The material structure described by Mn3(BO3)2 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 58-70°. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 58-70°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(3), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Mn(3), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Mn(2), and one B(1) atom. is represented by the CIF file [CIF]
data_Mn3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.644
_cell_length_b   5.669
_cell_length_c   8.703
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.127
_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
  Mn  Mn0  1  1.000  1.000  0.999  1.0
  Mn  Mn1  1  0.500  0.000  0.689  1.0
  Mn  Mn2  1  0.000  0.500  0.189  1.0
  Mn  Mn3  1  0.500  0.500  0.501  1.0
  Mn  Mn4  1  0.000  0.500  0.811  1.0
  Mn  Mn5  1  0.500  1.000  0.311  1.0
  B  B6  1  0.039  0.242  0.500  1.0
  B  B7  1  0.461  0.742  0.000  1.0
  B  B8  1  0.961  0.758  0.500  1.0
  B  B9  1  0.539  0.258  0.000  1.0
  O  O10  1  0.252  0.319  0.000  1.0
  O  O11  1  0.752  0.181  0.500  1.0
  O  O12  1  0.248  0.819  0.500  1.0
  O  O13  1  0.748  0.681  0.000  1.0
  O  O14  1  0.310  0.787  0.135  1.0
  O  O15  1  0.810  0.713  0.365  1.0
  O  O16  1  0.311  0.787  0.865  1.0
  O  O17  1  0.689  0.213  0.865  1.0
  O  O18  1  0.811  0.713  0.635  1.0
  O  O19  1  0.189  0.287  0.635  1.0
  O  O20  1  0.690  0.213  0.135  1.0
  O  O21  1  0.190  0.287  0.365  1.0
[/CIF]
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The material structure described by Mn3(BO3)2 crystallizes in the orthorhombic P2_12_12 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 70°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 58-70°. In the third Mn site, Mn(3) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 58-70°. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(2), one Mn(3), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Mn(3), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mn(1), two equivalent Mn(2), and one B(1) atom. is represented by the CIF file [CIF]
data_Mn3(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.644
_cell_length_b   5.669
_cell_length_c   8.703
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.127
_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
  Mn  Mn0  1  1.000  1.000  0.999  1.0
  Mn  Mn1  1  0.500  0.000  0.689  1.0
  Mn  Mn2  1  0.000  0.500  0.189  1.0
  Mn  Mn3  1  0.500  0.500  0.501  1.0
  Mn  Mn4  1  0.000  0.500  0.811  1.0
  Mn  Mn5  1  0.500  1.000  0.311  1.0
  B  B6  1  0.039  0.242  0.500  1.0
  B  B7  1  0.461  0.742  0.000  1.0
  B  B8  1  0.961  0.758  0.500  1.0
  B  B9  1  0.539  0.258  0.000  1.0
  O  O10  1  0.252  0.319  0.000  1.0
  O  O11  1  0.752  0.181  0.500  1.0
  O  O12  1  0.248  0.819  0.500  1.0
  O  O13  1  0.748  0.681  0.000  1.0
  O  O14  1  0.310  0.787  0.135  1.0
  O  O15  1  0.810  0.713  0.365  1.0
  O  O16  1  0.311  0.787  0.865  1.0
  O  O17  1  0.689  0.213  0.865  1.0
  O  O18  1  0.811  0.713  0.635  1.0
  O  O19  1  0.189  0.287  0.635  1.0
  O  O20  1  0.690  0.213  0.135  1.0
  O  O21  1  0.190  0.287  0.365  1.0
[/CIF]
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