The material described by Li2BeH4 crystallizes in the triclinic P1 space group. The structure consists of one 1333-74-0 molecule inside a Li6Be3H11 framework. In the Li6Be3H11 framework, there are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one H(14), one H(2), one H(24), 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), 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 rectangular see-saw-like geometry to one H(1), one H(17), one H(20), and one H(4) atom. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one H(18), one H(19), one H(20), and one H(3) 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 trigonal planar geometry to one H(1), one H(11), and one H(12) atom. In the ninth Li site, Li(9) is bonded in a 3-coordinate geometry to one H(13), one H(2), and one H(24) atom. In the tenth Li site, Li(10) is bonded in a 6-coordinate geometry to one Be(1), one Be(2), 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 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 Li(10), one H(16), and one H(8) atom. In the second Be site, Be(2) is bonded in a single-bond geometry to one Li(10) and 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-two 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 distorted trigonal planar geometry to one Li(11), one Li(6), and one Be(6) atom. In the fourth H site, H(4) is bonded in a 3-coordinate geometry to one Li(12), one Li(5), and one Be(5) atom. In the fifth H site, H(6) is bonded in an L-shaped geometry to one Li(7) and one H(21) atom. In the sixth 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 seventh 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 eighth H site, H(9) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one H(24) atom. In the ninth 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 tenth 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 eleventh H site, H(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Li(8), and one Be(3) atom. In the twelfth H site, H(13) is bonded to one Li(10), one Li(2), one Li(9), and one Be(6) atom to form distorted edge-sharing HLi3Be tetrahedra. In the thirteenth 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 fourteenth H site, H(15) is bonded in a water-like geometry to one Li(3) and one Be(3) atom. In the fifteenth H site, H(16) is bonded in a distorted T-shaped geometry to one Li(4), one Be(1), and one Be(4) atom. In the sixteenth H site, H(17) is bonded in a distorted trigonal pyramidal geometry to one Li(11), one Li(12), one Li(5), and one Be(5) atom. In the seventeenth H site, H(18) is bonded in a distorted T-shaped geometry to one Li(11), one Li(6), and one Be(6) atom. In the eighteenth H site, H(19) is bonded in a distorted trigonal non-coplanar geometry to one Li(11), one Li(6), and one Li(7) atom. In the nineteenth H site, H(20) is bonded in a see-saw-like geometry to one Li(12), one Li(5), one Li(6), and one Li(7) atom. In the twentieth H site, H(21) is bonded in a 2-coordinate geometry to one Li(7) and one H(6) atom. In the twenty-first H site, H(23) is bonded in a 1-coordinate geometry to one Li(10) and one H(10) atom. In the twenty-second H site, H(24) is bonded in a 3-coordinate geometry to one Li(1), one Li(9), and one H(9) atom. is represented by the CIF file [CIF]
data_Li2BeH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.858
_cell_length_b   6.760
_cell_length_c   12.463
_cell_angle_alpha   81.500
_cell_angle_beta   84.629
_cell_angle_gamma   86.070
_symmetry_Int_Tables_number   1
_cell_volume   402.347
_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  0.628  0.569  0.153  1.0
  Li  Li1  1  0.639  0.997  0.181  1.0
  Li  Li2  1  0.654  0.733  0.372  1.0
  Li  Li3  1  0.614  0.265  0.342  1.0
  Li  Li4  1  0.617  0.537  0.839  1.0
  Li  Li5  1  0.545  0.978  0.841  1.0
  Li  Li6  1  0.328  0.029  0.652  1.0
  Li  Li7  1  0.017  0.487  0.593  1.0
  Li  Li8  1  0.091  0.772  0.196  1.0
  Li  Li9  1  0.109  0.270  0.131  1.0
  Li  Li10  1  0.111  0.258  0.837  1.0
  Li  Li11  1  0.115  0.672  0.796  1.0
  Be  Be12  1  0.136  0.395  0.320  1.0
  Be  Be13  1  0.147  0.062  0.320  1.0
  Be  Be14  1  0.140  0.774  0.420  1.0
  Be  Be15  1  0.092  0.223  0.460  1.0
  Be  Be16  1  0.025  0.598  0.983  1.0
  Be  Be17  1  0.010  0.958  0.977  1.0
  H  H18  1  0.936  0.483  0.744  1.0
  H  H19  1  0.727  0.740  0.231  1.0
  H  H20  1  0.827  0.078  0.903  1.0
  H  H21  1  0.841  0.704  0.906  1.0
  H  H22  1  0.493  0.434  0.624  1.0
  H  H23  1  0.574  0.069  0.524  1.0
  H  H24  1  0.051  0.003  0.433  1.0
  H  H25  1  0.888  0.375  0.412  1.0
  H  H26  1  0.488  0.813  0.085  1.0
  H  H27  1  0.508  0.250  0.074  1.0
  H  H28  1  0.069  0.201  0.575  1.0
  H  H29  1  0.905  0.694  0.485  1.0
  H  H30  1  0.968  0.008  0.088  1.0
  H  H31  1  0.872  0.455  0.055  1.0
  H  H32  1  0.373  0.745  0.480  1.0
  H  H33  1  0.302  0.381  0.417  1.0
  H  H34  1  0.242  0.496  0.916  1.0
  H  H35  1  0.273  0.028  0.937  1.0
  H  H36  1  0.411  0.192  0.745  1.0
  H  H37  1  0.434  0.790  0.749  1.0
  H  H38  1  0.662  0.985  0.554  1.0
  H  H39  1  0.492  0.527  0.581  1.0
  H  H40  1  0.453  0.176  0.041  1.0
  H  H41  1  0.372  0.755  0.061  1.0
[/CIF]
.
