The material structure described by BaNd2CuO5 crystallizes in the tetragonal P4/mbm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent Nd(1), and one Cu(1) atom to form distorted OBa2Nd3Cu octahedra that share corners with four equivalent O(2)Ba2Nd4 octahedra, corners with thirteen equivalent O(1)Ba2Nd3Cu octahedra, edges with five equivalent O(1)Ba2Nd3Cu octahedra, faces with two equivalent O(2)Ba2Nd4 octahedra, and faces with three equivalent O(1)Ba2Nd3Cu octahedra. The corner-sharing octahedral tilt angles range from 0-77°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Nd(1) atoms to form OBa2Nd4 octahedra that share corners with six equivalent O(2)Ba2Nd4 octahedra, corners with sixteen equivalent O(1)Ba2Nd3Cu octahedra, and faces with eight equivalent O(1)Ba2Nd3Cu octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_BaNd2CuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.766
_cell_length_b   6.766
_cell_length_c   5.884
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.330
_cell_formula_units_Z   2
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
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Nd  Nd2  1  0.327  0.827  0.500  1.0
  Nd  Nd3  1  0.827  0.673  0.500  1.0
  Nd  Nd4  1  0.173  0.327  0.500  1.0
  Nd  Nd5  1  0.673  0.173  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.139  0.639  0.243  1.0
  O  O9  1  0.861  0.361  0.243  1.0
  O  O10  1  0.361  0.139  0.243  1.0
  O  O11  1  0.639  0.861  0.243  1.0
  O  O12  1  0.139  0.639  0.757  1.0
  O  O13  1  0.639  0.861  0.757  1.0
  O  O14  1  0.361  0.139  0.757  1.0
  O  O15  1  0.861  0.361  0.757  1.0
  O  O16  1  0.000  0.000  0.500  1.0
  O  O17  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by BaNd2CuO5 crystallizes in the tetragonal P4/mbm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent Nd(1), and one Cu(1) atom to form distorted OBa2Nd3Cu octahedra that share corners with four equivalent O(2)Ba2Nd4 octahedra, corners with thirteen equivalent O(1)Ba2Nd3Cu octahedra, edges with five equivalent O(1)Ba2Nd3Cu octahedra, faces with two equivalent O(2)Ba2Nd4 octahedra, and faces with three equivalent O(1)Ba2Nd3Cu octahedra. The corner-sharing octahedral tilt angles range from 0-77°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Nd(1) atoms to form OBa2Nd4 octahedra that share corners with six equivalent O(2)Ba2Nd4 octahedra, corners with sixteen equivalent O(1)Ba2Nd3Cu octahedra, and faces with eight equivalent O(1)Ba2Nd3Cu octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the CIF file [CIF]
data_BaNd2CuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.766
_cell_length_b   6.766
_cell_length_c   5.884
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   269.330
_cell_formula_units_Z   2
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
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Nd  Nd2  1  0.327  0.827  0.500  1.0
  Nd  Nd3  1  0.827  0.673  0.500  1.0
  Nd  Nd4  1  0.173  0.327  0.500  1.0
  Nd  Nd5  1  0.673  0.173  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.000  1.0
  Cu  Cu7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.139  0.639  0.243  1.0
  O  O9  1  0.861  0.361  0.243  1.0
  O  O10  1  0.361  0.139  0.243  1.0
  O  O11  1  0.639  0.861  0.243  1.0
  O  O12  1  0.139  0.639  0.757  1.0
  O  O13  1  0.639  0.861  0.757  1.0
  O  O14  1  0.361  0.139  0.757  1.0
  O  O15  1  0.861  0.361  0.757  1.0
  O  O16  1  0.000  0.000  0.500  1.0
  O  O17  1  0.500  0.500  0.500  1.0
[/CIF]
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