The crystal structure described by LiMg2RuH7 crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent H(1) atoms. Mg(1) is bonded in a distorted single-bond geometry to one H(2) and nine equivalent H(1) atoms. Ru(1) is bonded in an octahedral geometry to six equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to one Li(1), three equivalent Mg(1), and one Ru(1) atom to form a mixture of distorted edge, face, and corner-sharing HLiMg3Ru square pyramids. In the second H site, H(2) is bonded in a linear geometry to two equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_LiMg2H7Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.696
_cell_length_b   4.696
_cell_length_c   10.699
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   204.363
_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
  Li  Li0  1  0.000  0.000  0.250  1.0
  Li  Li1  1  0.000  0.000  0.750  1.0
  Mg  Mg2  1  0.333  0.667  0.425  1.0
  Mg  Mg3  1  0.667  0.333  0.575  1.0
  Mg  Mg4  1  0.667  0.333  0.925  1.0
  Mg  Mg5  1  0.333  0.667  0.075  1.0
  H  H6  1  0.166  0.834  0.904  1.0
  H  H7  1  0.166  0.332  0.904  1.0
  H  H8  1  0.668  0.834  0.904  1.0
  H  H9  1  0.834  0.166  0.096  1.0
  H  H10  1  0.834  0.668  0.096  1.0
  H  H11  1  0.332  0.166  0.096  1.0
  H  H12  1  0.834  0.166  0.404  1.0
  H  H13  1  0.834  0.668  0.404  1.0
  H  H14  1  0.332  0.166  0.404  1.0
  H  H15  1  0.166  0.834  0.596  1.0
  H  H16  1  0.166  0.332  0.596  1.0
  H  H17  1  0.668  0.834  0.596  1.0
  H  H18  1  0.333  0.667  0.250  1.0
  H  H19  1  0.667  0.333  0.750  1.0
  Ru  Ru20  1  0.000  0.000  0.500  1.0
  Ru  Ru21  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by LiMg2RuH7 crystallizes in the hexagonal P6_3/mmc space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent H(1) atoms. Mg(1) is bonded in a distorted single-bond geometry to one H(2) and nine equivalent H(1) atoms. Ru(1) is bonded in an octahedral geometry to six equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to one Li(1), three equivalent Mg(1), and one Ru(1) atom to form a mixture of distorted edge, face, and corner-sharing HLiMg3Ru square pyramids. In the second H site, H(2) is bonded in a linear geometry to two equivalent Mg(1) atoms. is represented by the CIF file [CIF]
data_LiMg2H7Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.696
_cell_length_b   4.696
_cell_length_c   10.699
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   204.363
_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
  Li  Li0  1  0.000  0.000  0.250  1.0
  Li  Li1  1  0.000  0.000  0.750  1.0
  Mg  Mg2  1  0.333  0.667  0.425  1.0
  Mg  Mg3  1  0.667  0.333  0.575  1.0
  Mg  Mg4  1  0.667  0.333  0.925  1.0
  Mg  Mg5  1  0.333  0.667  0.075  1.0
  H  H6  1  0.166  0.834  0.904  1.0
  H  H7  1  0.166  0.332  0.904  1.0
  H  H8  1  0.668  0.834  0.904  1.0
  H  H9  1  0.834  0.166  0.096  1.0
  H  H10  1  0.834  0.668  0.096  1.0
  H  H11  1  0.332  0.166  0.096  1.0
  H  H12  1  0.834  0.166  0.404  1.0
  H  H13  1  0.834  0.668  0.404  1.0
  H  H14  1  0.332  0.166  0.404  1.0
  H  H15  1  0.166  0.834  0.596  1.0
  H  H16  1  0.166  0.332  0.596  1.0
  H  H17  1  0.668  0.834  0.596  1.0
  H  H18  1  0.333  0.667  0.250  1.0
  H  H19  1  0.667  0.333  0.750  1.0
  Ru  Ru20  1  0.000  0.000  0.500  1.0
  Ru  Ru21  1  0.000  0.000  0.000  1.0
[/CIF]
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