The material described by Li2BeH4 crystallizes in the triclinic P1 space group. The structure consists of one 1333-74-0 molecule inside a Li6Be3H11 framework. In the Li6Be3H11 framework, there are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one H(14), one H(2), one H(24), 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), 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 rectangular see-saw-like geometry to one H(1), one H(17), one H(20), and one H(4) atom. In the sixth Li site, Li(6) is bonded in a distorted rectangular see-saw-like geometry to one H(18), one H(19), one H(20), and one H(3) 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 trigonal planar geometry to one H(1), one H(11), and one H(12) atom. In the ninth Li site, Li(9) is bonded in a 3-coordinate geometry to one H(13), one H(2), and one H(24) atom. In the tenth Li site, Li(10) is bonded in a 6-coordinate geometry to one Be(1), one Be(2), 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 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 Li(10), one H(16), and one H(8) atom. In the second Be site, Be(2) is bonded in a single-bond geometry to one Li(10) and 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-two 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 distorted trigonal planar geometry to one Li(11), one Li(6), and one Be(6) atom. In the fourth H site, H(4) is bonded in a 3-coordinate geometry to one Li(12), one Li(5), and one Be(5) atom. In the fifth H site, H(6) is bonded in an L-shaped geometry to one Li(7) and one H(21) atom. In the sixth 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 seventh 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 eighth H site, H(9) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one H(24) atom. In the ninth 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 tenth 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 eleventh H site, H(12) is bonded in a distorted trigonal non-coplanar geometry to one Li(3), one Li(8), and one Be(3) atom. In the twelfth H site, H(13) is bonded to one Li(10), one Li(2), one Li(9), and one Be(6) atom to form distorted edge-sharing HLi3Be tetrahedra. In the thirteenth 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 fourteenth H site, H(15) is bonded in a water-like geometry to one Li(3) and one Be(3) atom. In the fifteenth H site, H(16) is bonded in a distorted T-shaped geometry to one Li(4), one Be(1), and one Be(4) atom. In the sixteenth H site, H(17) is bonded in a distorted trigonal pyramidal geometry to one Li(11), one Li(12), one Li(5), and one Be(5) atom. In the seventeenth H site, H(18) is bonded in a distorted T-shaped geometry to one Li(11), one Li(6), and one Be(6) atom. In the eighteenth H site, H(19) is bonded in a distorted trigonal non-coplanar geometry to one Li(11), one Li(6), and one Li(7) atom. In the nineteenth H site, H(20) is bonded in a see-saw-like geometry to one Li(12), one Li(5), one Li(6), and one Li(7) atom. In the twentieth H site, H(21) is bonded in a 2-coordinate geometry to one Li(7) and one H(6) atom. In the twenty-first H site, H(23) is bonded in a 1-coordinate geometry to one Li(10) and one H(10) atom. In the twenty-second H site, H(24) is bonded in a 3-coordinate geometry to one Li(1), one Li(9), and one H(9) atom. is represented by the CIF file [CIF]
data_Li2BeH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.858
_cell_length_b   6.760
_cell_length_c   12.463
_cell_angle_alpha   81.500
_cell_angle_beta   84.629
_cell_angle_gamma   86.070
_symmetry_Int_Tables_number   1
_cell_volume   402.347
_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  0.628  0.569  0.153  1.0
  Li  Li1  1  0.639  0.997  0.181  1.0
  Li  Li2  1  0.654  0.733  0.372  1.0
  Li  Li3  1  0.614  0.265  0.342  1.0
  Li  Li4  1  0.617  0.537  0.839  1.0
  Li  Li5  1  0.545  0.978  0.841  1.0
  Li  Li6  1  0.328  0.029  0.652  1.0
  Li  Li7  1  0.017  0.487  0.593  1.0
  Li  Li8  1  0.091  0.772  0.196  1.0
  Li  Li9  1  0.109  0.270  0.131  1.0
  Li  Li10  1  0.111  0.258  0.837  1.0
  Li  Li11  1  0.115  0.672  0.796  1.0
  Be  Be12  1  0.136  0.395  0.320  1.0
  Be  Be13  1  0.147  0.062  0.320  1.0
  Be  Be14  1  0.140  0.774  0.420  1.0
  Be  Be15  1  0.092  0.223  0.460  1.0
  Be  Be16  1  0.025  0.598  0.983  1.0
  Be  Be17  1  0.010  0.958  0.977  1.0
  H  H18  1  0.936  0.483  0.744  1.0
  H  H19  1  0.727  0.740  0.231  1.0
  H  H20  1  0.827  0.078  0.903  1.0
  H  H21  1  0.841  0.704  0.906  1.0
  H  H22  1  0.493  0.434  0.624  1.0
  H  H23  1  0.574  0.069  0.524  1.0
  H  H24  1  0.051  0.003  0.433  1.0
  H  H25  1  0.888  0.375  0.412  1.0
  H  H26  1  0.488  0.813  0.085  1.0
  H  H27  1  0.508  0.250  0.074  1.0
  H  H28  1  0.069  0.201  0.575  1.0
  H  H29  1  0.905  0.694  0.485  1.0
  H  H30  1  0.968  0.008  0.088  1.0
  H  H31  1  0.872  0.455  0.055  1.0
  H  H32  1  0.373  0.745  0.480  1.0
  H  H33  1  0.302  0.381  0.417  1.0
  H  H34  1  0.242  0.496  0.916  1.0
  H  H35  1  0.273  0.028  0.937  1.0
  H  H36  1  0.411  0.192  0.745  1.0
  H  H37  1  0.434  0.790  0.749  1.0
  H  H38  1  0.662  0.985  0.554  1.0
  H  H39  1  0.492  0.527  0.581  1.0
  H  H40  1  0.453  0.176  0.041  1.0
  H  H41  1  0.372  0.755  0.061  1.0
[/CIF]
.