The material structure described by K3AlH6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form KH6 octahedra that share corners with six equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent H(3), three equivalent H(1), and three equivalent H(2) atoms. 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 six equivalent K(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent K(2), and one Al(1) atom. In the second H site, H(2) is bonded in a 5-coordinate geometry to one K(1), three equivalent K(2), and one Al(1) atom. In the third H site, H(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3AlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.975
_cell_length_b   6.012
_cell_length_c   8.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.564
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.679
_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
  K  K0  1  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.000  0.500  1.0
  K  K2  1  0.494  0.972  0.251  1.0
  K  K3  1  0.006  0.472  0.249  1.0
  K  K4  1  0.506  0.028  0.749  1.0
  K  K5  1  0.994  0.528  0.751  1.0
  Al  Al6  1  0.500  0.500  0.500  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
  H  H8  1  0.667  0.738  0.536  1.0
  H  H9  1  0.833  0.238  0.964  1.0
  H  H10  1  0.333  0.262  0.464  1.0
  H  H11  1  0.167  0.762  0.036  1.0
  H  H12  1  0.764  0.829  0.971  1.0
  H  H13  1  0.736  0.329  0.529  1.0
  H  H14  1  0.236  0.171  0.029  1.0
  H  H15  1  0.264  0.671  0.471  1.0
  H  H16  1  0.059  0.981  0.797  1.0
  H  H17  1  0.441  0.481  0.703  1.0
  H  H18  1  0.941  0.019  0.203  1.0
  H  H19  1  0.559  0.519  0.297  1.0
[/CIF]
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The material structure described by K3AlH6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form KH6 octahedra that share corners with six equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. In the second K site, K(2) is bonded in a 8-coordinate geometry to two equivalent H(3), three equivalent H(1), and three equivalent H(2) atoms. 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 six equivalent K(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-24°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a 5-coordinate geometry to one K(1), three equivalent K(2), and one Al(1) atom. In the second H site, H(2) is bonded in a 5-coordinate geometry to one K(1), three equivalent K(2), and one Al(1) atom. In the third H site, H(3) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3AlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.975
_cell_length_b   6.012
_cell_length_c   8.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.564
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.679
_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
  K  K0  1  0.500  0.500  0.000  1.0
  K  K1  1  0.000  0.000  0.500  1.0
  K  K2  1  0.494  0.972  0.251  1.0
  K  K3  1  0.006  0.472  0.249  1.0
  K  K4  1  0.506  0.028  0.749  1.0
  K  K5  1  0.994  0.528  0.751  1.0
  Al  Al6  1  0.500  0.500  0.500  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
  H  H8  1  0.667  0.738  0.536  1.0
  H  H9  1  0.833  0.238  0.964  1.0
  H  H10  1  0.333  0.262  0.464  1.0
  H  H11  1  0.167  0.762  0.036  1.0
  H  H12  1  0.764  0.829  0.971  1.0
  H  H13  1  0.736  0.329  0.529  1.0
  H  H14  1  0.236  0.171  0.029  1.0
  H  H15  1  0.264  0.671  0.471  1.0
  H  H16  1  0.059  0.981  0.797  1.0
  H  H17  1  0.441  0.481  0.703  1.0
  H  H18  1  0.941  0.019  0.203  1.0
  H  H19  1  0.559  0.519  0.297  1.0
[/CIF]
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