The crystal structure described by Li2BeH4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one H(14), one H(2), and one H(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one H(10), one H(13), one H(2), one H(23), and one H(9) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one H(12), one H(15), and one H(2) atom. In the fourth Li site, Li(4) is bonded in a water-like geometry to one H(16) and one H(8) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one H(1), one H(19), one H(20), one H(4), and one H(5) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one H(18), one H(20), one H(3), and one H(4) atom. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one H(11), one H(19), one H(20), one H(21), and one H(6) atom. In the eighth Li site, Li(8) is bonded in a distorted rectangular see-saw-like geometry to one H(1), one H(11), one H(12), and one H(15) atom. In the ninth Li site, Li(9) is bonded in a distorted L-shaped geometry to one H(13) and one H(2) atom. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one H(10), one H(13), one H(14), and one H(23) atom. In the eleventh Li site, Li(11) is bonded in a distorted trigonal bipyramidal geometry to one H(1), one H(17), one H(18), one H(19), and one H(3) atom. In the twelfth Li site, Li(12) is bonded in a distorted rectangular see-saw-like geometry to one H(1), one H(17), one H(20), and one H(4) atom. There are six inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted L-shaped geometry to one H(16) and one H(8) atom. In the second Be site, Be(2) is bonded in a single-bond geometry to one H(7) atom. In the third Be site, Be(3) is bonded in a distorted trigonal non-coplanar geometry to one H(12), one H(15), and one H(7) atom. In the fourth Be site, Be(4) is bonded in a tetrahedral geometry to one H(11), one H(16), one H(7), and one H(8) atom. In the fifth Be site, Be(5) is bonded in a trigonal non-coplanar geometry to one H(14), one H(17), and one H(4) atom. In the sixth Be site, Be(6) is bonded in a trigonal non-coplanar geometry to one H(13), one H(18), and one H(3) atom. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a rectangular see-saw-like geometry to one Li(11), one Li(12), one Li(5), and one Li(8) atom. In the second H site, H(2) is bonded to one Li(1), one Li(2), one Li(3), and one Li(9) atom to form edge-sharing HLi4 tetrahedra. In the third H site, H(3) is bonded in a 3-coordinate geometry to one Li(11), one Li(6), and one Be(6) atom. In the fourth H site, H(4) is bonded in a distorted trigonal pyramidal geometry to one Li(12), one Li(5), one Li(6), and one Be(5) atom. In the fifth H site, H(5) is bonded in a distorted bent 120 degrees geometry to one Li(5) and one H(22) atom. In the sixth H site, H(6) is bonded in a distorted L-shaped geometry to one Li(7) and one H(21) atom. In the seventh H site, H(7) is bonded in a T-shaped geometry to one Be(2), one Be(3), and one Be(4) atom. In the eighth H site, H(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Be(1), and one Be(4) atom. In the ninth H site, H(9) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one H(24) atom. In the tenth H site, H(10) is bonded in a 3-coordinate geometry to one Li(10), one Li(2), and one H(23) atom. In the eleventh H site, H(11) is bonded in a distorted trigonal planar geometry to one Li(7), one Li(8), and one Be(4) atom. In the twelfth H site, H(12) is bonded in a 3-coordinate geometry to one Li(3), one Li(8), and one Be(3) atom. In the thirteenth H site, H(13) is bonded to one Li(10), one Li(2), one Li(9), and one Be(6) atom to form edge-sharing HLi3Be tetrahedra. In the fourteenth H site, H(14) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(10), and one Be(5) atom. In the fifteenth H site, H(15) is bonded in a distorted T-shaped geometry to one Li(3), one Li(8), and one Be(3) atom. In the sixteenth H site, H(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Be(1), and one Be(4) atom. In the seventeenth H site, H(17) is bonded in a distorted T-shaped geometry to one Li(11), one Li(12), and one Be(5) atom. In the eighteenth H site, H(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(11), one Li(6), and one Be(6) atom. In the nineteenth H site, H(19) is bonded in a 3-coordinate geometry to one Li(11), one Li(5), and one Li(7) atom. In the twentieth H site, H(20) is bonded in a 4-coordinate geometry to one Li(12), one Li(5), one Li(6), and one Li(7) atom. In the twenty-first H site, H(21) is bonded in a distorted L-shaped geometry to one Li(7) and one H(6) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one H(5) atom. In the twenty-third H site, H(23) is bonded in a 3-coordinate geometry to one Li(10), one Li(2), and one H(10) atom. In the twenty-fourth H site, H(24) is bonded in a distorted single-bond geometry to one H(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2BeH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.960
