The material described by Ba4ScWReO12 crystallizes in the trigonal R3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one W(1)O6 octahedra, faces with three equivalent Sc(1)O6 octahedra, and faces with three equivalent Re(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Re(1)O6 octahedra, faces with three equivalent Sc(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Re(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Sc(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms. Sc(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ScO6 octahedra that share corners with three equivalent W(1)O6 octahedra, corners with three equivalent Re(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-5°. W(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form WO6 octahedra that share corners with three equivalent Sc(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. Re(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form ReO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Sc(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), two equivalent Ba(3), and one W(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(4), and one Re(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Sc(1), and one Re(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Sc(1), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4ScReWO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.030
_cell_length_b   10.030
_cell_length_c   10.030
_cell_angle_alpha   33.890
_cell_angle_beta   33.890
_cell_angle_gamma   33.890
_symmetry_Int_Tables_number   1
_cell_volume   279.584
_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
  Ba  Ba0  1  0.708  0.708  0.708  1.0
  Ba  Ba1  1  0.289  0.289  0.289  1.0
  Ba  Ba2  1  0.869  0.869  0.869  1.0
  Ba  Ba3  1  0.135  0.135  0.135  1.0
  Sc  Sc4  1  0.998  0.998  0.998  1.0
  Re  Re5  1  0.420  0.420  0.420  1.0
  W  W6  1  0.579  0.579  0.579  1.0
  O  O7  1  0.386  0.386  0.865  1.0
  O  O8  1  0.865  0.386  0.386  1.0
  O  O9  1  0.386  0.865  0.386  1.0
  O  O10  1  0.608  0.608  0.144  1.0
  O  O11  1  0.144  0.608  0.608  1.0
  O  O12  1  0.608  0.144  0.608  1.0
  O  O13  1  0.220  0.220  0.691  1.0
  O  O14  1  0.691  0.220  0.220  1.0
  O  O15  1  0.220  0.691  0.220  1.0
  O  O16  1  0.785  0.785  0.303  1.0
  O  O17  1  0.303  0.785  0.785  1.0
  O  O18  1  0.785  0.303  0.785  1.0
[/CIF]
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The material described by Ba4ScWReO12 crystallizes in the trigonal R3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one W(1)O6 octahedra, faces with three equivalent Sc(1)O6 octahedra, and faces with three equivalent Re(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Re(1)O6 octahedra, faces with three equivalent Sc(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to three equivalent O(2), three equivalent O(4), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Re(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra,  a faceface with one Sc(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the fourth Ba site, Ba(4) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms. Sc(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ScO6 octahedra that share corners with three equivalent W(1)O6 octahedra, corners with three equivalent Re(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 1-5°. W(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form WO6 octahedra that share corners with three equivalent Sc(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. Re(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form ReO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Sc(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, and faces with three equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), two equivalent Ba(3), and one W(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ba(1), one Ba(3), two equivalent Ba(4), and one Re(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(2), one Ba(4), two equivalent Ba(1), one Sc(1), and one Re(1) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Sc(1), and one W(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4ScReWO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.030
_cell_length_b   10.030
_cell_length_c   10.030
_cell_angle_alpha   33.890
_cell_angle_beta   33.890
_cell_angle_gamma   33.890
_symmetry_Int_Tables_number   1
_cell_volume   279.584
_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
  Ba  Ba0  1  0.708  0.708  0.708  1.0
  Ba  Ba1  1  0.289  0.289  0.289  1.0
  Ba  Ba2  1  0.869  0.869  0.869  1.0
  Ba  Ba3  1  0.135  0.135  0.135  1.0
  Sc  Sc4  1  0.998  0.998  0.998  1.0
  Re  Re5  1  0.420  0.420  0.420  1.0
  W  W6  1  0.579  0.579  0.579  1.0
  O  O7  1  0.386  0.386  0.865  1.0
  O  O8  1  0.865  0.386  0.386  1.0
  O  O9  1  0.386  0.865  0.386  1.0
  O  O10  1  0.608  0.608  0.144  1.0
  O  O11  1  0.144  0.608  0.608  1.0
  O  O12  1  0.608  0.144  0.608  1.0
  O  O13  1  0.220  0.220  0.691  1.0
  O  O14  1  0.691  0.220  0.220  1.0
  O  O15  1  0.220  0.691  0.220  1.0
  O  O16  1  0.785  0.785  0.303  1.0
  O  O17  1  0.303  0.785  0.785  1.0
  O  O18  1  0.785  0.303  0.785  1.0
[/CIF]
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