The material structure described by Mn4BiSb3 is Modderite-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Bi(1), one Sb(1), one Sb(2), and two equivalent Sb(3) atoms to form distorted MnBi2Sb4 octahedra that share corners with four equivalent Mn(1)Bi2Sb4 octahedra, corners with eight equivalent Mn(2)BiSb5 octahedra, edges with two equivalent Mn(1)Bi2Sb4 octahedra, edges with four equivalent Mn(2)BiSb5 octahedra, and faces with two equivalent Mn(1)Bi2Sb4 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Mn site, Mn(2) is bonded to one Bi(1), one Sb(3), two equivalent Sb(1), and two equivalent Sb(2) atoms to form distorted MnBiSb5 octahedra that share corners with four equivalent Mn(2)BiSb5 octahedra, corners with eight equivalent Mn(1)Bi2Sb4 octahedra, edges with two equivalent Mn(2)BiSb5 octahedra, edges with four equivalent Mn(1)Bi2Sb4 octahedra, and faces with two equivalent Mn(2)BiSb5 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent Mn(2) and four equivalent Mn(1) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to two equivalent Mn(1) and four equivalent Mn(2) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to two equivalent Mn(1) and four equivalent Mn(2) atoms. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to two equivalent Mn(2) and four equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn4BiSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.164
_cell_length_b   7.188
_cell_length_c   5.663
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.952
_symmetry_Int_Tables_number   1
_cell_volume   169.518
_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  0.992  0.494  1.0
  Mn  Mn1  1  0.500  0.507  0.497  1.0
  Mn  Mn2  1  0.000  0.992  0.006  1.0
  Mn  Mn3  1  0.500  0.507  0.003  1.0
  Bi  Bi4  1  0.500  0.167  0.750  1.0
  Sb  Sb5  1  1.000  0.666  0.750  1.0
  Sb  Sb6  1  0.000  0.333  0.250  1.0
  Sb  Sb7  1  0.500  0.835  0.250  1.0
[/CIF]
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The material structure described by Mn4BiSb3 is Modderite-derived structured and crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Bi(1), one Sb(1), one Sb(2), and two equivalent Sb(3) atoms to form distorted MnBi2Sb4 octahedra that share corners with four equivalent Mn(1)Bi2Sb4 octahedra, corners with eight equivalent Mn(2)BiSb5 octahedra, edges with two equivalent Mn(1)Bi2Sb4 octahedra, edges with four equivalent Mn(2)BiSb5 octahedra, and faces with two equivalent Mn(1)Bi2Sb4 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Mn site, Mn(2) is bonded to one Bi(1), one Sb(3), two equivalent Sb(1), and two equivalent Sb(2) atoms to form distorted MnBiSb5 octahedra that share corners with four equivalent Mn(2)BiSb5 octahedra, corners with eight equivalent Mn(1)Bi2Sb4 octahedra, edges with two equivalent Mn(2)BiSb5 octahedra, edges with four equivalent Mn(1)Bi2Sb4 octahedra, and faces with two equivalent Mn(2)BiSb5 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. Bi(1) is bonded in a 6-coordinate geometry to two equivalent Mn(2) and four equivalent Mn(1) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to two equivalent Mn(1) and four equivalent Mn(2) atoms. In the second Sb site, Sb(2) is bonded in a 6-coordinate geometry to two equivalent Mn(1) and four equivalent Mn(2) atoms. In the third Sb site, Sb(3) is bonded in a 6-coordinate geometry to two equivalent Mn(2) and four equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Mn4BiSb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.164
_cell_length_b   7.188
_cell_length_c   5.663
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.952
_symmetry_Int_Tables_number   1
_cell_volume   169.518
_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  0.992  0.494  1.0
  Mn  Mn1  1  0.500  0.507  0.497  1.0
  Mn  Mn2  1  0.000  0.992  0.006  1.0
  Mn  Mn3  1  0.500  0.507  0.003  1.0
  Bi  Bi4  1  0.500  0.167  0.750  1.0
  Sb  Sb5  1  1.000  0.666  0.750  1.0
  Sb  Sb6  1  0.000  0.333  0.250  1.0
  Sb  Sb7  1  0.500  0.835  0.250  1.0
[/CIF]
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