The compound described by Nd2BaZnO5 crystallizes in the tetragonal I4/mcm 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. Zn(1) is bonded in a 4-coordinate 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 Zn(1) atom to form distorted OBa2Nd3Zn octahedra that share corners with four equivalent O(2)Ba2Nd4 octahedra, corners with ten equivalent O(1)Ba2Nd3Zn octahedra, edges with eight equivalent O(1)Ba2Nd3Zn octahedra, faces with two equivalent O(1)Ba2Nd3Zn octahedra, and faces with two equivalent O(2)Ba2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 32-62°. 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)Ba2Nd3Zn octahedra, and faces with eight equivalent O(1)Ba2Nd3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNd2ZnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.585
_cell_length_b   7.585
_cell_length_c   7.585
_cell_angle_alpha   126.550
_cell_angle_beta   126.550
_cell_angle_gamma   78.987
_symmetry_Int_Tables_number   1
_cell_volume   272.436
_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  0.250  0.250  0.000  1.0
  Ba  Ba1  1  0.750  0.750  0.000  1.0
  Nd  Nd2  1  0.326  0.174  0.500  1.0
  Nd  Nd3  1  0.174  0.674  0.848  1.0
  Nd  Nd4  1  0.826  0.326  0.152  1.0
  Nd  Nd5  1  0.674  0.826  0.500  1.0
  Zn  Zn6  1  0.750  0.250  0.500  1.0
  Zn  Zn7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.775  0.275  0.789  1.0
  O  O9  1  0.514  0.014  0.789  1.0
  O  O10  1  0.225  0.725  0.211  1.0
  O  O11  1  0.725  0.514  0.500  1.0
  O  O12  1  0.014  0.225  0.500  1.0
  O  O13  1  0.275  0.486  0.500  1.0
  O  O14  1  0.986  0.775  0.500  1.0
  O  O15  1  0.486  0.986  0.211  1.0
  O  O16  1  0.500  0.500  0.000  1.0
  O  O17  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Nd2BaZnO5 crystallizes in the tetragonal I4/mcm 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. Zn(1) is bonded in a 4-coordinate 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 Zn(1) atom to form distorted OBa2Nd3Zn octahedra that share corners with four equivalent O(2)Ba2Nd4 octahedra, corners with ten equivalent O(1)Ba2Nd3Zn octahedra, edges with eight equivalent O(1)Ba2Nd3Zn octahedra, faces with two equivalent O(1)Ba2Nd3Zn octahedra, and faces with two equivalent O(2)Ba2Nd4 octahedra. The corner-sharing octahedral tilt angles range from 32-62°. 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)Ba2Nd3Zn octahedra, and faces with eight equivalent O(1)Ba2Nd3Zn octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNd2ZnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.585
_cell_length_b   7.585
_cell_length_c   7.585
_cell_angle_alpha   126.550
_cell_angle_beta   126.550
_cell_angle_gamma   78.987
_symmetry_Int_Tables_number   1
_cell_volume   272.436
_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  0.250  0.250  0.000  1.0
  Ba  Ba1  1  0.750  0.750  0.000  1.0
  Nd  Nd2  1  0.326  0.174  0.500  1.0
  Nd  Nd3  1  0.174  0.674  0.848  1.0
  Nd  Nd4  1  0.826  0.326  0.152  1.0
  Nd  Nd5  1  0.674  0.826  0.500  1.0
  Zn  Zn6  1  0.750  0.250  0.500  1.0
  Zn  Zn7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.775  0.275  0.789  1.0
  O  O9  1  0.514  0.014  0.789  1.0
  O  O10  1  0.225  0.725  0.211  1.0
  O  O11  1  0.725  0.514  0.500  1.0
  O  O12  1  0.014  0.225  0.500  1.0
  O  O13  1  0.275  0.486  0.500  1.0
  O  O14  1  0.986  0.775  0.500  1.0
  O  O15  1  0.486  0.986  0.211  1.0
  O  O16  1  0.500  0.500  0.000  1.0
  O  O17  1  0.000  0.000  0.000  1.0
[/CIF]
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