The crystal structure described by KAlH4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 6-coordinate geometry to one H(2), one H(3), and four equivalent H(1) atoms. Al(1) is bonded in a tetrahedral geometry to one H(2), one H(3), and two equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Al(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one K(1) and one Al(1) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one K(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_KAlH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.720
_cell_length_b   7.271
_cell_length_c   8.768
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.690
_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
  K  K0  1  0.750  0.835  0.824  1.0
  K  K1  1  0.250  0.165  0.176  1.0
  K  K2  1  0.250  0.335  0.676  1.0
  K  K3  1  0.750  0.665  0.324  1.0
  Al  Al4  1  0.250  0.821  0.569  1.0
  Al  Al5  1  0.750  0.179  0.431  1.0
  Al  Al6  1  0.750  0.321  0.931  1.0
  Al  Al7  1  0.250  0.679  0.069  1.0
  H  H8  1  0.979  0.189  0.922  1.0
  H  H9  1  0.479  0.811  0.078  1.0
  H  H10  1  0.021  0.689  0.578  1.0
  H  H11  1  0.521  0.311  0.422  1.0
  H  H12  1  0.021  0.811  0.078  1.0
  H  H13  1  0.521  0.189  0.922  1.0
  H  H14  1  0.979  0.311  0.422  1.0
  H  H15  1  0.479  0.689  0.578  1.0
  H  H16  1  0.250  0.956  0.716  1.0
  H  H17  1  0.750  0.044  0.284  1.0
  H  H18  1  0.750  0.456  0.784  1.0
  H  H19  1  0.250  0.544  0.216  1.0
  H  H20  1  0.750  0.434  0.090  1.0
  H  H21  1  0.250  0.566  0.910  1.0
  H  H22  1  0.250  0.934  0.410  1.0
  H  H23  1  0.750  0.066  0.590  1.0
[/CIF]
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The crystal structure described by KAlH4 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 6-coordinate geometry to one H(2), one H(3), and four equivalent H(1) atoms. Al(1) is bonded in a tetrahedral geometry to one H(2), one H(3), and two equivalent H(1) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted single-bond geometry to two equivalent K(1) and one Al(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one K(1) and one Al(1) atom. In the third H site, H(3) is bonded in a distorted linear geometry to one K(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_KAlH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.720
_cell_length_b   7.271
_cell_length_c   8.768
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.690
_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
  K  K0  1  0.750  0.835  0.824  1.0
  K  K1  1  0.250  0.165  0.176  1.0
  K  K2  1  0.250  0.335  0.676  1.0
  K  K3  1  0.750  0.665  0.324  1.0
  Al  Al4  1  0.250  0.821  0.569  1.0
  Al  Al5  1  0.750  0.179  0.431  1.0
  Al  Al6  1  0.750  0.321  0.931  1.0
  Al  Al7  1  0.250  0.679  0.069  1.0
  H  H8  1  0.979  0.189  0.922  1.0
  H  H9  1  0.479  0.811  0.078  1.0
  H  H10  1  0.021  0.689  0.578  1.0
  H  H11  1  0.521  0.311  0.422  1.0
  H  H12  1  0.021  0.811  0.078  1.0
  H  H13  1  0.521  0.189  0.922  1.0
  H  H14  1  0.979  0.311  0.422  1.0
  H  H15  1  0.479  0.689  0.578  1.0
  H  H16  1  0.250  0.956  0.716  1.0
  H  H17  1  0.750  0.044  0.284  1.0
  H  H18  1  0.750  0.456  0.784  1.0
  H  H19  1  0.250  0.544  0.216  1.0
  H  H20  1  0.750  0.434  0.090  1.0
  H  H21  1  0.250  0.566  0.910  1.0
  H  H22  1  0.250  0.934  0.410  1.0
  H  H23  1  0.750  0.066  0.590  1.0
[/CIF]
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