The compound described by NaBeH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Na(1) is bonded to twelve equivalent H(1) atoms to form NaH12 cuboctahedra that share corners with twelve equivalent Na(1)H12 cuboctahedra, faces with six equivalent Na(1)H12 cuboctahedra, and faces with eight equivalent Be(1)H6 octahedra. Be(1) is bonded to six equivalent H(1) atoms to form BeH6 octahedra that share corners with six equivalent Be(1)H6 octahedra and faces with eight equivalent Na(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. H(1) is bonded to four equivalent Na(1) and two equivalent Be(1) atoms to form a mixture of distorted face, corner, and edge-sharing HNa4Be2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.343
_cell_length_b   3.343
_cell_length_c   3.343
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   37.357
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Be  Be1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.500  0.000  0.000  1.0
  H  H3  1  0.000  0.500  0.000  1.0
  H  H4  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by NaBeH3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. Na(1) is bonded to twelve equivalent H(1) atoms to form NaH12 cuboctahedra that share corners with twelve equivalent Na(1)H12 cuboctahedra, faces with six equivalent Na(1)H12 cuboctahedra, and faces with eight equivalent Be(1)H6 octahedra. Be(1) is bonded to six equivalent H(1) atoms to form BeH6 octahedra that share corners with six equivalent Be(1)H6 octahedra and faces with eight equivalent Na(1)H12 cuboctahedra. The corner-sharing octahedra are not tilted. H(1) is bonded to four equivalent Na(1) and two equivalent Be(1) atoms to form a mixture of distorted face, corner, and edge-sharing HNa4Be2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaBeH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.343
_cell_length_b   3.343
_cell_length_c   3.343
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   37.357
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Be  Be1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.500  0.000  0.000  1.0
  H  H3  1  0.000  0.500  0.000  1.0
  H  H4  1  0.000  0.000  0.500  1.0
[/CIF]
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