The compound described by NdBaMnCoO6 crystallizes in the orthorhombic Cmm2 space group. Ba(1) is bonded to one O(2), one O(3), one O(4), one O(5), two equivalent O(6), two equivalent O(7), and four equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Nd(1) is bonded to one O(2), one O(3), one O(4), one O(5), two equivalent O(6), two equivalent O(7), and four equivalent O(8) atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(3), one O(5), one O(8), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-14°. Co(1) is bonded to one O(1), one O(2), one O(4), one O(8), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-17°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Mn(1), and one Co(1) atom to form distorted OBa4MnCo octahedra that share corners with two equivalent O(4)Ba2Nd2Co2 octahedra, corners with four equivalent O(6)Ba2Nd2Co2 octahedra, corners with four equivalent O(1)Ba4MnCo octahedra, edges with four equivalent O(1)Ba4MnCo octahedra,  a faceface with one O(4)Ba2Nd2Co2 octahedra, and faces with two equivalent O(6)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms to form distorted OBa2Nd2Co2 octahedra that share corners with four equivalent O(1)Ba4MnCo octahedra, faces with two equivalent O(1)Ba4MnCo octahedra, and faces with four equivalent O(6)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms to form distorted OBa2Nd2Co2 octahedra that share corners with two equivalent O(6)Ba2Nd2Co2 octahedra, corners with four equivalent O(1)Ba4MnCo octahedra, edges with two equivalent O(6)Ba2Nd2Co2 octahedra, faces with two equivalent O(4)Ba2Nd2Co2 octahedra, and faces with two equivalent O(1)Ba4MnCo octahedra. The corner-sharing octahedral tilt angles range from 11-62°. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to four equivalent Nd(1), one Mn(1), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdMnCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.583
_cell_length_b   5.583
_cell_length_c   7.806
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.359
_symmetry_Int_Tables_number   1
_cell_volume   243.279
_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  0.249  0.751  0.997  1.0
  Ba  Ba1  1  0.751  0.249  0.997  1.0
  Nd  Nd2  1  0.242  0.758  0.504  1.0
  Nd  Nd3  1  0.758  0.242  0.504  1.0
  Mn  Mn4  1  0.750  0.750  0.255  1.0
  Mn  Mn5  1  0.250  0.250  0.255  1.0
  Co  Co6  1  0.252  0.252  0.748  1.0
  Co  Co7  1  0.748  0.748  0.748  1.0
  O  O8  1  0.255  0.255  0.998  1.0
  O  O9  1  0.745  0.745  0.998  1.0
  O  O10  1  0.500  0.500  0.712  1.0
  O  O11  1  0.500  0.500  0.287  1.0
  O  O12  1  0.000  0.000  0.740  1.0
  O  O13  1  0.000  0.000  0.261  1.0
  O  O14  1  0.500  0.000  0.724  1.0
  O  O15  1  0.000  0.500  0.275  1.0
  O  O16  1  0.500  0.000  0.275  1.0
  O  O17  1  0.000  0.500  0.724  1.0
  O  O18  1  0.228  0.228  0.499  1.0
  O  O19  1  0.772  0.772  0.499  1.0
[/CIF]
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The compound described by NdBaMnCoO6 crystallizes in the orthorhombic Cmm2 space group. Ba(1) is bonded to one O(2), one O(3), one O(4), one O(5), two equivalent O(6), two equivalent O(7), and four equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Nd(1) is bonded to one O(2), one O(3), one O(4), one O(5), two equivalent O(6), two equivalent O(7), and four equivalent O(8) atoms to form distorted NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Mn(1) is bonded to one O(1), one O(3), one O(5), one O(8), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-14°. Co(1) is bonded to one O(1), one O(2), one O(4), one O(8), and two equivalent O(6) atoms to form CoO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-17°. There are eight inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1), one Mn(1), and one Co(1) atom to form distorted OBa4MnCo octahedra that share corners with two equivalent O(4)Ba2Nd2Co2 octahedra, corners with four equivalent O(6)Ba2Nd2Co2 octahedra, corners with four equivalent O(1)Ba4MnCo octahedra, edges with four equivalent O(1)Ba4MnCo octahedra,  a faceface with one O(4)Ba2Nd2Co2 octahedra, and faces with two equivalent O(6)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 2-62°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms to form distorted OBa2Nd2Co2 octahedra that share corners with four equivalent O(1)Ba4MnCo octahedra, faces with two equivalent O(1)Ba4MnCo octahedra, and faces with four equivalent O(6)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms. In the sixth O site, O(6) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms to form distorted OBa2Nd2Co2 octahedra that share corners with two equivalent O(6)Ba2Nd2Co2 octahedra, corners with four equivalent O(1)Ba4MnCo octahedra, edges with two equivalent O(6)Ba2Nd2Co2 octahedra, faces with two equivalent O(4)Ba2Nd2Co2 octahedra, and faces with two equivalent O(1)Ba4MnCo octahedra. The corner-sharing octahedral tilt angles range from 11-62°. In the seventh O site, O(7) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to four equivalent Nd(1), one Mn(1), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdMnCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.583
_cell_length_b   5.583
_cell_length_c   7.806
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.359
_symmetry_Int_Tables_number   1
_cell_volume   243.279
_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  0.249  0.751  0.997  1.0
  Ba  Ba1  1  0.751  0.249  0.997  1.0
  Nd  Nd2  1  0.242  0.758  0.504  1.0
  Nd  Nd3  1  0.758  0.242  0.504  1.0
  Mn  Mn4  1  0.750  0.750  0.255  1.0
  Mn  Mn5  1  0.250  0.250  0.255  1.0
  Co  Co6  1  0.252  0.252  0.748  1.0
  Co  Co7  1  0.748  0.748  0.748  1.0
  O  O8  1  0.255  0.255  0.998  1.0
  O  O9  1  0.745  0.745  0.998  1.0
  O  O10  1  0.500  0.500  0.712  1.0
  O  O11  1  0.500  0.500  0.287  1.0
  O  O12  1  0.000  0.000  0.740  1.0
  O  O13  1  0.000  0.000  0.261  1.0
  O  O14  1  0.500  0.000  0.724  1.0
  O  O15  1  0.000  0.500  0.275  1.0
  O  O16  1  0.500  0.000  0.275  1.0
  O  O17  1  0.000  0.500  0.724  1.0
  O  O18  1  0.228  0.228  0.499  1.0
  O  O19  1  0.772  0.772  0.499  1.0
[/CIF]
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