The material structure described by BaMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent Mn(1), four equivalent Bi(1), and four equivalent Bi(2) atoms to form distorted BaMn4Bi8 cuboctahedra that share corners with eight equivalent Ba(1)Mn4Bi8 cuboctahedra, corners with eight equivalent Mn(1)Ba4Bi4 tetrahedra, edges with four equivalent Ba(1)Mn4Bi8 cuboctahedra, edges with four equivalent Mn(1)Ba4Bi4 tetrahedra, and faces with five equivalent Ba(1)Mn4Bi8 cuboctahedra. Mn(1) is bonded to four equivalent Ba(1) and four equivalent Bi(2) atoms to form MnBa4Bi4 tetrahedra that share corners with eight equivalent Ba(1)Mn4Bi8 cuboctahedra, edges with four equivalent Ba(1)Mn4Bi8 cuboctahedra, edges with four equivalent Mn(1)Ba4Bi4 tetrahedra, and faces with four equivalent Mn(1)Ba4Bi4 tetrahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ba(1) and four equivalent Bi(1) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_BaMnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.762
_cell_length_b   4.762
_cell_length_c   12.314
_cell_angle_alpha   101.150
_cell_angle_beta   101.150
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   268.631
_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
  Ba  Ba0  1  0.881  0.881  0.762  1.0
  Ba  Ba1  1  0.119  0.119  0.238  1.0
  Mn  Mn2  1  0.250  0.750  0.500  1.0
  Mn  Mn3  1  0.750  0.250  0.500  1.0
  Bi  Bi4  1  0.500  0.000  0.000  1.0
  Bi  Bi5  1  0.000  0.500  0.000  1.0
  Bi  Bi6  1  0.684  0.684  0.367  1.0
  Bi  Bi7  1  0.316  0.316  0.633  1.0
[/CIF]
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The material structure described by BaMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent Mn(1), four equivalent Bi(1), and four equivalent Bi(2) atoms to form distorted BaMn4Bi8 cuboctahedra that share corners with eight equivalent Ba(1)Mn4Bi8 cuboctahedra, corners with eight equivalent Mn(1)Ba4Bi4 tetrahedra, edges with four equivalent Ba(1)Mn4Bi8 cuboctahedra, edges with four equivalent Mn(1)Ba4Bi4 tetrahedra, and faces with five equivalent Ba(1)Mn4Bi8 cuboctahedra. Mn(1) is bonded to four equivalent Ba(1) and four equivalent Bi(2) atoms to form MnBa4Bi4 tetrahedra that share corners with eight equivalent Ba(1)Mn4Bi8 cuboctahedra, edges with four equivalent Ba(1)Mn4Bi8 cuboctahedra, edges with four equivalent Mn(1)Ba4Bi4 tetrahedra, and faces with four equivalent Mn(1)Ba4Bi4 tetrahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted body-centered cubic geometry to four equivalent Ba(1) and four equivalent Bi(1) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_BaMnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.762
_cell_length_b   4.762
_cell_length_c   12.314
_cell_angle_alpha   101.150
_cell_angle_beta   101.150
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   268.631
_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
  Ba  Ba0  1  0.881  0.881  0.762  1.0
  Ba  Ba1  1  0.119  0.119  0.238  1.0
  Mn  Mn2  1  0.250  0.750  0.500  1.0
  Mn  Mn3  1  0.750  0.250  0.500  1.0
  Bi  Bi4  1  0.500  0.000  0.000  1.0
  Bi  Bi5  1  0.000  0.500  0.000  1.0
  Bi  Bi6  1  0.684  0.684  0.367  1.0
  Bi  Bi7  1  0.316  0.316  0.633  1.0
[/CIF]
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