The material described by BaMgNdMn2O5 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Mg(1) is bonded in a distorted square co-planar geometry to one O(1), one O(4), and two equivalent O(5) atoms. Nd(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(5), two equivalent O(2), and two equivalent O(4) atoms to form distorted corner-sharing MnO5 square pyramids. In the second Mn site, Mn(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent Nd(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(2) atoms to form OBa2Nd2Mn2 octahedra that share corners with two equivalent O(3)Ba2Nd2Mn2 octahedra, corners with four equivalent O(4)Nd2MgMn2 trigonal bipyramids, and edges with two equivalent O(3)Ba2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth O site, O(4) is bonded to one Mg(1), two equivalent Nd(1), and two equivalent Mn(1) atoms to form distorted ONd2MgMn2 trigonal bipyramids that share corners with four equivalent O(3)Ba2Nd2Mn2 octahedra and corners with four equivalent O(4)Nd2MgMn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 74°. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdMgMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.061
_cell_length_b   3.866
_cell_length_c   8.369
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.753
_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  0.620  1.0
  Nd  Nd1  1  0.000  0.000  0.057  1.0
  Mg  Mg2  1  0.500  0.000  0.431  1.0
  Mn  Mn3  1  0.500  0.500  0.181  1.0
  Mn  Mn4  1  0.500  0.500  0.795  1.0
  O  O5  1  0.500  0.000  0.703  1.0
  O  O6  1  0.000  0.500  0.201  1.0
  O  O7  1  0.000  0.500  0.824  1.0
  O  O8  1  0.500  0.000  0.187  1.0
  O  O9  1  0.500  0.500  0.450  1.0
[/CIF]
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The material described by BaMgNdMn2O5 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(3) atoms. Mg(1) is bonded in a distorted square co-planar geometry to one O(1), one O(4), and two equivalent O(5) atoms. Nd(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(5), two equivalent O(2), and two equivalent O(4) atoms to form distorted corner-sharing MnO5 square pyramids. In the second Mn site, Mn(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mg(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent Nd(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(2) atoms to form OBa2Nd2Mn2 octahedra that share corners with two equivalent O(3)Ba2Nd2Mn2 octahedra, corners with four equivalent O(4)Nd2MgMn2 trigonal bipyramids, and edges with two equivalent O(3)Ba2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles are 11°. In the fourth O site, O(4) is bonded to one Mg(1), two equivalent Nd(1), and two equivalent Mn(1) atoms to form distorted ONd2MgMn2 trigonal bipyramids that share corners with four equivalent O(3)Ba2Nd2Mn2 octahedra and corners with four equivalent O(4)Nd2MgMn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 74°. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to two equivalent Mg(1) and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdMgMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.061
_cell_length_b   3.866
_cell_length_c   8.369
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   163.753
_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  0.620  1.0
  Nd  Nd1  1  0.000  0.000  0.057  1.0
  Mg  Mg2  1  0.500  0.000  0.431  1.0
  Mn  Mn3  1  0.500  0.500  0.181  1.0
  Mn  Mn4  1  0.500  0.500  0.795  1.0
  O  O5  1  0.500  0.000  0.703  1.0
  O  O6  1  0.000  0.500  0.201  1.0
  O  O7  1  0.000  0.500  0.824  1.0
  O  O8  1  0.500  0.000  0.187  1.0
  O  O9  1  0.500  0.500  0.450  1.0
[/CIF]
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