The structure described by LiMgH3 is Calcite structured and crystallizes in the trigonal R3c space group. Li(1) is bonded to six equivalent H(1) atoms to form distorted LiH6 octahedra that share corners with three equivalent Mg(1)H6 octahedra, corners with six equivalent Li(1)H6 octahedra, edges with three equivalent Mg(1)H6 octahedra, and  a faceface with one Mg(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. Mg(1) is bonded to six equivalent H(1) atoms to form MgH6 octahedra that share corners with three equivalent Li(1)H6 octahedra, corners with six equivalent Mg(1)H6 octahedra, edges with three equivalent Li(1)H6 octahedra, and  a faceface with one Li(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. H(1) is bonded to two equivalent Li(1) and two equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing HLi2Mg2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMgH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.251
_cell_length_b   5.251
_cell_length_c   5.251
_cell_angle_alpha   55.930
_cell_angle_beta   55.930
_cell_angle_gamma   55.930
_symmetry_Int_Tables_number   1
_cell_volume   92.744
_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  0.289  0.289  0.289  1.0
  Li  Li1  1  0.789  0.789  0.789  1.0
  Mg  Mg2  1  0.998  0.998  0.998  1.0
  Mg  Mg3  1  0.498  0.498  0.498  1.0
  H  H4  1  0.102  0.701  0.389  1.0
  H  H5  1  0.701  0.389  0.102  1.0
  H  H6  1  0.389  0.102  0.701  1.0
  H  H7  1  0.889  0.201  0.602  1.0
  H  H8  1  0.602  0.889  0.201  1.0
  H  H9  1  0.201  0.602  0.889  1.0
[/CIF]
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The structure described by LiMgH3 is Calcite structured and crystallizes in the trigonal R3c space group. Li(1) is bonded to six equivalent H(1) atoms to form distorted LiH6 octahedra that share corners with three equivalent Mg(1)H6 octahedra, corners with six equivalent Li(1)H6 octahedra, edges with three equivalent Mg(1)H6 octahedra, and  a faceface with one Mg(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. Mg(1) is bonded to six equivalent H(1) atoms to form MgH6 octahedra that share corners with three equivalent Li(1)H6 octahedra, corners with six equivalent Mg(1)H6 octahedra, edges with three equivalent Li(1)H6 octahedra, and  a faceface with one Li(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 45-62°. H(1) is bonded to two equivalent Li(1) and two equivalent Mg(1) atoms to form a mixture of distorted corner and edge-sharing HLi2Mg2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMgH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.251
_cell_length_b   5.251
_cell_length_c   5.251
_cell_angle_alpha   55.930
_cell_angle_beta   55.930
_cell_angle_gamma   55.930
_symmetry_Int_Tables_number   1
_cell_volume   92.744
_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  0.289  0.289  0.289  1.0
  Li  Li1  1  0.789  0.789  0.789  1.0
  Mg  Mg2  1  0.998  0.998  0.998  1.0
  Mg  Mg3  1  0.498  0.498  0.498  1.0
  H  H4  1  0.102  0.701  0.389  1.0
  H  H5  1  0.701  0.389  0.102  1.0
  H  H6  1  0.389  0.102  0.701  1.0
  H  H7  1  0.889  0.201  0.602  1.0
  H  H8  1  0.602  0.889  0.201  1.0
  H  H9  1  0.201  0.602  0.889  1.0
[/CIF]
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