The structure described by Be3N2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one N(2) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing BeN4 tetrahedra. In the second Be site, Be(2) is bonded in a trigonal planar geometry to three equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Be(1) and three equivalent Be(2) atoms to form NBe5 trigonal bipyramids that share corners with six equivalent N(1)Be6 octahedra and corners with six equivalent N(2)Be5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the second N site, N(1) is bonded to six equivalent Be(1) atoms to form distorted NBe6 octahedra that share corners with six equivalent N(2)Be5 trigonal bipyramids and edges with six equivalent N(1)Be6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Be3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.842
_cell_length_b   2.842
_cell_length_c   9.747
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   68.162
_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
  Be  Be0  1  0.333  0.667  0.078  1.0
  Be  Be1  1  0.667  0.333  0.578  1.0
  Be  Be2  1  0.667  0.333  0.922  1.0
  Be  Be3  1  0.333  0.667  0.422  1.0
  Be  Be4  1  0.000  0.000  0.250  1.0
  Be  Be5  1  0.000  0.000  0.750  1.0
  N  N6  1  0.000  0.000  0.000  1.0
  N  N7  1  0.000  0.000  0.500  1.0
  N  N8  1  0.333  0.667  0.250  1.0
  N  N9  1  0.667  0.333  0.750  1.0
[/CIF]
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The structure described by Be3N2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Be sites. In the first Be site, Be(1) is bonded to one N(2) and three equivalent N(1) atoms to form a mixture of edge and corner-sharing BeN4 tetrahedra. In the second Be site, Be(2) is bonded in a trigonal planar geometry to three equivalent N(2) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded to two equivalent Be(1) and three equivalent Be(2) atoms to form NBe5 trigonal bipyramids that share corners with six equivalent N(1)Be6 octahedra and corners with six equivalent N(2)Be5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the second N site, N(1) is bonded to six equivalent Be(1) atoms to form distorted NBe6 octahedra that share corners with six equivalent N(2)Be5 trigonal bipyramids and edges with six equivalent N(1)Be6 octahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Be3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.842
_cell_length_b   2.842
_cell_length_c   9.747
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   68.162
_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
  Be  Be0  1  0.333  0.667  0.078  1.0
  Be  Be1  1  0.667  0.333  0.578  1.0
  Be  Be2  1  0.667  0.333  0.922  1.0
  Be  Be3  1  0.333  0.667  0.422  1.0
  Be  Be4  1  0.000  0.000  0.250  1.0
  Be  Be5  1  0.000  0.000  0.750  1.0
  N  N6  1  0.000  0.000  0.000  1.0
  N  N7  1  0.000  0.000  0.500  1.0
  N  N8  1  0.333  0.667  0.250  1.0
  N  N9  1  0.667  0.333  0.750  1.0
[/CIF]
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