The crystal structure described by NdGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ga(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Ga(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ga(1) atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. is represented by the CIF card [CIF]
data_NdGaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.471
_cell_length_b   5.616
_cell_length_c   7.802
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.712
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.987  0.448  0.750  1.0
  Nd  Nd1  1  0.013  0.552  0.250  1.0
  Nd  Nd2  1  0.513  0.948  0.750  1.0
  Nd  Nd3  1  0.487  0.052  0.250  1.0
  Ga  Ga4  1  0.500  0.500  0.500  1.0
  Ga  Ga5  1  0.500  0.500  0.000  1.0
  Ga  Ga6  1  0.000  0.000  0.500  1.0
  Ga  Ga7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.708  0.207  0.953  1.0
  O  O9  1  0.292  0.793  0.453  1.0
  O  O10  1  0.792  0.707  0.953  1.0
  O  O11  1  0.208  0.293  0.453  1.0
  O  O12  1  0.708  0.207  0.547  1.0
  O  O13  1  0.292  0.793  0.047  1.0
  O  O14  1  0.792  0.707  0.547  1.0
  O  O15  1  0.208  0.293  0.047  1.0
  O  O16  1  0.913  0.977  0.250  1.0
  O  O17  1  0.087  0.023  0.750  1.0
  O  O18  1  0.587  0.477  0.250  1.0
  O  O19  1  0.413  0.523  0.750  1.0
[/CIF]
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The crystal structure described by NdGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ga(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Ga(1) atoms. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ga(1) atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. is represented by the CIF card [CIF]
data_NdGaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.471
_cell_length_b   5.616
_cell_length_c   7.802
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.712
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.987  0.448  0.750  1.0
  Nd  Nd1  1  0.013  0.552  0.250  1.0
  Nd  Nd2  1  0.513  0.948  0.750  1.0
  Nd  Nd3  1  0.487  0.052  0.250  1.0
  Ga  Ga4  1  0.500  0.500  0.500  1.0
  Ga  Ga5  1  0.500  0.500  0.000  1.0
  Ga  Ga6  1  0.000  0.000  0.500  1.0
  Ga  Ga7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.708  0.207  0.953  1.0
  O  O9  1  0.292  0.793  0.453  1.0
  O  O10  1  0.792  0.707  0.953  1.0
  O  O11  1  0.208  0.293  0.453  1.0
  O  O12  1  0.708  0.207  0.547  1.0
  O  O13  1  0.292  0.793  0.047  1.0
  O  O14  1  0.792  0.707  0.547  1.0
  O  O15  1  0.208  0.293  0.047  1.0
  O  O16  1  0.913  0.977  0.250  1.0
  O  O17  1  0.087  0.023  0.750  1.0
  O  O18  1  0.587  0.477  0.250  1.0
  O  O19  1  0.413  0.523  0.750  1.0
[/CIF]
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