The material structure described by CaMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Mn(1), two equivalent Mn(2), four equivalent Bi(1), and four equivalent Bi(3) atoms to form distorted CaMn4Bi8 cuboctahedra that share corners with four equivalent Ca(1)Mn4Bi8 cuboctahedra, corners with four equivalent Mn(1)Ca4Bi4 tetrahedra, corners with four equivalent Mn(2)Ca4Bi4 tetrahedra, edges with four equivalent Ca(1)Mn4Bi8 cuboctahedra, edges with four equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with two equivalent Mn(1)Ca4Bi4 tetrahedra, edges with two equivalent Mn(2)Ca4Bi4 tetrahedra, and faces with four equivalent Ca(1)Mn4Bi8 cuboctahedra. In the second Ca site, Ca(2) is bonded to two equivalent Mn(1), two equivalent Mn(2), four equivalent Bi(2), and four equivalent Bi(4) atoms to form distorted CaMn4Bi8 cuboctahedra that share corners with four equivalent Ca(2)Mn4Bi8 cuboctahedra, corners with four equivalent Mn(1)Ca4Bi4 tetrahedra, corners with four equivalent Mn(2)Ca4Bi4 tetrahedra, edges with four equivalent Ca(1)Mn4Bi8 cuboctahedra, edges with four equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with two equivalent Mn(1)Ca4Bi4 tetrahedra, edges with two equivalent Mn(2)Ca4Bi4 tetrahedra, and faces with four equivalent Ca(2)Mn4Bi8 cuboctahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Bi(3), and two equivalent Bi(4) atoms to form distorted MnCa4Bi4 tetrahedra that share corners with four equivalent Ca(1)Mn4Bi8 cuboctahedra, corners with four equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with two equivalent Ca(1)Mn4Bi8 cuboctahedra, edges with two equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with four equivalent Mn(1)Ca4Bi4 tetrahedra, and faces with four equivalent Mn(2)Ca4Bi4 tetrahedra. In the second Mn site, Mn(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Bi(3), and two equivalent Bi(4) atoms to form distorted MnCa4Bi4 tetrahedra that share corners with four equivalent Ca(1)Mn4Bi8 cuboctahedra, corners with four equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with two equivalent Ca(1)Mn4Bi8 cuboctahedra, edges with two equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with four equivalent Mn(2)Ca4Bi4 tetrahedra, and faces with four equivalent Mn(1)Ca4Bi4 tetrahedra. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Bi(1) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to four equivalent Ca(2) and four equivalent Bi(2) atoms. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to four equivalent Ca(1), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the fourth Bi site, Bi(4) is bonded in a 8-coordinate geometry to four equivalent Ca(2), two equivalent Mn(1), and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.530
_cell_length_b   4.534
_cell_length_c   10.823
_cell_angle_alpha   90.050
_cell_angle_beta   90.013
_cell_angle_gamma   89.977
_symmetry_Int_Tables_number   1
_cell_volume   222.304
_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
  Bi  Bi0  1  0.758  0.741  0.500  1.0
  Bi  Bi1  1  0.242  0.258  0.500  1.0
  Bi  Bi2  1  0.750  0.250  0.843  1.0
  Bi  Bi3  1  0.250  0.750  0.158  1.0
  Ca  Ca4  1  0.750  0.250  0.259  1.0
  Ca  Ca5  1  0.250  0.750  0.740  1.0
  Mn  Mn6  1  0.750  0.750  0.000  1.0
  Mn  Mn7  1  0.250  0.250  1.000  1.0
[/CIF]
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The material structure described by CaMnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent Mn(1), two equivalent Mn(2), four equivalent Bi(1), and four equivalent Bi(3) atoms to form distorted CaMn4Bi8 cuboctahedra that share corners with four equivalent Ca(1)Mn4Bi8 cuboctahedra, corners with four equivalent Mn(1)Ca4Bi4 tetrahedra, corners with four equivalent Mn(2)Ca4Bi4 tetrahedra, edges with four equivalent Ca(1)Mn4Bi8 cuboctahedra, edges with four equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with two equivalent Mn(1)Ca4Bi4 tetrahedra, edges with two equivalent Mn(2)Ca4Bi4 tetrahedra, and faces with four equivalent Ca(1)Mn4Bi8 cuboctahedra. In the second Ca site, Ca(2) is bonded to two equivalent Mn(1), two equivalent Mn(2), four equivalent Bi(2), and four equivalent Bi(4) atoms to form distorted CaMn4Bi8 cuboctahedra that share corners with four equivalent Ca(2)Mn4Bi8 cuboctahedra, corners with four equivalent Mn(1)Ca4Bi4 tetrahedra, corners with four equivalent Mn(2)Ca4Bi4 tetrahedra, edges with four equivalent Ca(1)Mn4Bi8 cuboctahedra, edges with four equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with two equivalent Mn(1)Ca4Bi4 tetrahedra, edges with two equivalent Mn(2)Ca4Bi4 tetrahedra, and faces with four equivalent Ca(2)Mn4Bi8 cuboctahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Bi(3), and two equivalent Bi(4) atoms to form distorted MnCa4Bi4 tetrahedra that share corners with four equivalent Ca(1)Mn4Bi8 cuboctahedra, corners with four equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with two equivalent Ca(1)Mn4Bi8 cuboctahedra, edges with two equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with four equivalent Mn(1)Ca4Bi4 tetrahedra, and faces with four equivalent Mn(2)Ca4Bi4 tetrahedra. In the second Mn site, Mn(2) is bonded to two equivalent Ca(1), two equivalent Ca(2), two equivalent Bi(3), and two equivalent Bi(4) atoms to form distorted MnCa4Bi4 tetrahedra that share corners with four equivalent Ca(1)Mn4Bi8 cuboctahedra, corners with four equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with two equivalent Ca(1)Mn4Bi8 cuboctahedra, edges with two equivalent Ca(2)Mn4Bi8 cuboctahedra, edges with four equivalent Mn(2)Ca4Bi4 tetrahedra, and faces with four equivalent Mn(1)Ca4Bi4 tetrahedra. There are four inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to four equivalent Ca(1) and four equivalent Bi(1) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to four equivalent Ca(2) and four equivalent Bi(2) atoms. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to four equivalent Ca(1), two equivalent Mn(1), and two equivalent Mn(2) atoms. In the fourth Bi site, Bi(4) is bonded in a 8-coordinate geometry to four equivalent Ca(2), two equivalent Mn(1), and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaMnBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.530
_cell_length_b   4.534
_cell_length_c   10.823
_cell_angle_alpha   90.050
_cell_angle_beta   90.013
_cell_angle_gamma   89.977
_symmetry_Int_Tables_number   1
_cell_volume   222.304
_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
  Bi  Bi0  1  0.758  0.741  0.500  1.0
  Bi  Bi1  1  0.242  0.258  0.500  1.0
  Bi  Bi2  1  0.750  0.250  0.843  1.0
  Bi  Bi3  1  0.250  0.750  0.158  1.0
  Ca  Ca4  1  0.750  0.250  0.259  1.0
  Ca  Ca5  1  0.250  0.750  0.740  1.0
  Mn  Mn6  1  0.750  0.750  0.000  1.0
  Mn  Mn7  1  0.250  0.250  1.000  1.0
[/CIF]
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