_cell_length_b   6.615
_cell_length_c   12.354
_cell_angle_alpha   98.679
_cell_angle_beta   93.143
_cell_angle_gamma   89.894
_symmetry_Int_Tables_number   1
_cell_volume   400.064
_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  0.415  0.439  0.153  1.0
  Li  Li1  1  0.377  0.014  0.169  1.0
  Li  Li2  1  0.426  0.277  0.366  1.0
  Li  Li3  1  0.326  0.749  0.344  1.0
  Li  Li4  1  0.396  0.498  0.790  1.0
  Li  Li5  1  0.464  0.066  0.875  1.0
  Li  Li6  1  0.633  0.927  0.670  1.0
  Li  Li7  1  0.948  0.483  0.581  1.0
  Li  Li8  1  0.943  0.236  0.196  1.0
  Li  Li9  1  0.902  0.710  0.119  1.0
  Li  Li10  1  0.898  0.726  0.853  1.0
  Li  Li11  1  0.915  0.309  0.802  1.0
  Be  Be12  1  0.800  0.602  0.317  1.0
  Be  Be13  1  0.807  0.940  0.318  1.0
  Be  Be14  1  0.900  0.232  0.413  1.0
  Be  Be15  1  0.855  0.776  0.459  1.0
  Be  Be16  1  0.058  0.391  0.983  1.0
  Be  Be17  1  0.004  0.041  0.991  1.0
  H  H18  1  0.036  0.509  0.729  1.0
  H  H19  1  0.289  0.270  0.232  1.0
  H  H20  1  0.190  0.915  0.925  1.0
  H  H21  1  0.240  0.344  0.893  1.0
  H  H22  1  0.446  0.580  0.622  1.0
  H  H23  1  0.423  0.014  0.533  1.0
  H  H24  1  0.921  0.996  0.431  1.0
  H  H25  1  0.030  0.615  0.407  1.0
  H  H26  1  0.445  0.211  0.054  1.0
  H  H27  1  0.511  0.747  0.075  1.0
  H  H28  1  0.884  0.791  0.575  1.0
  H  H29  1  0.149  0.302  0.467  1.0
  H  H30  1  0.023  0.983  0.103  1.0
  H  H31  1  0.178  0.545  0.065  1.0
  H  H32  1  0.695  0.290  0.488  1.0
  H  H33  1  0.623  0.628  0.412  1.0
  H  H34  1  0.826  0.488  0.930  1.0
  H  H35  1  0.751  0.960  0.945  1.0
  H  H36  1  0.560  0.760  0.771  1.0
  H  H37  1  0.595  0.187  0.750  1.0
  H  H38  1  0.318  0.949  0.554  1.0
  H  H39  1  0.440  0.491  0.574  1.0
  H  H40  1  0.580  0.814  0.039  1.0
  H  H41  1  0.603  0.235  0.056  1.0
[/CIF]
.
The crystal structure described by Li2BeH4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one H(14), one H(2), and one H(9) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one H(10), one H(13), one H(2), one H(23), and one H(9) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one H(12), one H(15), and one H(2) atom. In the fourth Li site, Li(4) is bonded in a water-like geometry to one H(16) and one H(8) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one H(1), one H(19), one H(20), one H(4), and one H(5) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one H(18), one H(20), one H(3), and one H(4) atom. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one H(11), one H(19), one H(20), one H(21), and one H(6) atom. In the eighth Li site, Li(8) is bonded in a distorted rectangular see-saw-like geometry to one H(1), one H(11), one H(12), and one H(15) atom. In the ninth Li site, Li(9) is bonded in a distorted L-shaped geometry to one H(13) and one H(2) atom. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one H(10), one H(13), one H(14), and one H(23) atom. In the eleventh Li site, Li(11) is bonded in a distorted trigonal bipyramidal geometry to one H(1), one H(17), one H(18), one H(19), and one H(3) atom. In the twelfth Li site, Li(12) is bonded in a distorted rectangular see-saw-like geometry to one H(1), one H(17), one H(20), and one H(4) atom. There are six inequivalent Be sites. In the first Be site, Be(1) is bonded in a distorted L-shaped geometry to one H(16) and one H(8) atom. In the second Be site, Be(2) is bonded in a single-bond geometry to one H(7) atom. In the third Be site, Be(3) is bonded in a distorted trigonal non-coplanar geometry to one H(12), one H(15), and one H(7) atom. In the fourth Be site, Be(4) is bonded in a tetrahedral geometry to one H(11), one H(16), one H(7), and one H(8) atom. In the fifth Be site, Be(5) is bonded in a trigonal non-coplanar geometry to one H(14), one H(17), and one H(4) atom. In the sixth Be site, Be(6) is bonded in a trigonal non-coplanar geometry to one H(13), one H(18), and one H(3) atom. There are twenty-four inequivalent H sites. In the first H site, H(1) is bonded in a rectangular see-saw-like geometry to one Li(11), one Li(12), one Li(5), and one Li(8) atom. In the second H site, H(2) is bonded to one Li(1), one