The material structure described by SmNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.287
_cell_length_b   5.450
_cell_length_c   7.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.980
_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
  Sm  Sm0  1  0.013  0.944  0.750  1.0
  Sm  Sm1  1  0.513  0.556  0.250  1.0
  Sm  Sm2  1  0.487  0.444  0.750  1.0
  Sm  Sm3  1  0.987  0.056  0.250  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.707  0.293  0.457  1.0
  O  O9  1  0.207  0.207  0.543  1.0
  O  O10  1  0.793  0.793  0.043  1.0
  O  O11  1  0.293  0.707  0.957  1.0
  O  O12  1  0.293  0.707  0.543  1.0
  O  O13  1  0.793  0.793  0.457  1.0
  O  O14  1  0.207  0.207  0.957  1.0
  O  O15  1  0.707  0.293  0.043  1.0
  O  O16  1  0.081  0.485  0.250  1.0
  O  O17  1  0.581  0.015  0.750  1.0
  O  O18  1  0.419  0.985  0.250  1.0
  O  O19  1  0.919  0.515  0.750  1.0
[/CIF]
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The material structure described by SmNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Sm(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.287
_cell_length_b   5.450
_cell_length_c   7.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   216.980
_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
  Sm  Sm0  1  0.013  0.944  0.750  1.0
  Sm  Sm1  1  0.513  0.556  0.250  1.0
  Sm  Sm2  1  0.487  0.444  0.750  1.0
  Sm  Sm3  1  0.987  0.056  0.250  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.500  0.500  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.707  0.293  0.457  1.0
  O  O9  1  0.207  0.207  0.543  1.0
  O  O10  1  0.793  0.793  0.043  1.0
  O  O11  1  0.293  0.707  0.957  1.0
  O  O12  1  0.293  0.707  0.543  1.0
  O  O13  1  0.793  0.793  0.457  1.0
  O  O14  1  0.207  0.207  0.957  1.0
  O  O15  1  0.707  0.293  0.043  1.0
  O  O16  1  0.081  0.485  0.250  1.0
  O  O17  1  0.581  0.015  0.750  1.0
  O  O18  1  0.419  0.985  0.250  1.0
  O  O19  1  0.919  0.515  0.750  1.0
[/CIF]
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