The material structure described by Sc6ReO12 crystallizes in the triclinic P-1 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms. Re(1) is bonded in a 6-coordinate geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), and one Sc(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(2), and two equivalent Sc(3) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), and one Sc(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sc(1), one Sc(3), and one Re(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sc(2), two equivalent Sc(3), and one Re(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Sc(1), one Sc(2), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc6ReO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.394
_cell_length_b   7.628
_cell_length_c   7.628
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.844
_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  0.608  0.856  0.185  1.0
  Sc  Sc1  1  0.144  0.671  0.279  1.0
  Sc  Sc2  1  0.329  0.392  0.536  1.0
  Sc  Sc3  1  0.392  0.144  0.815  1.0
  Sc  Sc4  1  0.856  0.329  0.721  1.0
  Sc  Sc5  1  0.671  0.608  0.464  1.0
  Re  Re6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.822  0.587  0.169  1.0
  O  O8  1  0.413  0.418  0.240  1.0
  O  O9  1  0.582  0.178  0.591  1.0
  O  O10  1  0.178  0.413  0.831  1.0
  O  O11  1  0.587  0.582  0.760  1.0
  O  O12  1  0.418  0.822  0.409  1.0
  O  O13  1  0.304  0.045  0.143  1.0
  O  O14  1  0.902  0.304  0.349  1.0
  O  O15  1  0.045  0.098  0.794  1.0
  O  O16  1  0.696  0.955  0.857  1.0
  O  O17  1  0.098  0.696  0.651  1.0
  O  O18  1  0.955  0.902  0.206  1.0
[/CIF]
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The material structure described by Sc6ReO12 crystallizes in the triclinic P-1 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the second Sc site, Sc(2) is bonded in a 2-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. In the third Sc site, Sc(3) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), two equivalent O(2), and two equivalent O(5) atoms. Re(1) is bonded in a 6-coordinate geometry to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), and one Sc(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(2), and two equivalent Sc(3) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), and one Sc(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Sc(1), one Sc(3), and one Re(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Sc(2), two equivalent Sc(3), and one Re(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Sc(1), one Sc(2), and one Re(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc6ReO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.394
_cell_length_b   7.628
_cell_length_c   7.628
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.844
_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  0.608  0.856  0.185  1.0
  Sc  Sc1  1  0.144  0.671  0.279  1.0
  Sc  Sc2  1  0.329  0.392  0.536  1.0
  Sc  Sc3  1  0.392  0.144  0.815  1.0
  Sc  Sc4  1  0.856  0.329  0.721  1.0
  Sc  Sc5  1  0.671  0.608  0.464  1.0
  Re  Re6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.822  0.587  0.169  1.0
  O  O8  1  0.413  0.418  0.240  1.0
  O  O9  1  0.582  0.178  0.591  1.0
  O  O10  1  0.178  0.413  0.831  1.0
  O  O11  1  0.587  0.582  0.760  1.0
  O  O12  1  0.418  0.822  0.409  1.0
  O  O13  1  0.304  0.045  0.143  1.0
  O  O14  1  0.902  0.304  0.349  1.0
  O  O15  1  0.045  0.098  0.794  1.0
  O  O16  1  0.696  0.955  0.857  1.0
  O  O17  1  0.098  0.696  0.651  1.0
  O  O18  1  0.955  0.902  0.206  1.0
[/CIF]
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