The material described by LiBeH3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to two equivalent H(1), two equivalent H(3), and four equivalent H(2) atoms. In the second Li site, Li(2) is bonded in a distorted body-centered cubic geometry to two equivalent H(1), two equivalent H(4), and four equivalent H(2) atoms. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to two equivalent H(1) and two equivalent H(4) atoms to form corner-sharing BeH4 tetrahedra. In the second Be site, Be(2) is bonded to one H(3), one H(4), and two equivalent H(2) atoms to form corner-sharing BeH4 tetrahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Be(1) atom. In the second H site, H(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Be(2) atom. In the third H site, H(3) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Be(2) atoms. In the fourth H site, H(4) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Be(1), and one Be(2) atom. is represented by the CIF file [CIF]
data_LiBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.867
_cell_length_c   8.323
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.224
_symmetry_Int_Tables_number   1
_cell_volume   247.519
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.172  0.828  0.500  1.0
  Li  Li2  1  0.828  0.172  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Li  Li4  1  0.172  0.828  0.000  1.0
  Li  Li5  1  0.828  0.172  0.000  1.0
  Be  Be6  1  0.080  0.080  0.750  1.0
  Be  Be7  1  0.834  0.590  0.750  1.0
  Be  Be8  1  0.590  0.834  0.750  1.0
  Be  Be9  1  0.920  0.920  0.250  1.0
  Be  Be10  1  0.410  0.166  0.250  1.0
  Be  Be11  1  0.166  0.410  0.250  1.0
  H  H12  1  0.192  0.192  0.599  1.0
  H  H13  1  0.834  0.477  0.602  1.0
  H  H14  1  0.477  0.834  0.602  1.0
  H  H15  1  0.591  0.591  0.750  1.0
  H  H16  1  0.079  0.836  0.750  1.0
  H  H17  1  0.836  0.079  0.750  1.0
  H  H18  1  0.834  0.477  0.898  1.0
  H  H19  1  0.477  0.834  0.898  1.0
  H  H20  1  0.192  0.192  0.901  1.0
  H  H21  1  0.808  0.808  0.099  1.0
  H  H22  1  0.523  0.166  0.102  1.0
  H  H23  1  0.166  0.523  0.102  1.0
  H  H24  1  0.409  0.409  0.250  1.0
  H  H25  1  0.164  0.921  0.250  1.0
  H  H26  1  0.921  0.164  0.250  1.0
  H  H27  1  0.523  0.166  0.398  1.0
  H  H28  1  0.166  0.523  0.398  1.0
  H  H29  1  0.808  0.808  0.401  1.0
[/CIF]
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The material described by LiBeH3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted body-centered cubic geometry to two equivalent H(1), two equivalent H(3), and four equivalent H(2) atoms. In the second Li site, Li(2) is bonded in a distorted body-centered cubic geometry to two equivalent H(1), two equivalent H(4), and four equivalent H(2) atoms. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to two equivalent H(1) and two equivalent H(4) atoms to form corner-sharing BeH4 tetrahedra. In the second Be site, Be(2) is bonded to one H(3), one H(4), and two equivalent H(2) atoms to form corner-sharing BeH4 tetrahedra. There are four inequivalent H sites. In the first H site, H(1) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Be(1) atom. In the second H site, H(2) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Li(2), and one Be(2) atom. In the third H site, H(3) is bonded in a 4-coordinate geometry to two equivalent Li(1) and two equivalent Be(2) atoms. In the fourth H site, H(4) is bonded in a 4-coordinate geometry to two equivalent Li(2), one Be(1), and one Be(2) atom. is represented by the CIF file [CIF]
data_LiBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.867
_cell_length_b   5.867
_cell_length_c   8.323
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.224
_symmetry_Int_Tables_number   1
_cell_volume   247.519
_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  0.500  0.500  0.500  1.0
  Li  Li1  1  0.172  0.828  0.500  1.0
  Li  Li2  1  0.828  0.172  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Li  Li4  1  0.172  0.828  0.000  1.0
  Li  Li5  1  0.828  0.172  0.000  1.0
  Be  Be6  1  0.080  0.080  0.750  1.0
  Be  Be7  1  0.834  0.590  0.750  1.0
  Be  Be8  1  0.590  0.834  0.750  1.0
  Be  Be9  1  0.920  0.920  0.250  1.0
  Be  Be10  1  0.410  0.166  0.250  1.0
  Be  Be11  1  0.166  0.410  0.250  1.0
  H  H12  1  0.192  0.192  0.599  1.0
  H  H13  1  0.834  0.477  0.602  1.0
  H  H14  1  0.477  0.834  0.602  1.0
  H  H15  1  0.591  0.591  0.750  1.0
  H  H16  1  0.079  0.836  0.750  1.0
  H  H17  1  0.836  0.079  0.750  1.0
  H  H18  1  0.834  0.477  0.898  1.0
  H  H19  1  0.477  0.834  0.898  1.0
  H  H20  1  0.192  0.192  0.901  1.0
  H  H21  1  0.808  0.808  0.099  1.0
  H  H22  1  0.523  0.166  0.102  1.0
  H  H23  1  0.166  0.523  0.102  1.0
  H  H24  1  0.409  0.409  0.250  1.0
  H  H25  1  0.164  0.921  0.250  1.0
  H  H26  1  0.921  0.164  0.250  1.0
  H  H27  1  0.523  0.166  0.398  1.0
  H  H28  1  0.166  0.523  0.398  1.0
  H  H29  1  0.808  0.808  0.401  1.0
[/CIF]
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