The crystal structure described by BeH2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to four equivalent H(1) atoms to form corner-sharing BeH4 tetrahedra. In the second Be site, Be(2) is bonded to two equivalent H(1) and two equivalent H(2) atoms to form corner-sharing BeH4 tetrahedra. There are two inequivalent H sites. In the first H site, H(2) is bonded in a bent 120 degrees geometry to two equivalent Be(2) atoms. In the second H site, H(1) is bonded in a bent 120 degrees geometry to one Be(1) and one Be(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BeH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.233
_cell_length_b   6.233
_cell_length_c   6.233
_cell_angle_alpha   88.096
_cell_angle_beta   141.583
_cell_angle_gamma   104.458
_symmetry_Int_Tables_number   1
_cell_volume   140.319
_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
  Be  Be0  1  0.750  0.750  1.000  1.0
  Be  Be1  1  0.250  0.250  0.000  1.0
  Be  Be2  1  0.122  0.169  0.290  1.0
  Be  Be3  1  0.378  0.669  0.047  1.0
  Be  Be4  1  0.622  0.331  0.953  1.0
  Be  Be5  1  0.878  0.831  0.710  1.0
  H  H6  1  0.573  0.260  0.137  1.0
  H  H7  1  0.877  0.563  0.136  1.0
  H  H8  1  0.927  0.063  0.687  1.0
  H  H9  1  0.377  0.240  0.314  1.0
  H  H10  1  0.724  0.689  0.413  1.0
  H  H11  1  0.776  0.189  0.964  1.0
  H  H12  1  0.276  0.311  0.587  1.0
  H  H13  1  0.224  0.811  0.036  1.0
  H  H14  1  0.623  0.760  0.686  1.0
  H  H15  1  0.073  0.937  0.313  1.0
  H  H16  1  0.123  0.437  0.864  1.0
  H  H17  1  0.427  0.740  0.863  1.0
[/CIF]
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The crystal structure described by BeH2 crystallizes in the orthorhombic Ibam space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to four equivalent H(1) atoms to form corner-sharing BeH4 tetrahedra. In the second Be site, Be(2) is bonded to two equivalent H(1) and two equivalent H(2) atoms to form corner-sharing BeH4 tetrahedra. There are two inequivalent H sites. In the first H site, H(2) is bonded in a bent 120 degrees geometry to two equivalent Be(2) atoms. In the second H site, H(1) is bonded in a bent 120 degrees geometry to one Be(1) and one Be(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BeH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.233
_cell_length_b   6.233
_cell_length_c   6.233
_cell_angle_alpha   88.096
_cell_angle_beta   141.583
_cell_angle_gamma   104.458
_symmetry_Int_Tables_number   1
_cell_volume   140.319
_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
  Be  Be0  1  0.750  0.750  1.000  1.0
  Be  Be1  1  0.250  0.250  0.000  1.0
  Be  Be2  1  0.122  0.169  0.290  1.0
  Be  Be3  1  0.378  0.669  0.047  1.0
  Be  Be4  1  0.622  0.331  0.953  1.0
  Be  Be5  1  0.878  0.831  0.710  1.0
  H  H6  1  0.573  0.260  0.137  1.0
  H  H7  1  0.877  0.563  0.136  1.0
  H  H8  1  0.927  0.063  0.687  1.0
  H  H9  1  0.377  0.240  0.314  1.0
  H  H10  1  0.724  0.689  0.413  1.0
  H  H11  1  0.776  0.189  0.964  1.0
  H  H12  1  0.276  0.311  0.587  1.0
  H  H13  1  0.224  0.811  0.036  1.0
  H  H14  1  0.623  0.760  0.686  1.0
  H  H15  1  0.073  0.937  0.313  1.0
  H  H16  1  0.123  0.437  0.864  1.0
  H  H17  1  0.427  0.740  0.863  1.0
[/CIF]
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