The material described by BaMgNdMn2O6 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1), two equivalent O(3), and two equivalent O(4) atoms. Nd(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OBa2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdMgMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.518
_cell_length_b   3.834
_cell_length_c   8.019
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.623
_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  0.500  1.0
  Nd  Nd1  1  0.000  0.000  0.000  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.770  1.0
  Mn  Mn4  1  0.500  0.500  0.230  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.500  0.792  1.0
  O  O7  1  0.500  0.000  0.736  1.0
  O  O8  1  0.000  0.500  0.208  1.0
  O  O9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.500  0.000  0.264  1.0
[/CIF]
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The material described by BaMgNdMn2O6 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1), two equivalent O(3), and two equivalent O(4) atoms. Nd(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. Mn(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OBa2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the third O site, O(3) is bonded in a T-shaped geometry to one Mg(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a square co-planar geometry to two equivalent Mg(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdMgMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.518
_cell_length_b   3.834
_cell_length_c   8.019
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   169.623
_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  0.500  1.0
  Nd  Nd1  1  0.000  0.000  0.000  1.0
  Mg  Mg2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.770  1.0
  Mn  Mn4  1  0.500  0.500  0.230  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.500  0.792  1.0
  O  O7  1  0.500  0.000  0.736  1.0
  O  O8  1  0.000  0.500  0.208  1.0
  O  O9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.500  0.000  0.264  1.0
[/CIF]
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