The material described by Mg3BO6 crystallizes in the hexagonal P6_3/m space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg(1) and one B(1) atom. is represented by the CIF file [CIF]
data_Mg3BO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.100
_cell_length_b   9.100
_cell_length_c   3.206
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   229.948
_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  0.664  0.631  0.750  1.0
  Mg  Mg1  1  0.967  0.336  0.750  1.0
  Mg  Mg2  1  0.369  0.033  0.750  1.0
  Mg  Mg3  1  0.336  0.369  0.250  1.0
  Mg  Mg4  1  0.033  0.664  0.250  1.0
  Mg  Mg5  1  0.631  0.967  0.250  1.0
  B  B6  1  0.667  0.333  0.250  1.0
  B  B7  1  0.333  0.667  0.750  1.0
  O  O8  1  0.906  0.684  0.750  1.0
  O  O9  1  0.778  0.094  0.750  1.0
  O  O10  1  0.316  0.222  0.750  1.0
  O  O11  1  0.094  0.316  0.250  1.0
  O  O12  1  0.222  0.906  0.250  1.0
  O  O13  1  0.684  0.778  0.250  1.0
  O  O14  1  0.596  0.439  0.250  1.0
  O  O15  1  0.843  0.404  0.250  1.0
  O  O16  1  0.561  0.157  0.250  1.0
  O  O17  1  0.404  0.561  0.750  1.0
  O  O18  1  0.157  0.596  0.750  1.0
  O  O19  1  0.439  0.843  0.750  1.0
[/CIF]
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The material described by Mg3BO6 crystallizes in the hexagonal P6_3/m space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Mg(1) atoms. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg(1) and one B(1) atom. is represented by the CIF file [CIF]
data_Mg3BO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.100
_cell_length_b   9.100
_cell_length_c   3.206
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   229.948
_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  0.664  0.631  0.750  1.0
  Mg  Mg1  1  0.967  0.336  0.750  1.0
  Mg  Mg2  1  0.369  0.033  0.750  1.0
  Mg  Mg3  1  0.336  0.369  0.250  1.0
  Mg  Mg4  1  0.033  0.664  0.250  1.0
  Mg  Mg5  1  0.631  0.967  0.250  1.0
  B  B6  1  0.667  0.333  0.250  1.0
  B  B7  1  0.333  0.667  0.750  1.0
  O  O8  1  0.906  0.684  0.750  1.0
  O  O9  1  0.778  0.094  0.750  1.0
  O  O10  1  0.316  0.222  0.750  1.0
  O  O11  1  0.094  0.316  0.250  1.0
  O  O12  1  0.222  0.906  0.250  1.0
  O  O13  1  0.684  0.778  0.250  1.0
  O  O14  1  0.596  0.439  0.250  1.0
  O  O15  1  0.843  0.404  0.250  1.0
  O  O16  1  0.561  0.157  0.250  1.0
  O  O17  1  0.404  0.561  0.750  1.0
  O  O18  1  0.157  0.596  0.750  1.0
  O  O19  1  0.439  0.843  0.750  1.0
[/CIF]
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