The structure described by Mn3B4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent B(2) atoms. In the second Mn site, Mn(2) is bonded to four equivalent B(2) and eight equivalent B(1) atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mn(2), five equivalent Mn(1), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mn(1), four equivalent Mn(2), one B(1), and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_Mn3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.944
_cell_length_b   3.007
_cell_length_c   6.777
_cell_angle_alpha   102.816
_cell_angle_beta   102.546
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   57.023
_cell_formula_units_Z   1
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  0.187  0.187  0.375  1.0
  Mn  Mn1  1  0.813  0.813  0.625  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  B  B3  1  0.933  0.433  0.867  1.0
  B  B4  1  0.067  0.567  0.133  1.0
  B  B5  1  0.358  0.358  0.717  1.0
  B  B6  1  0.642  0.642  0.283  1.0
[/CIF]
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The structure described by Mn3B4 crystallizes in the orthorhombic Immm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 7-coordinate geometry to two equivalent B(1) and five equivalent B(2) atoms. In the second Mn site, Mn(2) is bonded to four equivalent B(2) and eight equivalent B(1) atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Mn(2), five equivalent Mn(1), and two equivalent B(1) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Mn(1), four equivalent Mn(2), one B(1), and two equivalent B(2) atoms. is represented by the CIF card [CIF]
data_Mn3B4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.944
_cell_length_b   3.007
_cell_length_c   6.777
_cell_angle_alpha   102.816
_cell_angle_beta   102.546
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   57.023
_cell_formula_units_Z   1
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  0.187  0.187  0.375  1.0
  Mn  Mn1  1  0.813  0.813  0.625  1.0
  Mn  Mn2  1  0.500  0.000  0.000  1.0
  B  B3  1  0.933  0.433  0.867  1.0
  B  B4  1  0.067  0.567  0.133  1.0
  B  B5  1  0.358  0.358  0.717  1.0
  B  B6  1  0.642  0.642  0.283  1.0
[/CIF]
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