The material described by Na2BeH4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one H(1), three equivalent H(2), and four equivalent H(3) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one H(1) and four equivalent H(3) atoms. Be(1) is bonded in a tetrahedral geometry to one H(1), one H(2), and two equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one Be(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to three equivalent Na(1) and one Be(1) atom. In the third H site, H(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one Be(1) atom. is represented by the CIF card [CIF]
data_Na2BeH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.940
_cell_length_b   5.006
_cell_length_c   6.686
_cell_angle_alpha   100.784
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.412
_cell_formula_units_Z   2
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
  Na  Na0  1  0.250  0.723  0.029  1.0
  Na  Na1  1  0.750  0.277  0.971  1.0
  Na  Na2  1  0.750  0.254  0.466  1.0
  Na  Na3  1  0.250  0.746  0.534  1.0
  Be  Be4  1  0.250  0.279  0.218  1.0
  Be  Be5  1  0.750  0.721  0.782  1.0
  H  H6  1  0.750  0.933  0.663  1.0
  H  H7  1  0.750  0.823  0.998  1.0
  H  H8  1  0.520  0.547  0.736  1.0
  H  H9  1  0.250  0.067  0.337  1.0
  H  H10  1  0.980  0.547  0.736  1.0
  H  H11  1  0.020  0.453  0.264  1.0
  H  H12  1  0.480  0.453  0.264  1.0
  H  H13  1  0.250  0.177  0.002  1.0
[/CIF]
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The material described by Na2BeH4 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one H(1), three equivalent H(2), and four equivalent H(3) atoms. In the second Na site, Na(2) is bonded in a 5-coordinate geometry to one H(1) and four equivalent H(3) atoms. Be(1) is bonded in a tetrahedral geometry to one H(1), one H(2), and two equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), and one Be(1) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to three equivalent Na(1) and one Be(1) atom. In the third H site, H(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Na(2), and one Be(1) atom. is represented by the CIF card [CIF]
data_Na2BeH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.940
_cell_length_b   5.006
_cell_length_c   6.686
_cell_angle_alpha   100.784
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.412
_cell_formula_units_Z   2
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
  Na  Na0  1  0.250  0.723  0.029  1.0
  Na  Na1  1  0.750  0.277  0.971  1.0
  Na  Na2  1  0.750  0.254  0.466  1.0
  Na  Na3  1  0.250  0.746  0.534  1.0
  Be  Be4  1  0.250  0.279  0.218  1.0
  Be  Be5  1  0.750  0.721  0.782  1.0
  H  H6  1  0.750  0.933  0.663  1.0
  H  H7  1  0.750  0.823  0.998  1.0
  H  H8  1  0.520  0.547  0.736  1.0
  H  H9  1  0.250  0.067  0.337  1.0
  H  H10  1  0.980  0.547  0.736  1.0
  H  H11  1  0.020  0.453  0.264  1.0
  H  H12  1  0.480  0.453  0.264  1.0
  H  H13  1  0.250  0.177  0.002  1.0
[/CIF]
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