The crystal structure described by ScInO6 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with four equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. In(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form InO6 octahedra that share corners with two equivalent In(1)O6 octahedra and corners with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-71°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Sc(1) and one O(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent In(1) and one O(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Sc(1), one In(1), and one O(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Sc(1), one In(1), and one O(4) atom. is represented by the CIF card [CIF]
data_ScInO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.247
_cell_length_b   6.247
_cell_length_c   7.285
_cell_angle_alpha   55.556
_cell_angle_beta   55.556
_cell_angle_gamma   71.080
_symmetry_Int_Tables_number   1
_cell_volume   193.346
_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
  Sc  Sc0  1  0.000  0.500  0.000  1.0
  Sc  Sc1  1  0.500  0.000  0.000  1.0
  In  In2  1  0.500  0.000  0.500  1.0
  In  In3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.692  0.692  0.201  1.0
  O  O5  1  0.308  0.308  0.799  1.0
  O  O6  1  0.666  0.666  0.426  1.0
  O  O7  1  0.334  0.334  0.574  1.0
  O  O8  1  0.909  0.111  0.308  1.0
  O  O9  1  0.091  0.889  0.692  1.0
  O  O10  1  0.111  0.909  0.308  1.0
  O  O11  1  0.889  0.091  0.692  1.0
  O  O12  1  0.418  0.782  0.905  1.0
  O  O13  1  0.582  0.218  0.095  1.0
  O  O14  1  0.218  0.582  0.095  1.0
  O  O15  1  0.782  0.418  0.905  1.0
[/CIF]
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The crystal structure described by ScInO6 crystallizes in the monoclinic C2/m space group. Sc(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with two equivalent Sc(1)O6 octahedra and corners with four equivalent In(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-67°. In(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form InO6 octahedra that share corners with two equivalent In(1)O6 octahedra and corners with four equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 66-71°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to two equivalent Sc(1) and one O(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent In(1) and one O(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Sc(1), one In(1), and one O(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Sc(1), one In(1), and one O(4) atom. is represented by the CIF card [CIF]
data_ScInO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.247
_cell_length_b   6.247
_cell_length_c   7.285
_cell_angle_alpha   55.556
_cell_angle_beta   55.556
_cell_angle_gamma   71.080
_symmetry_Int_Tables_number   1
_cell_volume   193.346
_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
  Sc  Sc0  1  0.000  0.500  0.000  1.0
  Sc  Sc1  1  0.500  0.000  0.000  1.0
  In  In2  1  0.500  0.000  0.500  1.0
  In  In3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.692  0.692  0.201  1.0
  O  O5  1  0.308  0.308  0.799  1.0
  O  O6  1  0.666  0.666  0.426  1.0
  O  O7  1  0.334  0.334  0.574  1.0
  O  O8  1  0.909  0.111  0.308  1.0
  O  O9  1  0.091  0.889  0.692  1.0
  O  O10  1  0.111  0.909  0.308  1.0
  O  O11  1  0.889  0.091  0.692  1.0
  O  O12  1  0.418  0.782  0.905  1.0
  O  O13  1  0.582  0.218  0.095  1.0
  O  O14  1  0.218  0.582  0.095  1.0
  O  O15  1  0.782  0.418  0.905  1.0
[/CIF]
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