The crystal structure described by K2LiAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent H(1) atoms to form KH12 cuboctahedra that share corners with twelve equivalent K(1)H12 cuboctahedra, faces with six equivalent K(1)H12 cuboctahedra, faces with four equivalent Li(1)H6 octahedra, and faces with four equivalent Al(1)H6 octahedra. Li(1) is bonded to six equivalent H(1) atoms to form LiH6 octahedra that share corners with six equivalent Al(1)H6 octahedra and faces with eight equivalent K(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 octahedra and faces with eight equivalent K(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. H(1) is bonded in a distorted linear geometry to four equivalent K(1), one Li(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_K2LiAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.487
_cell_length_b   5.487
_cell_length_c   5.487
_cell_angle_alpha   90.043
_cell_angle_beta   119.971
_cell_angle_gamma   119.978
_symmetry_Int_Tables_number   1
_cell_volume   116.854
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  H  H1  1  0.000  0.228  0.772  1.0
  H  H2  1  0.544  0.772  0.772  1.0
  H  H3  1  1.000  0.772  0.228  1.0
  H  H4  1  0.456  0.228  0.228  1.0
  H  H5  1  0.000  0.772  0.772  1.0
  H  H6  1  1.000  0.228  0.228  1.0
  K  K7  1  0.500  0.750  0.250  1.0
  K  K8  1  0.500  0.250  0.750  1.0
  Li  Li9  1  0.000  0.500  0.500  1.0
[/CIF]
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The crystal structure described by K2LiAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. K(1) is bonded to twelve equivalent H(1) atoms to form KH12 cuboctahedra that share corners with twelve equivalent K(1)H12 cuboctahedra, faces with six equivalent K(1)H12 cuboctahedra, faces with four equivalent Li(1)H6 octahedra, and faces with four equivalent Al(1)H6 octahedra. Li(1) is bonded to six equivalent H(1) atoms to form LiH6 octahedra that share corners with six equivalent Al(1)H6 octahedra and faces with eight equivalent K(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. Al(1) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 octahedra and faces with eight equivalent K(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. H(1) is bonded in a distorted linear geometry to four equivalent K(1), one Li(1), and one Al(1) atom. is represented by the CIF card [CIF]
data_K2LiAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.487
_cell_length_b   5.487
_cell_length_c   5.487
_cell_angle_alpha   90.043
_cell_angle_beta   119.971
_cell_angle_gamma   119.978
_symmetry_Int_Tables_number   1
_cell_volume   116.854
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  H  H1  1  0.000  0.228  0.772  1.0
  H  H2  1  0.544  0.772  0.772  1.0
  H  H3  1  1.000  0.772  0.228  1.0
  H  H4  1  0.456  0.228  0.228  1.0
  H  H5  1  0.000  0.772  0.772  1.0
  H  H6  1  1.000  0.228  0.228  1.0
  K  K7  1  0.500  0.750  0.250  1.0
  K  K8  1  0.500  0.250  0.750  1.0
  Li  Li9  1  0.000  0.500  0.500  1.0
[/CIF]
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