The material structure described by AlH3 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one H(3), one H(4), two equivalent H(1), and two equivalent H(2) atoms to form a mixture of corner and edge-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Al site, Al(2) is bonded to two equivalent H(3) and four equivalent H(1) atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles range from 12-46°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one Al(2) atom. In the second H site, H(2) is bonded in a water-like geometry to two equivalent Al(1) atoms. In the third H site, H(3) is bonded in a linear geometry to one Al(1) and one Al(2) atom. In the fourth H site, H(4) is bonded in a linear geometry to two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.379
_cell_length_b   5.748
_cell_length_c   7.340
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.946
_cell_formula_units_Z   6
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
  Al  Al0  1  0.212  0.000  0.914  1.0
  Al  Al1  1  0.788  0.000  0.086  1.0
  Al  Al2  1  0.712  0.500  0.586  1.0
  Al  Al3  1  0.000  0.500  0.000  1.0
  Al  Al4  1  0.288  0.500  0.414  1.0
  Al  Al5  1  0.500  0.000  0.500  1.0
  H  H6  1  0.797  0.702  0.084  1.0
  H  H7  1  0.098  0.000  0.138  1.0
  H  H8  1  0.826  0.500  0.801  1.0
  H  H9  1  0.203  0.702  0.916  1.0
  H  H10  1  0.674  0.000  0.301  1.0
  H  H11  1  0.598  0.500  0.362  1.0
  H  H12  1  0.703  0.798  0.584  1.0
  H  H13  1  0.402  0.500  0.638  1.0
  H  H14  1  0.174  0.500  0.199  1.0
  H  H15  1  0.500  0.000  0.000  1.0
  H  H16  1  0.902  0.000  0.862  1.0
  H  H17  1  0.326  0.000  0.699  1.0
  H  H18  1  0.297  0.798  0.416  1.0
  H  H19  1  0.703  0.202  0.584  1.0
  H  H20  1  0.203  0.298  0.916  1.0
  H  H21  1  0.297  0.202  0.416  1.0
  H  H22  1  0.797  0.298  0.084  1.0
  H  H23  1  0.000  0.500  0.500  1.0
[/CIF]
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The material structure described by AlH3 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one H(3), one H(4), two equivalent H(1), and two equivalent H(2) atoms to form a mixture of corner and edge-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Al site, Al(2) is bonded to two equivalent H(3) and four equivalent H(1) atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedral tilt angles range from 12-46°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 120 degrees geometry to one Al(1) and one Al(2) atom. In the second H site, H(2) is bonded in a water-like geometry to two equivalent Al(1) atoms. In the third H site, H(3) is bonded in a linear geometry to one Al(1) and one Al(2) atom. In the fourth H site, H(4) is bonded in a linear geometry to two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_AlH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.379
_cell_length_b   5.748
_cell_length_c   7.340
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.946
_cell_formula_units_Z   6
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
  Al  Al0  1  0.212  0.000  0.914  1.0
  Al  Al1  1  0.788  0.000  0.086  1.0
  Al  Al2  1  0.712  0.500  0.586  1.0
  Al  Al3  1  0.000  0.500  0.000  1.0
  Al  Al4  1  0.288  0.500  0.414  1.0
  Al  Al5  1  0.500  0.000  0.500  1.0
  H  H6  1  0.797  0.702  0.084  1.0
  H  H7  1  0.098  0.000  0.138  1.0
  H  H8  1  0.826  0.500  0.801  1.0
  H  H9  1  0.203  0.702  0.916  1.0
  H  H10  1  0.674  0.000  0.301  1.0
  H  H11  1  0.598  0.500  0.362  1.0
  H  H12  1  0.703  0.798  0.584  1.0
  H  H13  1  0.402  0.500  0.638  1.0
  H  H14  1  0.174  0.500  0.199  1.0
  H  H15  1  0.500  0.000  0.000  1.0
  H  H16  1  0.902  0.000  0.862  1.0
  H  H17  1  0.326  0.000  0.699  1.0
  H  H18  1  0.297  0.798  0.416  1.0
  H  H19  1  0.703  0.202  0.584  1.0
  H  H20  1  0.203  0.298  0.916  1.0
  H  H21  1  0.297  0.202  0.416  1.0
  H  H22  1  0.797  0.298  0.084  1.0
  H  H23  1  0.000  0.500  0.500  1.0
[/CIF]
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