The material described by BaNd2Mn2O7 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Mn(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to five equivalent Nd(1) and one Mn(1) atom. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaNd2Mn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.970
_cell_length_b   3.970
_cell_length_c   10.665
_cell_angle_alpha   100.726
_cell_angle_beta   100.726
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.175
_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  0.000  1.0
  Nd  Nd1  1  0.318  0.318  0.636  1.0
  Nd  Nd2  1  0.682  0.682  0.364  1.0
  Mn  Mn3  1  0.900  0.900  0.799  1.0
  Mn  Mn4  1  0.100  0.100  0.201  1.0
  O  O5  1  0.391  0.891  0.782  1.0
  O  O6  1  0.891  0.391  0.782  1.0
  O  O7  1  0.609  0.109  0.218  1.0
  O  O8  1  0.109  0.609  0.218  1.0
  O  O9  1  0.793  0.793  0.587  1.0
  O  O10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.207  0.207  0.413  1.0
[/CIF]
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The material described by BaNd2Mn2O7 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Mn(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with five equivalent Mn(1)O6 octahedra and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to five equivalent Nd(1) and one Mn(1) atom. In the third O site, O(3) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaNd2Mn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.970
_cell_length_b   3.970
_cell_length_c   10.665
_cell_angle_alpha   100.726
_cell_angle_beta   100.726
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   162.175
_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  0.000  1.0
  Nd  Nd1  1  0.318  0.318  0.636  1.0
  Nd  Nd2  1  0.682  0.682  0.364  1.0
  Mn  Mn3  1  0.900  0.900  0.799  1.0
  Mn  Mn4  1  0.100  0.100  0.201  1.0
  O  O5  1  0.391  0.891  0.782  1.0
  O  O6  1  0.891  0.391  0.782  1.0
  O  O7  1  0.609  0.109  0.218  1.0
  O  O8  1  0.109  0.609  0.218  1.0
  O  O9  1  0.793  0.793  0.587  1.0
  O  O10  1  0.000  0.000  0.000  1.0
  O  O11  1  0.207  0.207  0.413  1.0
[/CIF]
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