The material described by BaMgNdCo2O5 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(5) atoms. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Nd(1)O6 octahedra, corners with four equivalent Mg(1)O4 tetrahedra, and  an edgeedge with one Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NdO6 octahedra that share corners with two equivalent Nd(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Nd(1)O6 octahedra,  an edgeedge with one Mg(1)O4 tetrahedra, and edges with four equivalent Co(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a trigonal planar geometry to one O(5) and two equivalent O(3) atoms. In the second Co site, Co(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(4) atoms to form CoO5 trigonal bipyramids that share corners with four equivalent Co(2)O5 trigonal bipyramids and edges with four equivalent Nd(1)O6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Nd(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(2) atoms to form distorted OBa2Nd2Co2 octahedra that share corners with two equivalent O(2)Ba2Nd2Co2 octahedra, corners with four equivalent O(5)Ba4Co2 octahedra, edges with two equivalent O(2)Ba2Nd2Co2 octahedra, edges with four equivalent O(4)Nd2Co2 tetrahedra, and faces with two equivalent O(5)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 12-61°. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Co(1) atoms to form distorted OMg2Co2 trigonal pyramids that share corners with two equivalent O(5)Ba4Co2 octahedra and corners with four equivalent O(3)Mg2Co2 trigonal pyramids. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O(4) is bonded to two equivalent Nd(1) and two equivalent Co(2) atoms to form distorted ONd2Co2 tetrahedra that share corners with two equivalent O(5)Ba4Co2 octahedra, corners with four equivalent O(4)Nd2Co2 tetrahedra, and edges with four equivalent O(2)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles are 64°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Co(1), and one Co(2) atom to form OBa4Co2 octahedra that share corners with four equivalent O(2)Ba2Nd2Co2 octahedra, corners with four equivalent O(5)Ba4Co2 octahedra, corners with two equivalent O(4)Nd2Co2 tetrahedra, corners with two equivalent O(3)Mg2Co2 trigonal pyramids, edges with four equivalent O(5)Ba4Co2 octahedra, and faces with two equivalent O(2)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 9-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdMgCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.102
_cell_length_b   3.596
_cell_length_c   10.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.602
_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  0.500  0.500  0.444  1.0
  Nd  Nd1  1  0.500  0.500  0.077  1.0
  Mg  Mg2  1  0.500  0.500  0.790  1.0
  Co  Co3  1  0.000  0.000  0.653  1.0
  Co  Co4  1  0.000  0.000  0.258  1.0
  O  O5  1  0.500  0.000  0.921  1.0
  O  O6  1  0.500  0.000  0.237  1.0
  O  O7  1  0.000  0.500  0.729  1.0
  O  O8  1  0.000  0.500  0.176  1.0
  O  O9  1  0.000  0.000  0.465  1.0
[/CIF]
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The material described by BaMgNdCo2O5 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(5) atoms. Mg(1) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form distorted MgO4 tetrahedra that share corners with two equivalent Nd(1)O6 octahedra, corners with four equivalent Mg(1)O4 tetrahedra, and  an edgeedge with one Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. Nd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted NdO6 octahedra that share corners with two equivalent Nd(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, edges with two equivalent Nd(1)O6 octahedra,  an edgeedge with one Mg(1)O4 tetrahedra, and edges with four equivalent Co(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a trigonal planar geometry to one O(5) and two equivalent O(3) atoms. In the second Co site, Co(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(4) atoms to form CoO5 trigonal bipyramids that share corners with four equivalent Co(2)O5 trigonal bipyramids and edges with four equivalent Nd(1)O6 octahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Nd(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(2) atoms to form distorted OBa2Nd2Co2 octahedra that share corners with two equivalent O(2)Ba2Nd2Co2 octahedra, corners with four equivalent O(5)Ba4Co2 octahedra, edges with two equivalent O(2)Ba2Nd2Co2 octahedra, edges with four equivalent O(4)Nd2Co2 tetrahedra, and faces with two equivalent O(5)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 12-61°. In the third O site, O(3) is bonded to two equivalent Mg(1) and two equivalent Co(1) atoms to form distorted OMg2Co2 trigonal pyramids that share corners with two equivalent O(5)Ba4Co2 octahedra and corners with four equivalent O(3)Mg2Co2 trigonal pyramids. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O(4) is bonded to two equivalent Nd(1) and two equivalent Co(2) atoms to form distorted ONd2Co2 tetrahedra that share corners with two equivalent O(5)Ba4Co2 octahedra, corners with four equivalent O(4)Nd2Co2 tetrahedra, and edges with four equivalent O(2)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles are 64°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Co(1), and one Co(2) atom to form OBa4Co2 octahedra that share corners with four equivalent O(2)Ba2Nd2Co2 octahedra, corners with four equivalent O(5)Ba4Co2 octahedra, corners with two equivalent O(4)Nd2Co2 tetrahedra, corners with two equivalent O(3)Mg2Co2 trigonal pyramids, edges with four equivalent O(5)Ba4Co2 octahedra, and faces with two equivalent O(2)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 9-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdMgCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.102
_cell_length_b   3.596
_cell_length_c   10.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   154.602
_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  0.500  0.500  0.444  1.0
  Nd  Nd1  1  0.500  0.500  0.077  1.0
  Mg  Mg2  1  0.500  0.500  0.790  1.0
  Co  Co3  1  0.000  0.000  0.653  1.0
  Co  Co4  1  0.000  0.000  0.258  1.0
  O  O5  1  0.500  0.000  0.921  1.0
  O  O6  1  0.500  0.000  0.237  1.0
  O  O7  1  0.000  0.500  0.729  1.0
  O  O8  1  0.000  0.500  0.176  1.0
  O  O9  1  0.000  0.000  0.465  1.0
[/CIF]
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