The material described by LiBeH3 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one H(7), one H(8), two equivalent H(6), and two equivalent H(9) atoms. In the second Li site, Li(2) is bonded to one H(3), one H(4), one H(5), one H(7), one H(8), and one H(9) atom to form distorted LiH6 octahedra that share  a cornercorner with one Be(2)H4 tetrahedra,  a cornercorner with one Be(3)H4 tetrahedra, corners with three equivalent Be(1)H4 tetrahedra, and  an edgeedge with one Be(3)H4 tetrahedra. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one H(2), one H(4), one H(5), one H(6), and one H(7) atom. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to one H(1), one H(3), one H(5), and one H(9) atom to form BeH4 tetrahedra that share corners with three equivalent Li(2)H6 octahedra,  a cornercorner with one Be(2)H4 tetrahedra, and  a cornercorner with one Be(3)H4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-63°. In the second Be site, Be(2) is bonded to one H(1), one H(2), one H(4), and one H(6) atom to form BeH4 tetrahedra that share  a cornercorner with one Li(2)H6 octahedra,  a cornercorner with one Be(1)H4 tetrahedra, and  a cornercorner with one Be(3)H4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the third Be site, Be(3) is bonded to one H(2), one H(3), one H(7), and one H(8) atom to form BeH4 tetrahedra that share  a cornercorner with one Li(2)H6 octahedra,  a cornercorner with one Be(1)H4 tetrahedra,  a cornercorner with one Be(2)H4 tetrahedra, and  an edgeedge with one Li(2)H6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a 2-coordinate geometry to one Li(1), one Be(1), and one Be(2) atom. In the second H site, H(2) is bonded in a 3-coordinate geometry to one Li(3), one Be(2), and one Be(3) atom. In the third H site, H(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Be(1), and one Be(3) atom. In the fourth H site, H(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Be(2) atom. In the fifth H site, H(5) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one Be(1) atom. In the sixth H site, H(6) is bonded to one Li(3), two equivalent Li(1), and one Be(2) atom to form a mixture of corner and edge-sharing HLi3Be tetrahedra. In the seventh H site, H(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Be(3) atom. In the eighth H site, H(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Be(3) atom. In the ninth H site, H(9) is bonded to one Li(2), two equivalent Li(1), and one Be(1) atom to form a mixture of distorted corner and edge-sharing HLi3Be tetrahedra. is represented by the CIF card [CIF]
data_LiBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.012
_cell_length_b   6.142
_cell_length_c   6.783
_cell_angle_alpha   104.008
_cell_angle_beta   97.227
_cell_angle_gamma   90.372
_symmetry_Int_Tables_number   1
_cell_volume   240.927
_cell_formula_units_Z   6
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  0.010  0.751  0.005  1.0
  Li  Li1  1  0.990  0.249  0.995  1.0
  Li  Li2  1  0.748  0.074  0.298  1.0
  Li  Li3  1  0.252  0.926  0.702  1.0
  Li  Li4  1  0.761  0.566  0.315  1.0
  Li  Li5  1  0.239  0.434  0.685  1.0
  Be  Be6  1  0.229  0.048  0.325  1.0
  Be  Be7  1  0.771  0.952  0.675  1.0
  Be  Be8  1  0.226  0.617  0.317  1.0
  Be  Be9  1  0.774  0.383  0.683  1.0
  Be  Be10  1  0.436  0.282  0.127  1.0
  Be  Be11  1  0.564  0.718  0.873  1.0
  H  H12  1  0.292  0.820  0.270  1.0
  H  H13  1  0.708  0.180  0.730  1.0
  H  H14  1  0.425  0.503  0.260  1.0
  H  H15  1  0.575  0.497  0.740  1.0
  H  H16  1  0.424  0.136  0.264  1.0
  H  H17  1  0.576  0.864  0.736  1.0
  H  H18  1  0.201  0.636  0.521  1.0
  H  H19  1  0.799  0.364  0.479  1.0
  H  H20  1  0.222  0.134  0.536  1.0
  H  H21  1  0.778  0.866  0.464  1.0
  H  H22  1  0.026  0.537  0.185  1.0
  H  H23  1  0.974  0.463  0.815  1.0
  H  H24  1  0.329  0.723  0.887  1.0
  H  H25  1  0.671  0.277  0.113  1.0
  H  H26  1  0.292  0.229  0.939  1.0
  H  H27  1  0.708  0.771  0.061  1.0
  H  H28  1  0.971  0.937  0.804  1.0
  H  H29  1  0.029  0.063  0.196  1.0
[/CIF]
.
