The compound described by Ba3LaWReZnO12 crystallizes in the trigonal R3m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) 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 three equivalent La(1)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra,  a faceface with one La(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one W(1)O6 octahedra, faces with three equivalent Re(1)O6 octahedra, and faces with three equivalent Zn(1)O6 octahedra. In the second Ba site, Ba(2) 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(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent La(1)O12 cuboctahedra,  a faceface with one Re(1)O6 octahedra, faces with three equivalent W(1)O6 octahedra, and faces with three equivalent Zn(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(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent W(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent La(1)O12 cuboctahedra,  a faceface with one Zn(1)O6 octahedra, and faces with three equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. La(1) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent La(1)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, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Zn(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. W(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form WO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Zn(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. Re(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ReO6 octahedra that share corners with three equivalent La(1)O12 cuboctahedra, corners with three equivalent Zn(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. Zn(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 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,  a faceface with one La(1)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 1-2°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), two equivalent Ba(2), one La(1), one W(1), and one Zn(1) atom to form distorted OBa3LaZnW octahedra that share corners with six equivalent O(1)Ba3LaZnW octahedra, corners with five equivalent O(2)Ba2La2W trigonal bipyramids, edges with two equivalent O(2)Ba2La2W trigonal bipyramids, faces with four equivalent O(1)Ba3LaZnW octahedra, and faces with two equivalent O(2)Ba2La2W trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-60°. In the second O site, O(2) is bonded to one Ba(2), one Ba(3), two equivalent La(1), and one W(1) atom to form distorted OBa2La2W trigonal bipyramids that share corners with five equivalent O(1)Ba3LaZnW octahedra, corners with six equivalent O(2)Ba2La2W trigonal bipyramids, edges with two equivalent O(1)Ba3LaZnW octahedra, edges with two equivalent O(2)Ba2La2W trigonal bipyramids, faces with two equivalent O(1)Ba3LaZnW octahedra, and faces with two equivalent O(2)Ba2La2W trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-61°. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), one La(1), and one Re(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Re(1), and one Zn(1) atom. is represented by the CIF card [CIF]
data_Ba3LaZnReWO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.829
_cell_length_b   9.829
_cell_length_c   9.829
_cell_angle_alpha   33.953
_cell_angle_beta   33.953
_cell_angle_gamma   33.953
_symmetry_Int_Tables_number   1
_cell_volume   263.999
_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  0.291  0.291  0.291  1.0
  Ba  Ba2  1  0.131  0.131  0.131  1.0
  La  La3  1  0.873  0.873  0.873  1.0
  Zn  Zn4  1  0.999  0.999  0.999  1.0
  Re  Re5  1  0.422  0.422  0.422  1.0
  W  W6  1  0.578  0.578  0.578  1.0
  O  O7  1  0.290  0.785  0.785  1.0
  O  O8  1  0.785  0.290  0.785  1.0
  O  O9  1  0.785  0.785  0.290  1.0
  O  O10  1  0.379  0.379  0.869  1.0
  O  O11  1  0.379  0.869  0.379  1.0
  O  O12  1  0.869  0.379  0.379  1.0
  O  O13  1  0.140  0.616  0.616  1.0
  O  O14  1  0.616  0.140  0.616  1.0
  O  O15  1  0.616  0.616  0.140  1.0
  O  O16  1  0.222  0.222  0.693  1.0
  O  O17  1  0.222  0.693  0.222  1.0
  O  O18  1  0.693  0.222  0.222  1.0
[/CIF]
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The compound described by Ba3LaWReZnO12 crystallizes in the trigonal R3m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) 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 three equivalent La(1)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra,  a faceface with one La(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one W(1)O6 octahedra, faces with three equivalent Re(1)O6 octahedra, and faces with three equivalent Zn(1)O6 octahedra. In the second Ba site, Ba(2) 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(3)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent La(1)O12 cuboctahedra,  a faceface with one Re(1)O6 octahedra, faces with three equivalent W(1)O6 octahedra, and faces with three equivalent Zn(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(3) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent W(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent La(1)O12 cuboctahedra,  a faceface with one Zn(1)O6 octahedra, and faces with three equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. La(1) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form LaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent La(1)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, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Zn(1)O6 octahedra, and faces with three equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles are 20°. W(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form WO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Zn(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, and faces with three equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. Re(1) is bonded to three equivalent O(3) and three equivalent O(4) atoms to form ReO6 octahedra that share corners with three equivalent La(1)O12 cuboctahedra, corners with three equivalent Zn(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with three equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. Zn(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 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,  a faceface with one La(1)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 1-2°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(1), two equivalent Ba(2), one La(1), one W(1), and one Zn(1) atom to form distorted OBa3LaZnW octahedra that share corners with six equivalent O(1)Ba3LaZnW octahedra, corners with five equivalent O(2)Ba2La2W trigonal bipyramids, edges with two equivalent O(2)Ba2La2W trigonal bipyramids, faces with four equivalent O(1)Ba3LaZnW octahedra, and faces with two equivalent O(2)Ba2La2W trigonal bipyramids. The corner-sharing octahedral tilt angles range from 5-60°. In the second O site, O(2) is bonded to one Ba(2), one Ba(3), two equivalent La(1), and one W(1) atom to form distorted OBa2La2W trigonal bipyramids that share corners with five equivalent O(1)Ba3LaZnW octahedra, corners with six equivalent O(2)Ba2La2W trigonal bipyramids, edges with two equivalent O(1)Ba3LaZnW octahedra, edges with two equivalent O(2)Ba2La2W trigonal bipyramids, faces with two equivalent O(1)Ba3LaZnW octahedra, and faces with two equivalent O(2)Ba2La2W trigonal bipyramids. The corner-sharing octahedral tilt angles range from 4-61°. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(3), one La(1), and one Re(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(2), one Ba(3), two equivalent Ba(1), one Re(1), and one Zn(1) atom. is represented by the CIF card [CIF]
data_Ba3LaZnReWO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.829
_cell_length_b   9.829
_cell_length_c   9.829
_cell_angle_alpha   33.953
_cell_angle_beta   33.953
_cell_angle_gamma   33.953
_symmetry_Int_Tables_number   1
_cell_volume   263.999
_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  0.291  0.291  0.291  1.0
  Ba  Ba2  1  0.131  0.131  0.131  1.0
  La  La3  1  0.873  0.873  0.873  1.0
  Zn  Zn4  1  0.999  0.999  0.999  1.0
  Re  Re5  1  0.422  0.422  0.422  1.0
  W  W6  1  0.578  0.578  0.578  1.0
  O  O7  1  0.290  0.785  0.785  1.0
  O  O8  1  0.785  0.290  0.785  1.0
  O  O9  1  0.785  0.785  0.290  1.0
  O  O10  1  0.379  0.379  0.869  1.0
  O  O11  1  0.379  0.869  0.379  1.0
  O  O12  1  0.869  0.379  0.379  1.0
  O  O13  1  0.140  0.616  0.616  1.0
  O  O14  1  0.616  0.140  0.616  1.0
  O  O15  1  0.616  0.616  0.140  1.0
  O  O16  1  0.222  0.222  0.693  1.0
  O  O17  1  0.222  0.693  0.222  1.0
  O  O18  1  0.693  0.222  0.222  1.0
[/CIF]
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