Li(2), one Li(3), and one Li(9) atom to form edge-sharing HLi4 tetrahedra. In the third H site, H(3) is bonded in a 3-coordinate geometry to one Li(11), one Li(6), and one Be(6) atom. In the fourth H site, H(4) is bonded in a distorted trigonal pyramidal geometry to one Li(12), one Li(5), one Li(6), and one Be(5) atom. In the fifth H site, H(5) is bonded in a distorted bent 120 degrees geometry to one Li(5) and one H(22) atom. In the sixth H site, H(6) is bonded in a distorted L-shaped geometry to one Li(7) and one H(21) atom. In the seventh H site, H(7) is bonded in a T-shaped geometry to one Be(2), one Be(3), and one Be(4) atom. In the eighth H site, H(8) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Be(1), and one Be(4) atom. In the ninth H site, H(9) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one H(24) atom. In the tenth H site, H(10) is bonded in a 3-coordinate geometry to one Li(10), one Li(2), and one H(23) atom. In the eleventh H site, H(11) is bonded in a distorted trigonal planar geometry to one Li(7), one Li(8), and one Be(4) atom. In the twelfth H site, H(12) is bonded in a 3-coordinate geometry to one Li(3), one Li(8), and one Be(3) atom. In the thirteenth H site, H(13) is bonded to one Li(10), one Li(2), one Li(9), and one Be(6) atom to form edge-sharing HLi3Be tetrahedra. In the fourteenth H site, H(14) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(10), and one Be(5) atom. In the fifteenth H site, H(15) is bonded in a distorted T-shaped geometry to one Li(3), one Li(8), and one Be(3) atom. In the sixteenth H site, H(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(4), one Be(1), and one Be(4) atom. In the seventeenth H site, H(17) is bonded in a distorted T-shaped geometry to one Li(11), one Li(12), and one Be(5) atom. In the eighteenth H site, H(18) is bonded in a distorted trigonal non-coplanar geometry to one Li(11), one Li(6), and one Be(6) atom. In the nineteenth H site, H(19) is bonded in a 3-coordinate geometry to one Li(11), one Li(5), and one Li(7) atom. In the twentieth H site, H(20) is bonded in a 4-coordinate geometry to one Li(12), one Li(5), one Li(6), and one Li(7) atom. In the twenty-first H site, H(21) is bonded in a distorted L-shaped geometry to one Li(7) and one H(6) atom. In the twenty-second H site, H(22) is bonded in a single-bond geometry to one H(5) atom. In the twenty-third H site, H(23) is bonded in a 3-coordinate geometry to one Li(10), one Li(2), and one H(10) atom. In the twenty-fourth H site, H(24) is bonded in a distorted single-bond geometry to one H(9) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2BeH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.960
_cell_length_b   6.615
_cell_length_c   12.354
_cell_angle_alpha   98.679
_cell_angle_beta   93.143
_cell_angle_gamma   89.894
_symmetry_Int_Tables_number   1
_cell_volume   400.064
_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  0.415  0.439  0.153  1.0
  Li  Li1  1  0.377  0.014  0.169  1.0
  Li  Li2  1  0.426  0.277  0.366  1.0
  Li  Li3  1  0.326  0.749  0.344  1.0
  Li  Li4  1  0.396  0.498  0.790  1.0
  Li  Li5  1  0.464  0.066  0.875  1.0
  Li  Li6  1  0.633  0.927  0.670  1.0
  Li  Li7  1  0.948  0.483  0.581  1.0
  Li  Li8  1  0.943  0.236  0.196  1.0
  Li  Li9  1  0.902  0.710  0.119  1.0
  Li  Li10  1  0.898  0.726  0.853  1.0
  Li  Li11  1  0.915  0.309  0.802  1.0
  Be  Be12  1  0.800  0.602  0.317  1.0
  Be  Be13  1  0.807  0.940  0.318  1.0
  Be  Be14  1  0.900  0.232  0.413  1.0
  Be  Be15  1  0.855  0.776  0.459  1.0
  Be  Be16  1  0.058  0.391  0.983  1.0
  Be  Be17  1  0.004  0.041  0.991  1.0
  H  H18  1  0.036  0.509  0.729  1.0
  H  H19  1  0.289  0.270  0.232  1.0
  H  H20  1  0.190  0.915  0.925  1.0
  H  H21  1  0.240  0.344  0.893  1.0
  H  H22  1  0.446  0.580  0.622  1.0
  H  H23  1  0.423  0.014  0.533  1.0
  H  H24  1  0.921  0.996  0.431  1.0
  H  H25  1  0.030  0.615  0.407  1.0
  H  H26  1  0.445  0.211  0.054  1.0
  H  H27  1  0.511  0.747  0.075  1.0
  H  H28  1  0.884  0.791  0.575  1.0
  H  H29  1  0.149  0.302  0.467  1.0
  H  H30  1  0.023  0.983  0.103  1.0
  H  H31  1  0.178  0.545  0.065  1.0
  H  H32  1  0.695  0.290  0.488  1.0
  H  H33  1  0.623  0.628  0.412  1.0
  H  H34  1  0.826  0.488  0.930  1.0
  H  H35  1  0.751  0.960  0.945  1.0
  H  H36  1  0.560  0.760  0.771  1.0
  H  H37  1  0.595  0.187  0.750  1.0
  H  H38  1  0.318  0.949  0.554  1.0
  H  H39  1  0.440  0.491  0.574  1.0
  H  H40  1  0.580  0.814  0.039  1.0
  H  H41  1  0.603  0.235  0.056  1.0
[/CIF]
.