The compound described by BaAlH5 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 14-coordinate geometry to two equivalent H(1), three equivalent H(2), three equivalent H(3), three equivalent H(4), and three equivalent H(5) atoms. Al(1) is bonded to one H(2), one H(3), one H(4), one H(5), and two equivalent H(1) atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the second H site, H(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_BaAlH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.102
_cell_length_b   7.061
_cell_length_c   9.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   332.585
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.254  0.345  0.186  1.0
  Ba  Ba1  1  0.754  0.655  0.814  1.0
  Ba  Ba2  1  0.754  0.845  0.314  1.0
  Ba  Ba3  1  0.254  0.155  0.686  1.0
  Al  Al4  1  0.229  0.653  0.540  1.0
  Al  Al5  1  0.729  0.347  0.460  1.0
  Al  Al6  1  0.729  0.153  0.960  1.0
  Al  Al7  1  0.229  0.847  0.040  1.0
  H  H8  1  0.911  0.551  0.507  1.0
  H  H9  1  0.411  0.449  0.493  1.0
  H  H10  1  0.411  0.051  0.993  1.0
  H  H11  1  0.911  0.949  0.007  1.0
  H  H12  1  0.025  0.658  0.083  1.0
  H  H13  1  0.525  0.342  0.917  1.0
  H  H14  1  0.525  0.158  0.417  1.0
  H  H15  1  0.025  0.842  0.583  1.0
  H  H16  1  0.500  0.713  0.077  1.0
  H  H17  1  0.000  0.287  0.923  1.0
  H  H18  1  0.000  0.213  0.423  1.0
  H  H19  1  0.500  0.787  0.577  1.0
  H  H20  1  0.234  0.806  0.860  1.0
  H  H21  1  0.734  0.194  0.140  1.0
  H  H22  1  0.734  0.306  0.640  1.0
  H  H23  1  0.234  0.694  0.360  1.0
  H  H24  1  0.214  0.955  0.205  1.0
  H  H25  1  0.714  0.045  0.795  1.0
  H  H26  1  0.714  0.455  0.295  1.0
  H  H27  1  0.214  0.545  0.705  1.0
[/CIF]
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The compound described by BaAlH5 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 14-coordinate geometry to two equivalent H(1), three equivalent H(2), three equivalent H(3), three equivalent H(4), and three equivalent H(5) atoms. Al(1) is bonded to one H(2), one H(3), one H(4), one H(5), and two equivalent H(1) atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are five inequivalent H sites. In the first H site, H(1) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the second H site, H(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the third H site, H(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fourth H site, H(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. In the fifth H site, H(5) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Al(1) atom. is represented by the CIF card [CIF]
data_BaAlH5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.102
_cell_length_b   7.061
_cell_length_c   9.232
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   332.585
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.254  0.345  0.186  1.0
  Ba  Ba1  1  0.754  0.655  0.814  1.0
  Ba  Ba2  1  0.754  0.845  0.314  1.0
  Ba  Ba3  1  0.254  0.155  0.686  1.0
  Al  Al4  1  0.229  0.653  0.540  1.0
  Al  Al5  1  0.729  0.347  0.460  1.0
  Al  Al6  1  0.729  0.153  0.960  1.0
  Al  Al7  1  0.229  0.847  0.040  1.0
  H  H8  1  0.911  0.551  0.507  1.0
  H  H9  1  0.411  0.449  0.493  1.0
  H  H10  1  0.411  0.051  0.993  1.0
  H  H11  1  0.911  0.949  0.007  1.0
  H  H12  1  0.025  0.658  0.083  1.0
  H  H13  1  0.525  0.342  0.917  1.0
  H  H14  1  0.525  0.158  0.417  1.0
  H  H15  1  0.025  0.842  0.583  1.0
  H  H16  1  0.500  0.713  0.077  1.0
  H  H17  1  0.000  0.287  0.923  1.0
  H  H18  1  0.000  0.213  0.423  1.0
  H  H19  1  0.500  0.787  0.577  1.0
  H  H20  1  0.234  0.806  0.860  1.0
  H  H21  1  0.734  0.194  0.140  1.0
  H  H22  1  0.734  0.306  0.640  1.0
  H  H23  1  0.234  0.694  0.360  1.0
  H  H24  1  0.214  0.955  0.205  1.0
  H  H25  1  0.714  0.045  0.795  1.0
  H  H26  1  0.714  0.455  0.295  1.0
  H  H27  1  0.214  0.545  0.705  1.0
[/CIF]
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