The material described by Ba2NdAlO5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(5), and three equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(3), and three equivalent O(4) atoms. Nd(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form NdO6 octahedra that share corners with two equivalent Nd(1)O6 octahedra and corners with four equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. Al(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form AlO4 tetrahedra that share corners with four equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-65°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nd(1) atoms to form distorted face-sharing OBa4Nd2 octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Nd(1), and one Al(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), one Nd(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(1), three equivalent Ba(2), one Nd(1), and one Al(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), one Nd(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NdAlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.220
_cell_length_b   7.434
_cell_length_c   7.621
_cell_angle_alpha   62.231
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.792
_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  0.240  0.864  0.396  1.0
  Ba  Ba1  1  0.244  0.308  0.856  1.0
  Ba  Ba2  1  0.740  0.136  0.604  1.0
  Ba  Ba3  1  0.744  0.692  0.144  1.0
  Nd  Nd4  1  0.239  0.402  0.336  1.0
  Nd  Nd5  1  0.739  0.598  0.664  1.0
  Al  Al6  1  0.727  0.168  0.164  1.0
  Al  Al7  1  0.227  0.832  0.836  1.0
  O  O8  1  0.502  0.499  0.488  1.0
  O  O9  1  0.260  0.093  0.656  1.0
  O  O10  1  0.424  0.695  0.775  1.0
  O  O11  1  0.752  0.225  0.910  1.0
  O  O12  1  0.760  0.907  0.344  1.0
  O  O13  1  0.963  0.765  0.793  1.0
  O  O14  1  0.002  0.501  0.512  1.0
  O  O15  1  0.463  0.235  0.207  1.0
  O  O16  1  0.252  0.775  0.090  1.0
  O  O17  1  0.924  0.305  0.225  1.0
[/CIF]
.
The material described by Ba2NdAlO5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(5), and three equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(3), and three equivalent O(4) atoms. Nd(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form NdO6 octahedra that share corners with two equivalent Nd(1)O6 octahedra and corners with four equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. Al(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form AlO4 tetrahedra that share corners with four equivalent Nd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-65°. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Nd(1) atoms to form distorted face-sharing OBa4Nd2 octahedra. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Nd(1), and one Al(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), one Nd(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Ba(1), three equivalent Ba(2), one Nd(1), and one Al(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ba(2), two equivalent Ba(1), one Nd(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NdAlO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.220
_cell_length_b   7.434
_cell_length_c   7.621
_cell_angle_alpha   62.231
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   311.792
_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  0.240  0.864  0.396  1.0
  Ba  Ba1  1  0.244  0.308  0.856  1.0
  Ba  Ba2  1  0.740  0.136  0.604  1.0
  Ba  Ba3  1  0.744  0.692  0.144  1.0
  Nd  Nd4  1  0.239  0.402  0.336  1.0
  Nd  Nd5  1  0.739  0.598  0.664  1.0
  Al  Al6  1  0.727  0.168  0.164  1.0
  Al  Al7  1  0.227  0.832  0.836  1.0
  O  O8  1  0.502  0.499  0.488  1.0
  O  O9  1  0.260  0.093  0.656  1.0
  O  O10  1  0.424  0.695  0.775  1.0
  O  O11  1  0.752  0.225  0.910  1.0
  O  O12  1  0.760  0.907  0.344  1.0
  O  O13  1  0.963  0.765  0.793  1.0
  O  O14  1  0.002  0.501  0.512  1.0
  O  O15  1  0.463  0.235  0.207  1.0
  O  O16  1  0.252  0.775  0.090  1.0
  O  O17  1  0.924  0.305  0.225  1.0
[/CIF]
.