0
  Al  Al2  1  0.000  0.000  0.500  1.0
  Al  Al3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.738  0.642  0.090  1.0
  H  H5  1  0.358  0.262  0.410  1.0
  H  H6  1  0.262  0.358  0.910  1.0
  H  H7  1  0.642  0.738  0.590  1.0
  H  H8  1  0.092  0.908  0.250  1.0
  H  H9  1  0.908  0.092  0.750  1.0
  H  H10  1  0.125  0.685  0.619  1.0
  H  H11  1  0.315  0.875  0.881  1.0
  H  H12  1  0.875  0.315  0.381  1.0
  H  H13  1  0.685  0.125  0.119  1.0
[/CIF]
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