The compound described by LiBeH3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent H(2) and four equivalent H(1) atoms to form LiH6 octahedra that share corners with six equivalent Be(1)H4 tetrahedra and edges with two equivalent Li(1)H6 octahedra. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms. Be(1) is bonded to one H(1), one H(2), and two equivalent H(3) atoms to form BeH4 tetrahedra that share corners with three equivalent Li(1)H6 octahedra and corners with two equivalent Be(1)H4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-63°. There are three inequivalent H sites. In the first H site, H(1) is bonded to one Li(2), two equivalent Li(1), and one Be(1) atom to form a mixture of distorted edge and corner-sharing HLi3Be tetrahedra. In the second H site, H(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Be(1) atom. In the third H site, H(3) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Be(1) atoms. is represented by the CIF file [CIF]
data_LiBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.912
_cell_length_b   5.912
_cell_length_c   4.692
_cell_angle_alpha   76.018
_cell_angle_beta   76.018
_cell_angle_gamma   85.263
_symmetry_Int_Tables_number   1
_cell_volume   154.362
_cell_formula_units_Z   4
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  0.099  0.901  0.250  1.0
  Li  Li1  1  0.291  0.709  0.750  1.0
  Li  Li2  1  0.709  0.291  0.250  1.0
  Li  Li3  1  0.901  0.099  0.750  1.0
  Be  Be4  1  0.627  0.802  0.261  1.0
  Be  Be5  1  0.802  0.627  0.761  1.0
  Be  Be6  1  0.198  0.373  0.239  1.0
  Be  Be7  1  0.373  0.198  0.739  1.0
  H  H8  1  0.792  0.980  0.161  1.0
  H  H9  1  0.394  0.884  0.342  1.0
  H  H10  1  0.980  0.792  0.661  1.0
  H  H11  1  0.632  0.656  0.041  1.0
  H  H12  1  0.656  0.632  0.541  1.0
  H  H13  1  0.116  0.606  0.158  1.0
  H  H14  1  0.884  0.394  0.842  1.0
  H  H15  1  0.344  0.368  0.459  1.0
  H  H16  1  0.368  0.344  0.959  1.0
  H  H17  1  0.020  0.208  0.339  1.0
  H  H18  1  0.606  0.116  0.658  1.0
  H  H19  1  0.208  0.020  0.839  1.0
[/CIF]
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The compound described by LiBeH3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent H(2) and four equivalent H(1) atoms to form LiH6 octahedra that share corners with six equivalent Be(1)H4 tetrahedra and edges with two equivalent Li(1)H6 octahedra. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms. Be(1) is bonded to one H(1), one H(2), and two equivalent H(3) atoms to form BeH4 tetrahedra that share corners with three equivalent Li(1)H6 octahedra and corners with two equivalent Be(1)H4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-63°. There are three inequivalent H sites. In the first H site, H(1) is bonded to one Li(2), two equivalent Li(1), and one Be(1) atom to form a mixture of distorted edge and corner-sharing HLi3Be tetrahedra. In the second H site, H(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one Be(1) atom. In the third H site, H(3) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Be(1) atoms. is represented by the CIF file [CIF]
data_LiBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.912
_cell_length_b   5.912
_cell_length_c   4.692
_cell_angle_alpha   76.018
_cell_angle_beta   76.018
_cell_angle_gamma   85.263
_symmetry_Int_Tables_number   1
_cell_volume   154.362
_cell_formula_units_Z   4
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  0.099  0.901  0.250  1.0
  Li  Li1  1  0.291  0.709  0.750  1.0
  Li  Li2  1  0.709  0.291  0.250  1.0
  Li  Li3  1  0.901  0.099  0.750  1.0
  Be  Be4  1  0.627  0.802  0.261  1.0
  Be  Be5  1  0.802  0.627  0.761  1.0
  Be  Be6  1  0.198  0.373  0.239  1.0
  Be  Be7  1  0.373  0.198  0.739  1.0
  H  H8  1  0.792  0.980  0.161  1.0
  H  H9  1  0.394  0.884  0.342  1.0
  H  H10  1  0.980  0.792  0.661  1.0
  H  H11  1  0.632  0.656  0.041  1.0
  H  H12  1  0.656  0.632  0.541  1.0
  H  H13  1  0.116  0.606  0.158  1.0
  H  H14  1  0.884  0.394  0.842  1.0
  H  H15  1  0.344  0.368  0.459  1.0
  H  H16  1  0.368  0.344  0.959  1.0
  H  H17  1  0.020  0.208  0.339  1.0
  H  H18  1  0.606  0.116  0.658  1.0
  H  H19  1  0.208  0.020  0.839  1.0
[/CIF]
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