The compound described by BaMgNd2Mn2O7 crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Nd(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Mn(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing MnO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Mn(1) atoms to form distorted ONd2Mn2 trigonal pyramids that share corners with two equivalent O(4)Ba4Mn2 octahedra and corners with four equivalent O(2)Nd2Mn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 72°. In the third O site, O(3) is bonded in a T-shaped geometry to two equivalent Mg(1) and one Nd(1) atom. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form OBa4Mn2 octahedra that share corners with four equivalent O(4)Ba4Mn2 octahedra, corners with four equivalent O(2)Nd2Mn2 trigonal pyramids, and edges with four equivalent O(4)Ba4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNd2MgMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.148
_cell_length_b   4.148
_cell_length_c   12.029
_cell_angle_alpha   100.001
_cell_angle_beta   99.995
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   200.621
_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  1.000  1.0
  Nd  Nd1  1  0.337  0.338  0.676  1.0
  Nd  Nd2  1  0.662  0.663  0.324  1.0
  Mg  Mg3  1  0.251  0.749  0.500  1.0
  Mn  Mn4  1  0.910  0.910  0.820  1.0
  Mn  Mn5  1  0.090  0.090  0.180  1.0
  O  O6  1  0.891  0.391  0.783  1.0
  O  O7  1  0.381  0.881  0.762  1.0
  O  O8  1  0.119  0.619  0.238  1.0
  O  O9  1  0.609  0.109  0.217  1.0
  O  O10  1  0.763  0.763  0.525  1.0
  O  O11  1  1.000  0.000  0.000  1.0
  O  O12  1  0.237  0.237  0.475  1.0
[/CIF]
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The compound described by BaMgNd2Mn2O7 crystallizes in the tetragonal I-4m2 space group. Ba(1) is bonded in a 4-coordinate geometry to four equivalent O(4) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(3) atoms. Nd(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Mn(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing MnO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Mn(1) atoms to form distorted ONd2Mn2 trigonal pyramids that share corners with two equivalent O(4)Ba4Mn2 octahedra and corners with four equivalent O(2)Nd2Mn2 trigonal pyramids. The corner-sharing octahedral tilt angles are 72°. In the third O site, O(3) is bonded in a T-shaped geometry to two equivalent Mg(1) and one Nd(1) atom. In the fourth O site, O(4) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form OBa4Mn2 octahedra that share corners with four equivalent O(4)Ba4Mn2 octahedra, corners with four equivalent O(2)Nd2Mn2 trigonal pyramids, and edges with four equivalent O(4)Ba4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNd2MgMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.148
_cell_length_b   4.148
_cell_length_c   12.029
_cell_angle_alpha   100.001
_cell_angle_beta   99.995
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   200.621
_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  1.000  1.0
  Nd  Nd1  1  0.337  0.338  0.676  1.0
  Nd  Nd2  1  0.662  0.663  0.324  1.0
  Mg  Mg3  1  0.251  0.749  0.500  1.0
  Mn  Mn4  1  0.910  0.910  0.820  1.0
  Mn  Mn5  1  0.090  0.090  0.180  1.0
  O  O6  1  0.891  0.391  0.783  1.0
  O  O7  1  0.381  0.881  0.762  1.0
  O  O8  1  0.119  0.619  0.238  1.0
  O  O9  1  0.609  0.109  0.217  1.0
  O  O10  1  0.763  0.763  0.525  1.0
  O  O11  1  1.000  0.000  0.000  1.0
  O  O12  1  0.237  0.237  0.475  1.0
[/CIF]
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