The crystal structure described by Mg3B2O6 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 57-66°. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 66°. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(2), two equivalent Mg(1), and one B(1) atom to form a mixture of distorted edge and corner-sharing OMg3B trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Mg3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.497
_cell_length_b   5.383
_cell_length_c   8.405
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.457
_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  0.000  0.500  0.813  1.0
  Mg  Mg1  1  0.500  0.000  0.687  1.0
  Mg  Mg2  1  0.000  0.500  0.187  1.0
  Mg  Mg3  1  0.500  0.000  0.313  1.0
  Mg  Mg4  1  0.500  0.500  0.500  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
  B  B6  1  0.046  0.244  0.500  1.0
  B  B7  1  0.454  0.744  0.000  1.0
  B  B8  1  0.954  0.756  0.500  1.0
  B  B9  1  0.546  0.256  0.000  1.0
  O  O10  1  0.298  0.796  0.139  1.0
  O  O11  1  0.798  0.704  0.361  1.0
  O  O12  1  0.298  0.796  0.861  1.0
  O  O13  1  0.702  0.204  0.861  1.0
  O  O14  1  0.798  0.704  0.639  1.0
  O  O15  1  0.202  0.296  0.639  1.0
  O  O16  1  0.250  0.322  0.000  1.0
  O  O17  1  0.750  0.178  0.500  1.0
  O  O18  1  0.250  0.822  0.500  1.0
  O  O19  1  0.750  0.678  0.000  1.0
  O  O20  1  0.702  0.204  0.139  1.0
  O  O21  1  0.202  0.296  0.361  1.0
[/CIF]
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The crystal structure described by Mg3B2O6 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles range from 57-66°. In the second Mg site, Mg(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 66°. B(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(2), two equivalent Mg(1), and one B(1) atom to form a mixture of distorted edge and corner-sharing OMg3B trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(2), two equivalent Mg(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Mg3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.497
_cell_length_b   5.383
_cell_length_c   8.405
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   203.457
_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  0.000  0.500  0.813  1.0
  Mg  Mg1  1  0.500  0.000  0.687  1.0
  Mg  Mg2  1  0.000  0.500  0.187  1.0
  Mg  Mg3  1  0.500  0.000  0.313  1.0
  Mg  Mg4  1  0.500  0.500  0.500  1.0
  Mg  Mg5  1  0.000  0.000  0.000  1.0
  B  B6  1  0.046  0.244  0.500  1.0
  B  B7  1  0.454  0.744  0.000  1.0
  B  B8  1  0.954  0.756  0.500  1.0
  B  B9  1  0.546  0.256  0.000  1.0
  O  O10  1  0.298  0.796  0.139  1.0
  O  O11  1  0.798  0.704  0.361  1.0
  O  O12  1  0.298  0.796  0.861  1.0
  O  O13  1  0.702  0.204  0.861  1.0
  O  O14  1  0.798  0.704  0.639  1.0
  O  O15  1  0.202  0.296  0.639  1.0
  O  O16  1  0.250  0.322  0.000  1.0
  O  O17  1  0.750  0.178  0.500  1.0
  O  O18  1  0.250  0.822  0.500  1.0
  O  O19  1  0.750  0.678  0.000  1.0
  O  O20  1  0.702  0.204  0.139  1.0
  O  O21  1  0.202  0.296  0.361  1.0
[/CIF]
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