The structure described by Mn5SiB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to four equivalent B(1) and two equivalent Si(1) atoms. In the second Mn site, Mn(2) is bonded to three equivalent B(1) and two equivalent Si(1) atoms to form a mixture of distorted edge, face, and corner-sharing MnSi2B3 trigonal bipyramids. B(1) is bonded in a 9-coordinate geometry to two equivalent Mn(1), six equivalent Mn(2), and one B(1) atom. Si(1) is bonded in a 10-coordinate geometry to two equivalent Mn(1) and eight equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_Mn5SiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.559
_cell_length_b   5.559
_cell_length_c   6.490
_cell_angle_alpha   115.355
_cell_angle_beta   115.355
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.582
_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  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.030  0.530  0.726  1.0
  Mn  Mn3  1  0.696  0.196  0.726  1.0
  Mn  Mn4  1  0.196  0.030  0.726  1.0
  Mn  Mn5  1  0.530  0.696  0.726  1.0
  Mn  Mn6  1  0.970  0.470  0.274  1.0
  Mn  Mn7  1  0.304  0.804  0.274  1.0
  Mn  Mn8  1  0.804  0.970  0.274  1.0
  Mn  Mn9  1  0.470  0.304  0.274  1.0
  Si  Si10  1  0.250  0.250  0.500  1.0
  Si  Si11  1  0.750  0.750  0.500  1.0
  B  B12  1  0.379  0.879  0.000  1.0
  B  B13  1  0.621  0.121  0.000  1.0
  B  B14  1  0.121  0.379  0.000  1.0
  B  B15  1  0.879  0.621  0.000  1.0
[/CIF]
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The structure described by Mn5SiB2 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted square co-planar geometry to four equivalent B(1) and two equivalent Si(1) atoms. In the second Mn site, Mn(2) is bonded to three equivalent B(1) and two equivalent Si(1) atoms to form a mixture of distorted edge, face, and corner-sharing MnSi2B3 trigonal bipyramids. B(1) is bonded in a 9-coordinate geometry to two equivalent Mn(1), six equivalent Mn(2), and one B(1) atom. Si(1) is bonded in a 10-coordinate geometry to two equivalent Mn(1) and eight equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_Mn5SiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.559
_cell_length_b   5.559
_cell_length_c   6.490
_cell_angle_alpha   115.355
_cell_angle_beta   115.355
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.582
_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  0.500  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  Mn  Mn2  1  0.030  0.530  0.726  1.0
  Mn  Mn3  1  0.696  0.196  0.726  1.0
  Mn  Mn4  1  0.196  0.030  0.726  1.0
  Mn  Mn5  1  0.530  0.696  0.726  1.0
  Mn  Mn6  1  0.970  0.470  0.274  1.0
  Mn  Mn7  1  0.304  0.804  0.274  1.0
  Mn  Mn8  1  0.804  0.970  0.274  1.0
  Mn  Mn9  1  0.470  0.304  0.274  1.0
  Si  Si10  1  0.250  0.250  0.500  1.0
  Si  Si11  1  0.750  0.750  0.500  1.0
  B  B12  1  0.379  0.879  0.000  1.0
  B  B13  1  0.621  0.121  0.000  1.0
  B  B14  1  0.121  0.379  0.000  1.0
  B  B15  1  0.879  0.621  0.000  1.0
[/CIF]
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