The material described by LiMgB3(NH9)2 crystallizes in the hexagonal P6_3 space group. Li(1) is bonded to three equivalent H(1) and three equivalent H(4) atoms to form LiH6 octahedra that share corners with six equivalent B(1)H4 tetrahedra. Mg(1) is bonded to one N(1), one N(2), three equivalent H(5), and three equivalent H(6) atoms to form MgH6N2 hexagonal bipyramids that share edges with three equivalent B(1)H4 tetrahedra. B(1) is bonded to one H(1), one H(4), one H(5), and one H(6) atom to form BH4 tetrahedra that share corners with two equivalent Li(1)H6 octahedra and  an edgeedge with one Mg(1)H6N2 hexagonal bipyramid. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and three equivalent H(2,3) atoms. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one Mg(1) and three equivalent H(2,3) atoms. There are five inequivalent H sites. In the first H site, H(1) is bonded in a bent 120 degrees geometry to one Li(1) and one B(1) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(4) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one B(1) atom. In the fourth H site, H(5) is bonded in a distorted L-shaped geometry to one Mg(1) and one B(1) atom. In the fifth H site, H(6) is bonded in a distorted L-shaped geometry to one Mg(1) and one B(1) atom. is represented by the CIF file [CIF]
data_LiMgB3(H9N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.697
_cell_length_b   7.697
_cell_length_c   7.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.721
_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  0.208  1.0
  Li  Li1  1  0.000  0.000  0.708  1.0
  Mg  Mg2  1  0.667  0.333  0.477  1.0
  Mg  Mg3  1  0.333  0.667  0.977  1.0
  B  B4  1  0.951  0.255  0.471  1.0
  B  B5  1  0.745  0.695  0.471  1.0
  B  B6  1  0.305  0.049  0.471  1.0
  B  B7  1  0.049  0.745  0.971  1.0
  B  B8  1  0.255  0.305  0.971  1.0
  B  B9  1  0.695  0.951  0.971  1.0
  H  H10  1  0.954  0.754  0.093  1.0
  H  H11  1  0.799  0.046  0.093  1.0
  H  H12  1  0.246  0.201  0.093  1.0
  H  H13  1  0.695  0.226  0.157  1.0
  H  H14  1  0.774  0.469  0.157  1.0
  H  H15  1  0.531  0.305  0.157  1.0
  H  H16  1  0.318  0.782  0.298  1.0
  H  H17  1  0.218  0.536  0.298  1.0
  H  H18  1  0.464  0.682  0.298  1.0
  H  H19  1  0.016  0.234  0.335  1.0
  H  H20  1  0.218  0.984  0.335  1.0
  H  H21  1  0.766  0.782  0.335  1.0
  H  H22  1  0.974  0.426  0.472  1.0
  H  H23  1  0.452  0.026  0.472  1.0
  H  H24  1  0.574  0.548  0.472  1.0
  H  H25  1  0.773  0.126  0.485  1.0
  H  H26  1  0.874  0.647  0.485  1.0
  H  H27  1  0.353  0.227  0.485  1.0
  H  H28  1  0.046  0.246  0.593  1.0
  H  H29  1  0.201  0.954  0.593  1.0
  H  H30  1  0.754  0.799  0.593  1.0
  H  H31  1  0.305  0.774  0.657  1.0
  H  H32  1  0.226  0.531  0.657  1.0
  H  H33  1  0.469  0.695  0.657  1.0
  H  H34  1  0.682  0.218  0.798  1.0
  H  H35  1  0.782  0.464  0.798  1.0
  H  H36  1  0.536  0.318  0.798  1.0
  H  H37  1  0.984  0.766  0.835  1.0
  H  H38  1  0.782  0.016  0.835  1.0
  H  H39  1  0.234  0.218  0.835  1.0
  H  H40  1  0.026  0.574  0.972  1.0
  H  H41  1  0.548  0.974  0.972  1.0
  H  H42  1  0.426  0.452  0.972  1.0
  H  H43  1  0.227  0.874  0.985  1.0
  H  H44  1  0.126  0.353  0.985  1.0
  H  H45  1  0.647  0.773  0.985  1.0
  N  N46  1  0.667  0.333  0.207  1.0
  N  N47  1  0.333  0.667  0.248  1.0
  N  N48  1  0.333  0.667  0.707  1.0
  N  N49  1  0.667  0.333  0.748  1.0
[/CIF]
.
