The material described by SmCuO3 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(1) and six equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 34-38°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.280
_cell_length_b   6.291
_cell_length_c   7.098
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.781
_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  0.974  0.102  0.250  1.0
  Sm  Sm1  1  0.474  0.398  0.750  1.0
  Sm  Sm2  1  0.526  0.602  0.250  1.0
  Sm  Sm3  1  0.026  0.898  0.750  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.608  0.034  0.750  1.0
  O  O9  1  0.214  0.159  0.546  1.0
  O  O10  1  0.214  0.159  0.954  1.0
  O  O11  1  0.714  0.341  0.454  1.0
  O  O12  1  0.714  0.341  0.046  1.0
  O  O13  1  0.108  0.466  0.250  1.0
  O  O14  1  0.892  0.534  0.750  1.0
  O  O15  1  0.286  0.659  0.954  1.0
  O  O16  1  0.286  0.659  0.546  1.0
  O  O17  1  0.786  0.841  0.046  1.0
  O  O18  1  0.786  0.841  0.454  1.0
  O  O19  1  0.392  0.966  0.250  1.0
[/CIF]
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The material described by SmCuO3 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(1) and six equivalent O(2) atoms. Cu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles range from 34-38°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Sm(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Sm(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_SmCuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.280
_cell_length_b   6.291
_cell_length_c   7.098
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.781
_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  0.974  0.102  0.250  1.0
  Sm  Sm1  1  0.474  0.398  0.750  1.0
  Sm  Sm2  1  0.526  0.602  0.250  1.0
  Sm  Sm3  1  0.026  0.898  0.750  1.0
  Cu  Cu4  1  0.500  0.000  0.000  1.0
  Cu  Cu5  1  0.500  0.000  0.500  1.0
  Cu  Cu6  1  0.000  0.500  0.000  1.0
  Cu  Cu7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.608  0.034  0.750  1.0
  O  O9  1  0.214  0.159  0.546  1.0
  O  O10  1  0.214  0.159  0.954  1.0
  O  O11  1  0.714  0.341  0.454  1.0
  O  O12  1  0.714  0.341  0.046  1.0
  O  O13  1  0.108  0.466  0.250  1.0
  O  O14  1  0.892  0.534  0.750  1.0
  O  O15  1  0.286  0.659  0.954  1.0
  O  O16  1  0.286  0.659  0.546  1.0
  O  O17  1  0.786  0.841  0.046  1.0
  O  O18  1  0.786  0.841  0.454  1.0
  O  O19  1  0.392  0.966  0.250  1.0
[/CIF]
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