The structure described by Mn5Sb4 crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 11-coordinate geometry to one Mn(1), one Mn(2), three equivalent Mn(3), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to one Mn(1), one Mn(2), three equivalent Sb(1), and three equivalent Sb(3) atoms. In the third Mn site, Mn(3) is bonded to six equivalent Mn(1), two equivalent Sb(1), and three equivalent Sb(2) atoms to form distorted face-sharing MnMn6Sb5 trigonal bipyramids. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Mn(3), three equivalent Mn(1), and three equivalent Mn(2) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to three equivalent Mn(3) and six equivalent Mn(1) atoms. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to six equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_Mn5Sb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.276
_cell_length_b   4.277
_cell_length_c   10.958
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.987
_symmetry_Int_Tables_number   1
_cell_volume   173.527
_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  0.000  1.000  0.250  1.0
  Mn  Mn1  1  0.000  1.000  0.749  1.0
  Mn  Mn2  1  0.000  1.000  1.000  1.0
  Mn  Mn3  1  0.000  1.000  0.501  1.0
  Mn  Mn4  1  0.333  0.333  0.125  1.0
  Sb  Sb5  1  0.333  0.334  0.377  1.0
  Sb  Sb6  1  0.333  0.334  0.873  1.0
  Sb  Sb7  1  0.667  0.667  0.125  1.0
  Sb  Sb8  1  0.667  0.666  0.625  1.0
[/CIF]
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The structure described by Mn5Sb4 crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 11-coordinate geometry to one Mn(1), one Mn(2), three equivalent Mn(3), three equivalent Sb(1), and three equivalent Sb(2) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to one Mn(1), one Mn(2), three equivalent Sb(1), and three equivalent Sb(3) atoms. In the third Mn site, Mn(3) is bonded to six equivalent Mn(1), two equivalent Sb(1), and three equivalent Sb(2) atoms to form distorted face-sharing MnMn6Sb5 trigonal bipyramids. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 7-coordinate geometry to one Mn(3), three equivalent Mn(1), and three equivalent Mn(2) atoms. In the second Sb site, Sb(2) is bonded in a 9-coordinate geometry to three equivalent Mn(3) and six equivalent Mn(1) atoms. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to six equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_Mn5Sb4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.276
_cell_length_b   4.277
_cell_length_c   10.958
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   59.987
_symmetry_Int_Tables_number   1
_cell_volume   173.527
_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  0.000  1.000  0.250  1.0
  Mn  Mn1  1  0.000  1.000  0.749  1.0
  Mn  Mn2  1  0.000  1.000  1.000  1.0
  Mn  Mn3  1  0.000  1.000  0.501  1.0
  Mn  Mn4  1  0.333  0.333  0.125  1.0
  Sb  Sb5  1  0.333  0.334  0.377  1.0
  Sb  Sb6  1  0.333  0.334  0.873  1.0
  Sb  Sb7  1  0.667  0.667  0.125  1.0
  Sb  Sb8  1  0.667  0.666  0.625  1.0
[/CIF]
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