The material described by LiMgB3(NH9)2 crystallizes in the hexagonal P6_3 space group. Li(1) is bonded to three equivalent H(1) and three equivalent H(4) atoms to form LiH6 octahedra that share corners with six equivalent B(1)H4 tetrahedra. Mg(1) is bonded to one N(1), one N(2), three equivalent H(5), and three equivalent H(6) atoms to form MgH6N2 hexagonal bipyramids that share edges with three equivalent B(1)H4 tetrahedra. B(1) is bonded to one H(1), one H(4), one H(5), and one H(6) atom to form BH4 tetrahedra that share corners with two equivalent Li(1)H6 octahedra and  an edgeedge with one Mg(1)H6N2 hexagonal bipyramid. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent N sites. In the first N site, N(1) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1) and three equivalent H(2,3) atoms. In the second N site, N(2) is bonded in a distorted tetrahedral geometry to one Mg(1) and three equivalent H(2,3) atoms. There are five inequivalent H sites. In the first H site, H(1) is bonded in a bent 120 degrees geometry to one Li(1) and one B(1) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one N(1) atom. In the third H site, H(4) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one B(1) atom. In the fourth H site, H(5) is bonded in a distorted L-shaped geometry to one Mg(1) and one B(1) atom. In the fifth H site, H(6) is bonded in a distorted L-shaped geometry to one Mg(1) and one B(1) atom. is represented by the CIF file [CIF]
data_LiMgB3(H9N)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.697
_cell_length_b   7.697
_cell_length_c   7.848
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   402.721
_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  0.208  1.0
  Li  Li1  1  0.000  0.000  0.708  1.0
  Mg  Mg2  1  0.667  0.333  0.477  1.0
  Mg  Mg3  1  0.333  0.667  0.977  1.0
  B  B4  1  0.951  0.255  0.471  1.0
  B  B5  1  0.745  0.695  0.471  1.0
  B  B6  1  0.305  0.049  0.471  1.0
  B  B7  1  0.049  0.745  0.971  1.0
  B  B8  1  0.255  0.305  0.971  1.0
  B  B9  1  0.695  0.951  0.971  1.0
  H  H10  1  0.954  0.754  0.093  1.0
  H  H11  1  0.799  0.046  0.093  1.0
  H  H12  1  0.246  0.201  0.093  1.0
  H  H13  1  0.695  0.226  0.157  1.0
  H  H14  1  0.774  0.469  0.157  1.0
  H  H15  1  0.531  0.305  0.157  1.0
  H  H16  1  0.318  0.782  0.298  1.0
  H  H17  1  0.218  0.536  0.298  1.0
  H  H18  1  0.464  0.682  0.298  1.0
  H  H19  1  0.016  0.234  0.335  1.0
  H  H20  1  0.218  0.984  0.335  1.0
  H  H21  1  0.766  0.782  0.335  1.0
  H  H22  1  0.974  0.426  0.472  1.0
  H  H23  1  0.452  0.026  0.472  1.0
  H  H24  1  0.574  0.548  0.472  1.0
  H  H25  1  0.773  0.126  0.485  1.0
  H  H26  1  0.874  0.647  0.485  1.0
  H  H27  1  0.353  0.227  0.485  1.0
  H  H28  1  0.046  0.246  0.593  1.0
  H  H29  1  0.201  0.954  0.593  1.0
  H  H30  1  0.754  0.799  0.593  1.0
  H  H31  1  0.305  0.774  0.657  1.0
  H  H32  1  0.226  0.531  0.657  1.0
  H  H33  1  0.469  0.695  0.657  1.0
  H  H34  1  0.682  0.218  0.798  1.0
  H  H35  1  0.782  0.464  0.798  1.0
  H  H36  1  0.536  0.318  0.798  1.0
  H  H37  1  0.984  0.766  0.835  1.0
  H  H38  1  0.782  0.016  0.835  1.0
  H  H39  1  0.234  0.218  0.835  1.0
  H  H40  1  0.026  0.574  0.972  1.0
  H  H41  1  0.548  0.974  0.972  1.0
  H  H42  1  0.426  0.452  0.972  1.0
  H  H43  1  0.227  0.874  0.985  1.0
  H  H44  1  0.126  0.353  0.985  1.0
  H  H45  1  0.647  0.773  0.985  1.0
  N  N46  1  0.667  0.333  0.207  1.0
  N  N47  1  0.333  0.667  0.248  1.0
  N  N48  1  0.333  0.667  0.707  1.0
  N  N49  1  0.667  0.333  0.748  1.0
[/CIF]
.