The compound described by Sr3ScNiO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Sc(1) is bonded to six equivalent O(1) atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share faces with two equivalent Sc(1)O6 pentagonal pyramids. O(1) is bonded to four equivalent Sr(1), one Sc(1), and one Ni(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4ScNi octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_Sr3ScNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.712
_cell_length_b   6.712
_cell_length_c   6.712
_cell_angle_alpha   93.235
_cell_angle_beta   93.235
_cell_angle_gamma   93.235
_symmetry_Int_Tables_number   1
_cell_volume   300.917
_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
  Sr  Sr0  1  0.379  0.121  0.750  1.0
  Sr  Sr1  1  0.750  0.379  0.121  1.0
  Sr  Sr2  1  0.250  0.621  0.879  1.0
  Sr  Sr3  1  0.621  0.879  0.250  1.0
  Sr  Sr4  1  0.121  0.750  0.379  1.0
  Sr  Sr5  1  0.879  0.250  0.621  1.0
  Sc  Sc6  1  0.750  0.750  0.750  1.0
  Sc  Sc7  1  0.250  0.250  0.250  1.0
  Ni  Ni8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.790  0.595  0.467  1.0
  O  O11  1  0.595  0.467  0.790  1.0
  O  O12  1  0.467  0.790  0.595  1.0
  O  O13  1  0.033  0.905  0.710  1.0
  O  O14  1  0.905  0.710  0.033  1.0
  O  O15  1  0.710  0.033  0.905  1.0
  O  O16  1  0.210  0.405  0.533  1.0
  O  O17  1  0.405  0.533  0.210  1.0
  O  O18  1  0.533  0.210  0.405  1.0
  O  O19  1  0.967  0.095  0.290  1.0
  O  O20  1  0.290  0.967  0.095  1.0
  O  O21  1  0.095  0.290  0.967  1.0
[/CIF]
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The compound described by Sr3ScNiO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Sc(1) is bonded to six equivalent O(1) atoms to form distorted ScO6 pentagonal pyramids that share faces with two equivalent Ni(1)O6 octahedra. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share faces with two equivalent Sc(1)O6 pentagonal pyramids. O(1) is bonded to four equivalent Sr(1), one Sc(1), and one Ni(1) atom to form a mixture of distorted face, corner, and edge-sharing OSr4ScNi octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_Sr3ScNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.712
_cell_length_b   6.712
_cell_length_c   6.712
_cell_angle_alpha   93.235
_cell_angle_beta   93.235
_cell_angle_gamma   93.235
_symmetry_Int_Tables_number   1
_cell_volume   300.917
_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
  Sr  Sr0  1  0.379  0.121  0.750  1.0
  Sr  Sr1  1  0.750  0.379  0.121  1.0
  Sr  Sr2  1  0.250  0.621  0.879  1.0
  Sr  Sr3  1  0.621  0.879  0.250  1.0
  Sr  Sr4  1  0.121  0.750  0.379  1.0
  Sr  Sr5  1  0.879  0.250  0.621  1.0
  Sc  Sc6  1  0.750  0.750  0.750  1.0
  Sc  Sc7  1  0.250  0.250  0.250  1.0
  Ni  Ni8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.790  0.595  0.467  1.0
  O  O11  1  0.595  0.467  0.790  1.0
  O  O12  1  0.467  0.790  0.595  1.0
  O  O13  1  0.033  0.905  0.710  1.0
  O  O14  1  0.905  0.710  0.033  1.0
  O  O15  1  0.710  0.033  0.905  1.0
  O  O16  1  0.210  0.405  0.533  1.0
  O  O17  1  0.405  0.533  0.210  1.0
  O  O18  1  0.533  0.210  0.405  1.0
  O  O19  1  0.967  0.095  0.290  1.0
  O  O20  1  0.290  0.967  0.095  1.0
  O  O21  1  0.095  0.290  0.967  1.0
[/CIF]
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