The material described by BaMgNdCo2O5 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent Co(1) and four equivalent O(2) atoms. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Co(1) is bonded in a 6-coordinate geometry to one Mg(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-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 6-coordinate geometry to two equivalent Mg(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_BaNdMgCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.558
_cell_length_b   3.679
_cell_length_c   8.520
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   142.887
_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  0.500  1.0
  Nd  Nd1  1  0.500  0.500  0.000  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.000  0.720  1.0
  Co  Co4  1  0.000  0.000  0.280  1.0
  O  O5  1  0.500  0.000  0.819  1.0
  O  O6  1  0.500  0.000  0.181  1.0
  O  O7  1  0.000  0.500  0.853  1.0
  O  O8  1  0.000  0.500  0.147  1.0
  O  O9  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by BaMgNdCo2O5 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. Mg(1) is bonded in a 4-coordinate geometry to two equivalent Co(1) and four equivalent O(2) atoms. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Co(1) is bonded in a 6-coordinate geometry to one Mg(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-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 6-coordinate geometry to two equivalent Mg(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form a mixture of distorted corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_BaNdMgCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.558
_cell_length_b   3.679
_cell_length_c   8.520
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   142.887
_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  0.500  1.0
  Nd  Nd1  1  0.500  0.500  0.000  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.000  0.720  1.0
  Co  Co4  1  0.000  0.000  0.280  1.0
  O  O5  1  0.500  0.000  0.819  1.0
  O  O6  1  0.500  0.000  0.181  1.0
  O  O7  1  0.000  0.500  0.853  1.0
  O  O8  1  0.000  0.500  0.147  1.0
  O  O9  1  0.000  0.000  0.500  1.0
[/CIF]
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