The crystal structure described by Mg3BN3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(2) and three equivalent N(1) atoms to form corner-sharing MgN4 tetrahedra. In the second Mg site, Mg(2) is bonded in a distorted trigonal planar geometry to three equivalent N(2) atoms. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one B(1) atom. In the second N site, N(2) is bonded to two equivalent Mg(1) and three equivalent Mg(2) atoms to form corner-sharing NMg5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Mg3BN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.565
_cell_length_b   3.565
_cell_length_c   16.161
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   177.829
_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
  Mg  Mg0  1  0.333  0.667  0.378  1.0
  Mg  Mg1  1  0.667  0.333  0.878  1.0
  Mg  Mg2  1  0.667  0.333  0.622  1.0
  Mg  Mg3  1  0.333  0.667  0.122  1.0
  Mg  Mg4  1  0.000  0.000  0.750  1.0
  Mg  Mg5  1  0.000  0.000  0.250  1.0
  B  B6  1  0.000  0.000  0.500  1.0
  B  B7  1  0.000  0.000  0.000  1.0
  N  N8  1  0.000  0.000  0.417  1.0
  N  N9  1  0.000  0.000  0.917  1.0
  N  N10  1  0.000  0.000  0.583  1.0
  N  N11  1  0.000  0.000  0.083  1.0
  N  N12  1  0.333  0.667  0.250  1.0
  N  N13  1  0.667  0.333  0.750  1.0
[/CIF]
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The crystal structure described by Mg3BN3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one N(2) and three equivalent N(1) atoms to form corner-sharing MgN4 tetrahedra. In the second Mg site, Mg(2) is bonded in a distorted trigonal planar geometry to three equivalent N(2) atoms. B(1) is bonded in a linear geometry to two equivalent N(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a 4-coordinate geometry to three equivalent Mg(1) and one B(1) atom. In the second N site, N(2) is bonded to two equivalent Mg(1) and three equivalent Mg(2) atoms to form corner-sharing NMg5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Mg3BN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.565
_cell_length_b   3.565
_cell_length_c   16.161
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   177.829
_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
  Mg  Mg0  1  0.333  0.667  0.378  1.0
  Mg  Mg1  1  0.667  0.333  0.878  1.0
  Mg  Mg2  1  0.667  0.333  0.622  1.0
  Mg  Mg3  1  0.333  0.667  0.122  1.0
  Mg  Mg4  1  0.000  0.000  0.750  1.0
  Mg  Mg5  1  0.000  0.000  0.250  1.0
  B  B6  1  0.000  0.000  0.500  1.0
  B  B7  1  0.000  0.000  0.000  1.0
  N  N8  1  0.000  0.000  0.417  1.0
  N  N9  1  0.000  0.000  0.917  1.0
  N  N10  1  0.000  0.000  0.583  1.0
  N  N11  1  0.000  0.000  0.083  1.0
  N  N12  1  0.333  0.667  0.250  1.0
  N  N13  1  0.667  0.333  0.750  1.0
[/CIF]
.