The compound described by Li2NH crystallizes in the orthorhombic Ima2 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(6), one N(1), one N(2), and two equivalent N(3) atoms to form corner-sharing LiLi2N4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one N(1), one N(2), and two equivalent H(3) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Li(6), one N(1), one N(2), two equivalent N(3), one H(1), and one H(2) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Li(6), one N(3), two equivalent N(1), one H(1), and one H(3) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one Li(6), one N(3), two equivalent N(2), one H(2), and one H(3) atom. In the sixth Li site, Li(6) is bonded in a 14-coordinate geometry to two equivalent Li(1), two equivalent Li(3), two equivalent Li(4), two equivalent Li(5), one N(1), one N(2), and four equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Li(3), one Li(6), four equivalent Li(4), and one H(1) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Li(3), one Li(6), four equivalent Li(5), and one H(2) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Li(1), one Li(3), one Li(4), one Li(5), two equivalent Li(6), and one H(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(3), two equivalent Li(4), and one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(3), two equivalent Li(5), and one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Li(2), one Li(4), one Li(5), and one N(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2HN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.155
_cell_length_b   7.155
_cell_length_c   7.155
_cell_angle_alpha   120.461
_cell_angle_beta   120.326
_cell_angle_gamma   89.320
_symmetry_Int_Tables_number   1
_cell_volume   257.485
_cell_formula_units_Z   8
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  0.856  0.114  0.758  1.0
  Li  Li1  1  0.144  0.902  0.258  1.0
  Li  Li2  1  0.630  0.885  0.755  1.0
  Li  Li3  1  0.132  0.385  0.752  1.0
  Li  Li4  1  0.121  0.355  0.244  1.0
  Li  Li5  1  0.605  0.884  0.260  1.0
  Li  Li6  1  0.124  0.884  0.779  1.0
  Li  Li7  1  0.610  0.355  0.733  1.0
  Li  Li8  1  0.370  0.126  0.255  1.0
  Li  Li9  1  0.868  0.620  0.252  1.0
  Li  Li10  1  0.876  0.655  0.760  1.0
  Li  Li11  1  0.390  0.123  0.744  1.0
  Li  Li12  1  0.879  0.123  0.233  1.0
  Li  Li13  1  0.395  0.655  0.279  1.0
  Li  Li14  1  0.994  0.003  0.509  1.0
  Li  Li15  1  0.006  0.515  0.009  1.0
  H  H16  1  0.699  0.314  0.115  1.0
  H  H17  1  0.704  0.599  0.395  1.0
  H  H18  1  0.386  0.301  0.087  1.0
  H  H19  1  0.714  0.301  0.414  1.0
  H  H20  1  0.296  0.691  0.895  1.0
  H  H21  1  0.301  0.416  0.615  1.0
  H  H22  1  0.614  0.700  0.914  1.0
  H  H23  1  0.286  0.700  0.587  1.0
  N  N24  1  0.757  0.252  0.995  1.0
  N  N25  1  0.761  0.776  0.515  1.0
  N  N26  1  0.208  0.242  0.971  1.0
  N  N27  1  0.771  0.242  0.534  1.0
  N  N28  1  0.239  0.754  0.015  1.0
  N  N29  1  0.243  0.238  0.495  1.0
  N  N30  1  0.792  0.762  0.034  1.0
  N  N31  1  0.229  0.762  0.471  1.0
[/CIF]
.
The compound described by Li2NH crystallizes in the orthorhombic Ima2 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Li(6), one N(1), one N(2), and two equivalent N(3) atoms to form corner-sharing LiLi2N4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one N(1), one N(2), and two equivalent H(3) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Li(6), one N(1), one N(2), two equivalent N(3), one H(1), and one H(2) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Li(6), one N(3), two equivalent N(1), one H(1), and one H(3) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one Li(6), one N(3), two equivalent N(2), one H(2), and one H(3) atom. In the sixth Li site, Li(6) is bonded in a 14-coordinate geometry to two equivalent Li(1), two equivalent Li(3), two equivalent Li(4), two equivalent Li(5), one N(1), one N(2), and four equivalent N(3) atoms. There are three inequivalent N sites. In the first N site, N(1) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Li(3), one Li(6), four equivalent Li(4), and one H(1) atom. In the second N site, N(2) is bonded in a distorted single-bond geometry to one Li(1), one Li(2), one Li(3), one Li(6), four equivalent Li(5), and one H(2) atom. In the third N site, N(3) is bonded in a distorted single-bond geometry to one Li(1), one Li(3), one Li(4), one Li(5), two equivalent Li(6), and one H(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(3), two equivalent Li(4), and one N(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(3), two equivalent Li(5), and one N(2) atom. In the third H site, H(3) is bonded in a single-bond geometry to one Li(2), one Li(4), one Li(5), and one N(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2HN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.155
_cell_length_b   7.155
_cell_length_c   7.155
_cell_angle_alpha   120.461
_cell_angle_beta   120.326
_cell_angle_gamma   89.320
_symmetry_Int_Tables_number   1
_cell_volume   257.485
_cell_formula_units_Z   8
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  0.856  0.114  0.758  1.0
  Li  Li1  1  0.144  0.902  0.258  1.0
  Li  Li2  1  0.630  0.885  0.755  1.0
  Li  Li3  1  0.132  0.385  0.752  1.0
  Li  Li4  1  0.121  0.355  0.244  1.0
  Li  Li5  1  0.605  0.884  0.260  1.0
  Li  Li6  1  0.124  0.884  0.779  1.0
  Li  Li7  1  0.610  0.355  0.733  1.0
  Li  Li8  1  0.370  0.126  0.255  1.0
  Li  Li9  1  0.868  0.620  0.252  1.0
  Li  Li10  1  0.876  0.655  0.760  1.0
  Li  Li11  1  0.390  0.123  0.744  1.0
  Li  Li12  1  0.879  0.123  0.233  1.0
  Li  Li13  1  0.395  0.655  0.279  1.0
  Li  Li14  1  0.994  0.003  0.509  1.0
  Li  Li15  1  0.006  0.515  0.009  1.0
  H  H16  1  0.699  0.314  0.115  1.0
  H  H17  1  0.704  0.599  0.395  1.0
  H  H18  1  0.386  0.301  0.087  1.0
  H  H19  1  0.714  0.301  0.414  1.0
  H  H20  1  0.296  0.691  0.895  1.0
  H  H21  1  0.301  0.416  0.615  1.0
  H  H22  1  0.614  0.700  0.914  1.0
  H  H23  1  0.286  0.700  0.587  1.0
  N  N24  1  0.757  0.252  0.995  1.0
  N  N25  1  0.761  0.776  0.515  1.0
  N  N26  1  0.208  0.242  0.971  1.0
  N  N27  1  0.771  0.242  0.534  1.0
  N  N28  1  0.239  0.754  0.015  1.0
  N  N29  1  0.243  0.238  0.495  1.0
  N  N30  1  0.792  0.762  0.034  1.0
  N  N31  1  0.229  0.762  0.471  1.0
[/CIF]
.