The crystal structure described by Sc6ReO12 crystallizes in the trigonal R-3 space group. Sc(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Re(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and one Re(1) atom. In the second O site, O(1) is bonded to four equivalent Sc(1) atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. is represented by the CIF card [CIF]
data_Sc6ReO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.137
_cell_length_b   6.137
_cell_length_c   6.137
_cell_angle_alpha   99.147
_cell_angle_beta   99.147
_cell_angle_gamma   99.147
_symmetry_Int_Tables_number   1
_cell_volume   221.194
_cell_formula_units_Z   1
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  0.856  0.392  0.671  1.0
  Sc  Sc1  1  0.671  0.856  0.392  1.0
  Sc  Sc2  1  0.392  0.671  0.856  1.0
  Sc  Sc3  1  0.144  0.608  0.329  1.0
  Sc  Sc4  1  0.329  0.144  0.608  1.0
  Sc  Sc5  1  0.608  0.329  0.144  1.0
  Re  Re6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.587  0.178  0.418  1.0
  O  O8  1  0.418  0.587  0.178  1.0
  O  O9  1  0.178  0.418  0.587  1.0
  O  O10  1  0.413  0.822  0.582  1.0
  O  O11  1  0.582  0.413  0.822  1.0
  O  O12  1  0.822  0.582  0.413  1.0
  O  O13  1  0.045  0.696  0.902  1.0
  O  O14  1  0.304  0.098  0.955  1.0
  O  O15  1  0.098  0.955  0.304  1.0
  O  O16  1  0.955  0.304  0.098  1.0
  O  O17  1  0.696  0.902  0.045  1.0
  O  O18  1  0.902  0.045  0.696  1.0
[/CIF]
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The crystal structure described by Sc6ReO12 crystallizes in the trigonal R-3 space group. Sc(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. Re(1) is bonded in an octahedral geometry to six equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Sc(1) and one Re(1) atom. In the second O site, O(1) is bonded to four equivalent Sc(1) atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. is represented by the CIF card [CIF]
data_Sc6ReO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.137
_cell_length_b   6.137
_cell_length_c   6.137
_cell_angle_alpha   99.147
_cell_angle_beta   99.147
_cell_angle_gamma   99.147
_symmetry_Int_Tables_number   1
_cell_volume   221.194
_cell_formula_units_Z   1
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  0.856  0.392  0.671  1.0
  Sc  Sc1  1  0.671  0.856  0.392  1.0
  Sc  Sc2  1  0.392  0.671  0.856  1.0
  Sc  Sc3  1  0.144  0.608  0.329  1.0
  Sc  Sc4  1  0.329  0.144  0.608  1.0
  Sc  Sc5  1  0.608  0.329  0.144  1.0
  Re  Re6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.587  0.178  0.418  1.0
  O  O8  1  0.418  0.587  0.178  1.0
  O  O9  1  0.178  0.418  0.587  1.0
  O  O10  1  0.413  0.822  0.582  1.0
  O  O11  1  0.582  0.413  0.822  1.0
  O  O12  1  0.822  0.582  0.413  1.0
  O  O13  1  0.045  0.696  0.902  1.0
  O  O14  1  0.304  0.098  0.955  1.0
  O  O15  1  0.098  0.955  0.304  1.0
  O  O16  1  0.955  0.304  0.098  1.0
  O  O17  1  0.696  0.902  0.045  1.0
  O  O18  1  0.902  0.045  0.696  1.0
[/CIF]
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