The material described by LiBeH3 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one H(1), one H(7), one H(8), two equivalent H(6), and two equivalent H(9) atoms. In the second Li site, Li(2) is bonded to one H(3), one H(4), one H(5), one H(7), one H(8), and one H(9) atom to form distorted LiH6 octahedra that share  a cornercorner with one Be(2)H4 tetrahedra,  a cornercorner with one Be(3)H4 tetrahedra, corners with three equivalent Be(1)H4 tetrahedra, and  an edgeedge with one Be(3)H4 tetrahedra. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one H(2), one H(4), one H(5), one H(6), and one H(7) atom. There are three inequivalent Be sites. In the first Be site, Be(1) is bonded to one H(1), one H(3), one H(5), and one H(9) atom to form BeH4 tetrahedra that share corners with three equivalent Li(2)H6 octahedra,  a cornercorner with one Be(2)H4 tetrahedra, and  a cornercorner with one Be(3)H4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-63°. In the second Be site, Be(2) is bonded to one H(1), one H(2), one H(4), and one H(6) atom to form BeH4 tetrahedra that share  a cornercorner with one Li(2)H6 octahedra,  a cornercorner with one Be(1)H4 tetrahedra, and  a cornercorner with one Be(3)H4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the third Be site, Be(3) is bonded to one H(2), one H(3), one H(7), and one H(8) atom to form BeH4 tetrahedra that share  a cornercorner with one Li(2)H6 octahedra,  a cornercorner with one Be(1)H4 tetrahedra,  a cornercorner with one Be(2)H4 tetrahedra, and  an edgeedge with one Li(2)H6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are nine inequivalent H sites. In the first H site, H(1) is bonded in a 2-coordinate geometry to one Li(1), one Be(1), and one Be(2) atom. In the second H site, H(2) is bonded in a 3-coordinate geometry to one Li(3), one Be(2), and one Be(3) atom. In the third H site, H(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Be(1), and one Be(3) atom. In the fourth H site, H(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one Be(2) atom. In the fifth H site, H(5) is bonded in a trigonal planar geometry to one Li(2), one Li(3), and one Be(1) atom. In the sixth H site, H(6) is bonded to one Li(3), two equivalent Li(1), and one Be(2) atom to form a mixture of corner and edge-sharing HLi3Be tetrahedra. In the seventh H site, H(7) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Be(3) atom. In the eighth H site, H(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Be(3) atom. In the ninth H site, H(9) is bonded to one Li(2), two equivalent Li(1), and one Be(1) atom to form a mixture of distorted corner and edge-sharing HLi3Be tetrahedra. is represented by the CIF card [CIF]
data_LiBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.012
_cell_length_b   6.142
_cell_length_c   6.783
_cell_angle_alpha   104.008
_cell_angle_beta   97.227
_cell_angle_gamma   90.372
_symmetry_Int_Tables_number   1
_cell_volume   240.927
_cell_formula_units_Z   6
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  0.010  0.751  0.005  1.0
  Li  Li1  1  0.990  0.249  0.995  1.0
  Li  Li2  1  0.748  0.074  0.298  1.0
  Li  Li3  1  0.252  0.926  0.702  1.0
  Li  Li4  1  0.761  0.566  0.315  1.0
  Li  Li5  1  0.239  0.434  0.685  1.0
  Be  Be6  1  0.229  0.048  0.325  1.0
  Be  Be7  1  0.771  0.952  0.675  1.0
  Be  Be8  1  0.226  0.617  0.317  1.0
  Be  Be9  1  0.774  0.383  0.683  1.0
  Be  Be10  1  0.436  0.282  0.127  1.0
  Be  Be11  1  0.564  0.718  0.873  1.0
  H  H12  1  0.292  0.820  0.270  1.0
  H  H13  1  0.708  0.180  0.730  1.0
  H  H14  1  0.425  0.503  0.260  1.0
  H  H15  1  0.575  0.497  0.740  1.0
  H  H16  1  0.424  0.136  0.264  1.0
  H  H17  1  0.576  0.864  0.736  1.0
  H  H18  1  0.201  0.636  0.521  1.0
  H  H19  1  0.799  0.364  0.479  1.0
  H  H20  1  0.222  0.134  0.536  1.0
  H  H21  1  0.778  0.866  0.464  1.0
  H  H22  1  0.026  0.537  0.185  1.0
  H  H23  1  0.974  0.463  0.815  1.0
  H  H24  1  0.329  0.723  0.887  1.0
  H  H25  1  0.671  0.277  0.113  1.0
  H  H26  1  0.292  0.229  0.939  1.0
  H  H27  1  0.708  0.771  0.061  1.0
  H  H28  1  0.971  0.937  0.804  1.0
  H  H29  1  0.029  0.063  0.196  1.0
[/CIF]
.