The material structure described by LiBeH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 8-coordinate geometry to two equivalent H(1) and six equivalent H(2) atoms. Be(1) is bonded to two equivalent H(1) and four equivalent H(2) atoms to form corner-sharing BeH6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent Be(1) atoms. In the second H site, H(2) is bonded to three equivalent Li(1) and two equivalent Be(1) atoms to form a mixture of distorted edge and corner-sharing HLi3Be2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.395
_cell_length_b   4.517
_cell_length_c   6.277
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.613
_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  0.490  0.451  0.750  1.0
  Li  Li1  1  0.990  0.049  0.250  1.0
  Li  Li2  1  0.010  0.951  0.750  1.0
  Li  Li3  1  0.510  0.549  0.250  1.0
  Be  Be4  1  0.500  0.000  0.000  1.0
  Be  Be5  1  0.000  0.500  0.000  1.0
  Be  Be6  1  0.000  0.500  0.500  1.0
  Be  Be7  1  0.500  0.000  0.500  1.0
  H  H8  1  0.572  0.017  0.750  1.0
  H  H9  1  0.072  0.483  0.250  1.0
  H  H10  1  0.928  0.517  0.750  1.0
  H  H11  1  0.428  0.983  0.250  1.0
  H  H12  1  0.292  0.707  0.537  1.0
  H  H13  1  0.792  0.793  0.463  1.0
  H  H14  1  0.208  0.207  0.963  1.0
  H  H15  1  0.708  0.293  0.037  1.0
  H  H16  1  0.292  0.707  0.963  1.0
  H  H17  1  0.792  0.793  0.037  1.0
  H  H18  1  0.208  0.207  0.537  1.0
  H  H19  1  0.708  0.293  0.463  1.0
[/CIF]
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The material structure described by LiBeH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 8-coordinate geometry to two equivalent H(1) and six equivalent H(2) atoms. Be(1) is bonded to two equivalent H(1) and four equivalent H(2) atoms to form corner-sharing BeH6 octahedra. The corner-sharing octahedral tilt angles range from 24-25°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted square co-planar geometry to two equivalent Li(1) and two equivalent Be(1) atoms. In the second H site, H(2) is bonded to three equivalent Li(1) and two equivalent Be(1) atoms to form a mixture of distorted edge and corner-sharing HLi3Be2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.395
_cell_length_b   4.517
_cell_length_c   6.277
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.613
_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  0.490  0.451  0.750  1.0
  Li  Li1  1  0.990  0.049  0.250  1.0
  Li  Li2  1  0.010  0.951  0.750  1.0
  Li  Li3  1  0.510  0.549  0.250  1.0
  Be  Be4  1  0.500  0.000  0.000  1.0
  Be  Be5  1  0.000  0.500  0.000  1.0
  Be  Be6  1  0.000  0.500  0.500  1.0
  Be  Be7  1  0.500  0.000  0.500  1.0
  H  H8  1  0.572  0.017  0.750  1.0
  H  H9  1  0.072  0.483  0.250  1.0
  H  H10  1  0.928  0.517  0.750  1.0
  H  H11  1  0.428  0.983  0.250  1.0
  H  H12  1  0.292  0.707  0.537  1.0
  H  H13  1  0.792  0.793  0.463  1.0
  H  H14  1  0.208  0.207  0.963  1.0
  H  H15  1  0.708  0.293  0.037  1.0
  H  H16  1  0.292  0.707  0.963  1.0
  H  H17  1  0.792  0.793  0.037  1.0
  H  H18  1  0.208  0.207  0.537  1.0
  H  H19  1  0.708  0.293  0.463  1.0
[/CIF]
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