The crystal structure described by NdBaMnCoO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O5 square pyramids, and faces with four equivalent Co(1)O5 square pyramids. Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Mn(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted MnO5 square pyramids that share  a cornercorner with one Co(1)O5 square pyramid, corners with four equivalent Mn(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. Co(1) is bonded to one O(3) and four equivalent O(1) atoms to form CoO5 square pyramids that share  a cornercorner with one Mn(1)O5 square pyramid, corners with four equivalent Co(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mn(1), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_BaNdMnCoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.980
_cell_length_b   3.980
_cell_length_c   7.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.955
_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
  Ba  Ba0  1  0.000  0.000  0.991  1.0
  Nd  Nd1  1  0.000  0.000  0.506  1.0
  Mn  Mn2  1  0.500  0.500  0.257  1.0
  Co  Co3  1  0.500  0.500  0.738  1.0
  O  O4  1  0.500  0.000  0.692  1.0
  O  O5  1  0.000  0.500  0.692  1.0
  O  O6  1  0.500  0.000  0.310  1.0
  O  O7  1  0.000  0.500  0.310  1.0
  O  O8  1  0.500  0.500  0.003  1.0
[/CIF]
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The crystal structure described by NdBaMnCoO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O5 square pyramids, and faces with four equivalent Co(1)O5 square pyramids. Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Mn(1) is bonded to one O(3) and four equivalent O(2) atoms to form distorted MnO5 square pyramids that share  a cornercorner with one Co(1)O5 square pyramid, corners with four equivalent Mn(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. Co(1) is bonded to one O(3) and four equivalent O(1) atoms to form CoO5 square pyramids that share  a cornercorner with one Mn(1)O5 square pyramid, corners with four equivalent Co(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mn(1), and one Co(1) atom to form a mixture of distorted edge and corner-sharing OBa4MnCo octahedra. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF card [CIF]
data_BaNdMnCoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.980
_cell_length_b   3.980
_cell_length_c   7.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.955
_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
  Ba  Ba0  1  0.000  0.000  0.991  1.0
  Nd  Nd1  1  0.000  0.000  0.506  1.0
  Mn  Mn2  1  0.500  0.500  0.257  1.0
  Co  Co3  1  0.500  0.500  0.738  1.0
  O  O4  1  0.500  0.000  0.692  1.0
  O  O5  1  0.000  0.500  0.692  1.0
  O  O6  1  0.500  0.000  0.310  1.0
  O  O7  1  0.000  0.500  0.310  1.0
  O  O8  1  0.500  0.500  0.003  1.0
[/CIF]
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