The structure described by Sr3NiInO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share faces with two equivalent In(1)O6 pentagonal pyramids. In(1) is bonded to six equivalent O(1) atoms to form distorted InO6 pentagonal pyramids that share faces with two equivalent Ni(1)O6 octahedra. O(1) is bonded to four equivalent Sr(1), one Ni(1), and one In(1) atom to form a mixture of distorted edge, face, and corner-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_Sr3InNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.770
_cell_length_b   6.772
_cell_length_c   6.772
_cell_angle_alpha   92.132
_cell_angle_beta   92.139
_cell_angle_gamma   92.138
_symmetry_Int_Tables_number   1
_cell_volume   309.785
_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  0.621  0.879  0.250  1.0
  Sr  Sr1  1  0.879  0.250  0.621  1.0
  Sr  Sr2  1  0.250  0.621  0.879  1.0
  Sr  Sr3  1  0.121  0.750  0.379  1.0
  Sr  Sr4  1  0.750  0.379  0.121  1.0
  Sr  Sr5  1  0.379  0.121  0.750  1.0
  In  In6  1  0.250  0.250  0.250  1.0
  In  In7  1  0.750  0.750  0.750  1.0
  Ni  Ni8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  1.000  0.000  1.000  1.0
  O  O10  1  0.540  0.211  0.411  1.0
  O  O11  1  0.212  0.411  0.540  1.0
  O  O12  1  0.411  0.540  0.212  1.0
  O  O13  1  0.040  0.911  0.711  1.0
  O  O14  1  0.911  0.712  0.040  1.0
  O  O15  1  0.712  0.040  0.911  1.0
  O  O16  1  0.460  0.789  0.589  1.0
  O  O17  1  0.788  0.589  0.460  1.0
  O  O18  1  0.589  0.460  0.788  1.0
  O  O19  1  0.960  0.089  0.289  1.0
  O  O20  1  0.089  0.288  0.960  1.0
  O  O21  1  0.288  0.960  0.089  1.0
[/CIF]
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The structure described by Sr3NiInO6 crystallizes in the trigonal R-3c space group. Sr(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share faces with two equivalent In(1)O6 pentagonal pyramids. In(1) is bonded to six equivalent O(1) atoms to form distorted InO6 pentagonal pyramids that share faces with two equivalent Ni(1)O6 octahedra. O(1) is bonded to four equivalent Sr(1), one Ni(1), and one In(1) atom to form a mixture of distorted edge, face, and corner-sharing OSr4InNi octahedra. The corner-sharing octahedral tilt angles range from 0-65°. is represented by the CIF file [CIF]
data_Sr3InNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.770
_cell_length_b   6.772
_cell_length_c   6.772
_cell_angle_alpha   92.132
_cell_angle_beta   92.139
_cell_angle_gamma   92.138
_symmetry_Int_Tables_number   1
_cell_volume   309.785
_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  0.621  0.879  0.250  1.0
  Sr  Sr1  1  0.879  0.250  0.621  1.0
  Sr  Sr2  1  0.250  0.621  0.879  1.0
  Sr  Sr3  1  0.121  0.750  0.379  1.0
  Sr  Sr4  1  0.750  0.379  0.121  1.0
  Sr  Sr5  1  0.379  0.121  0.750  1.0
  In  In6  1  0.250  0.250  0.250  1.0
  In  In7  1  0.750  0.750  0.750  1.0
  Ni  Ni8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  1.000  0.000  1.000  1.0
  O  O10  1  0.540  0.211  0.411  1.0
  O  O11  1  0.212  0.411  0.540  1.0
  O  O12  1  0.411  0.540  0.212  1.0
  O  O13  1  0.040  0.911  0.711  1.0
  O  O14  1  0.911  0.712  0.040  1.0
  O  O15  1  0.712  0.040  0.911  1.0
  O  O16  1  0.460  0.789  0.589  1.0
  O  O17  1  0.788  0.589  0.460  1.0
  O  O18  1  0.589  0.460  0.788  1.0
  O  O19  1  0.960  0.089  0.289  1.0
  O  O20  1  0.089  0.288  0.960  1.0
  O  O21  1  0.288  0.960  0.089  1.0
[/CIF]
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