The material structure described by LiMgAlH6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. Li(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form LiH6 octahedra that share corners with two equivalent Al(1)H6 octahedra, corners with six equivalent Mg(1)H6 octahedra, and edges with two equivalent Al(2)H6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. Mg(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form MgH6 octahedra that share corners with four equivalent Al(2)H6 octahedra, corners with six equivalent Li(1)H6 octahedra, and  an edgeedge with one Al(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent Al sites. In the first Al site, 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 edges with three equivalent Mg(1)H6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Al site, Al(2) is bonded to three equivalent H(2) and three equivalent H(3) atoms to form AlH6 octahedra that share corners with six equivalent Mg(1)H6 octahedra and edges with three equivalent Li(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a trigonal planar geometry to one Li(1), one Mg(1), and one Al(1) atom. In the second H site, H(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mg(1), and one Al(2) atom. In the third H site, H(3) is bonded in a trigonal planar geometry to one Li(1), one Mg(1), and one Al(2) atom. is represented by the CIF file [CIF]
data_LiMgAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.000
_cell_length_b   8.000
_cell_length_c   4.374
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   242.449
_cell_formula_units_Z   3
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
  Li  Li0  1  0.296  0.296  0.500  1.0
  Li  Li1  1  0.000  0.704  0.500  1.0
  Li  Li2  1  0.704  0.000  0.500  1.0
  Mg  Mg3  1  0.637  0.637  0.000  1.0
  Mg  Mg4  1  0.000  0.363  0.000  1.0
  Mg  Mg5  1  0.363  0.000  0.000  1.0
  Al  Al6  1  0.000  0.000  0.000  1.0
  Al  Al7  1  0.333  0.667  0.497  1.0
  Al  Al8  1  0.667  0.333  0.503  1.0
  H  H9  1  0.209  0.094  0.779  1.0
  H  H10  1  0.885  0.791  0.779  1.0
  H  H11  1  0.906  0.115  0.779  1.0
  H  H12  1  0.115  0.906  0.221  1.0
  H  H13  1  0.791  0.885  0.221  1.0
  H  H14  1  0.094  0.209  0.221  1.0
  H  H15  1  0.874  0.455  0.729  1.0
  H  H16  1  0.581  0.126  0.729  1.0
  H  H17  1  0.545  0.419  0.729  1.0
  H  H18  1  0.419  0.545  0.271  1.0
  H  H19  1  0.126  0.581  0.271  1.0
  H  H20  1  0.455  0.874  0.271  1.0
  H  H21  1  0.541  0.764  0.724  1.0
  H  H22  1  0.223  0.459  0.724  1.0
  H  H23  1  0.236  0.777  0.724  1.0
  H  H24  1  0.777  0.236  0.276  1.0
  H  H25  1  0.459  0.223  0.276  1.0
  H  H26  1  0.764  0.541  0.276  1.0
[/CIF]
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The material structure described by LiMgAlH6 is Hydrophilite-derived structured and crystallizes in the trigonal P321 space group. Li(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form LiH6 octahedra that share corners with two equivalent Al(1)H6 octahedra, corners with six equivalent Mg(1)H6 octahedra, and edges with two equivalent Al(2)H6 octahedra. The corner-sharing octahedral tilt angles range from 52-55°. Mg(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form MgH6 octahedra that share corners with four equivalent Al(2)H6 octahedra, corners with six equivalent Li(1)H6 octahedra, and  an edgeedge with one Al(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are two inequivalent Al sites. In the first Al site, 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 edges with three equivalent Mg(1)H6 octahedra. The corner-sharing octahedral tilt angles are 53°. In the second Al site, Al(2) is bonded to three equivalent H(2) and three equivalent H(3) atoms to form AlH6 octahedra that share corners with six equivalent Mg(1)H6 octahedra and edges with three equivalent Li(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a trigonal planar geometry to one Li(1), one Mg(1), and one Al(1) atom. In the second H site, H(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mg(1), and one Al(2) atom. In the third H site, H(3) is bonded in a trigonal planar geometry to one Li(1), one Mg(1), and one Al(2) atom. is represented by the CIF file [CIF]
data_LiMgAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.000
_cell_length_b   8.000
_cell_length_c   4.374
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   242.449
_cell_formula_units_Z   3
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
  Li  Li0  1  0.296  0.296  0.500  1.0
  Li  Li1  1  0.000  0.704  0.500  1.0
  Li  Li2  1  0.704  0.000  0.500  1.0
  Mg  Mg3  1  0.637  0.637  0.000  1.0
  Mg  Mg4  1  0.000  0.363  0.000  1.0
  Mg  Mg5  1  0.363  0.000  0.000  1.0
  Al  Al6  1  0.000  0.000  0.000  1.0
  Al  Al7  1  0.333  0.667  0.497  1.0
  Al  Al8  1  0.667  0.333  0.503  1.0
  H  H9  1  0.209  0.094  0.779  1.0
  H  H10  1  0.885  0.791  0.779  1.0
  H  H11  1  0.906  0.115  0.779  1.0
  H  H12  1  0.115  0.906  0.221  1.0
  H  H13  1  0.791  0.885  0.221  1.0
  H  H14  1  0.094  0.209  0.221  1.0
  H  H15  1  0.874  0.455  0.729  1.0
  H  H16  1  0.581  0.126  0.729  1.0
  H  H17  1  0.545  0.419  0.729  1.0
  H  H18  1  0.419  0.545  0.271  1.0
  H  H19  1  0.126  0.581  0.271  1.0
  H  H20  1  0.455  0.874  0.271  1.0
  H  H21  1  0.541  0.764  0.724  1.0
  H  H22  1  0.223  0.459  0.724  1.0
  H  H23  1  0.236  0.777  0.724  1.0
  H  H24  1  0.777  0.236  0.276  1.0
  H  H25  1  0.459  0.223  0.276  1.0
  H  H26  1  0.764  0.541  0.276  1.0
[/CIF]
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