The crystal structure described by BaMgNd2Mn2O7 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded to two equivalent Mg(1) and four equivalent O(2) atoms to form distorted BaMg2O4 octahedra that share corners with two equivalent Ba(1)Mg2O4 octahedra, corners with eight equivalent Mn(1)O6 octahedra, and edges with two equivalent Ba(1)Mg2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1), two equivalent O(1), and two equivalent O(4) atoms. Nd(1) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(2) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with four equivalent Ba(1)Mg2O4 octahedra and corners with five equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1) and 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 0-3°. In the third O site, O(3) is bonded in a linear geometry to one Nd(1) and one Mn(1) atom. 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 CIF card [CIF]
data_BaNd2MgMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.195
_cell_length_b   3.966
_cell_length_c   10.568
_cell_angle_alpha   100.815
_cell_angle_beta   104.226
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   207.053
_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  0.322  0.322  0.644  1.0
  Nd  Nd2  1  0.678  0.678  0.356  1.0
  Mg  Mg3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.886  0.886  0.771  1.0
  Mn  Mn5  1  0.114  0.114  0.229  1.0
  O  O6  1  0.904  0.403  0.807  1.0
  O  O7  1  0.389  0.889  0.777  1.0
  O  O8  1  0.096  0.597  0.193  1.0
  O  O9  1  0.611  0.111  0.223  1.0
  O  O10  1  0.784  0.784  0.568  1.0
  O  O11  1  1.000  0.000  0.000  1.0
  O  O12  1  0.216  0.216  0.432  1.0
[/CIF]
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The crystal structure described by BaMgNd2Mn2O7 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded to two equivalent Mg(1) and four equivalent O(2) atoms to form distorted BaMg2O4 octahedra that share corners with two equivalent Ba(1)Mg2O4 octahedra, corners with eight equivalent Mn(1)O6 octahedra, and edges with two equivalent Ba(1)Mg2O4 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. Mg(1) is bonded in a square co-planar geometry to two equivalent Ba(1), two equivalent O(1), and two equivalent O(4) atoms. Nd(1) is bonded in a distorted trigonal planar geometry to one O(3) and two equivalent O(2) atoms. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with four equivalent Ba(1)Mg2O4 octahedra and corners with five equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-89°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1) and 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 0-3°. In the third O site, O(3) is bonded in a linear geometry to one Nd(1) and one Mn(1) atom. 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 CIF card [CIF]
data_BaNd2MgMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.195
_cell_length_b   3.966
_cell_length_c   10.568
_cell_angle_alpha   100.815
_cell_angle_beta   104.226
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   207.053
_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  0.322  0.322  0.644  1.0
  Nd  Nd2  1  0.678  0.678  0.356  1.0
  Mg  Mg3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.886  0.886  0.771  1.0
  Mn  Mn5  1  0.114  0.114  0.229  1.0
  O  O6  1  0.904  0.403  0.807  1.0
  O  O7  1  0.389  0.889  0.777  1.0
  O  O8  1  0.096  0.597  0.193  1.0
  O  O9  1  0.611  0.111  0.223  1.0
  O  O10  1  0.784  0.784  0.568  1.0
  O  O11  1  1.000  0.000  0.000  1.0
  O  O12  1  0.216  0.216  0.432  1.0
[/CIF]
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