The material described by Ba4Re2NiO12 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, corners with three equivalent Re(2)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Ni(1)O6 octahedra, and faces with three equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. 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 three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Re(2)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Re(1)O6 octahedra, and faces with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. 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,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Re(1)O6 octahedra, faces with three equivalent Re(2)O6 octahedra, and faces with three equivalent Ni(1)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ni(1)O6 octahedra,  a faceface with one 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, and faces with three equivalent Re(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Re sites. In the first Re site, 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 Ni(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra,  a faceface with one Ba(4)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 are 7°. In the second Re site, Re(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ReO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and  a faceface with one Ni(1)O6 octahedra. Ni(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Ba(4)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, and  a faceface with one Re(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(4), two equivalent Ba(3), one Re(2), and one Ni(1) atom to form a mixture of distorted corner and face-sharing OBa4ReNi octahedra. The corner-sharing octahedral tilt angles range from 8-60°. 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(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), two equivalent Ba(1), and one Re(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Re(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Re2NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.846
_cell_length_b   5.846
_cell_length_c   10.110
_cell_angle_alpha   89.998
_cell_angle_beta   73.192
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   282.097
_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  0.571  0.285  0.144  1.0
  Ba  Ba1  1  0.425  0.712  0.863  1.0
  Ba  Ba2  1  0.248  0.124  0.628  1.0
  Ba  Ba3  1  0.743  0.871  0.386  1.0
  Re  Re4  1  0.997  0.999  0.004  1.0
  Re  Re5  1  0.012  0.506  0.481  1.0
  Ni  Ni6  1  0.819  0.409  0.772  1.0
  O  O7  1  0.773  0.612  0.616  1.0
  O  O8  1  0.224  0.612  0.616  1.0
  O  O9  1  0.773  0.161  0.616  1.0
  O  O10  1  0.234  0.381  0.385  1.0
  O  O11  1  0.762  0.381  0.385  1.0
  O  O12  1  0.234  0.853  0.385  1.0
  O  O13  1  0.079  0.811  0.110  1.0
  O  O14  1  0.622  0.811  0.110  1.0
  O  O15  1  0.079  0.268  0.110  1.0
  O  O16  1  0.923  0.196  0.880  1.0
  O  O17  1  0.393  0.197  0.880  1.0
  O  O18  1  0.923  0.727  0.880  1.0
[/CIF]
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The material described by Ba4Re2NiO12 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, corners with three equivalent Re(2)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Ni(1)O6 octahedra, and faces with three equivalent Re(1)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. 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 three equivalent Ba(4)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Re(2)O6 octahedra,  a faceface with one Ba(4)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Re(1)O6 octahedra, and faces with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. 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,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra,  a faceface with one Re(1)O6 octahedra, faces with three equivalent Re(2)O6 octahedra, and faces with three equivalent Ni(1)O6 octahedra. In the fourth Ba site, Ba(4) is bonded to three equivalent O(1), three equivalent O(3), and six equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with six equivalent Ba(4)O12 cuboctahedra, corners with three equivalent Ni(1)O6 octahedra,  a faceface with one 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, and faces with three equivalent Re(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Re sites. In the first Re site, 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 Ni(1)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra,  a faceface with one Ba(4)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 are 7°. In the second Re site, Re(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ReO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Ba(4)O12 cuboctahedra, and  a faceface with one Ni(1)O6 octahedra. Ni(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form NiO6 octahedra that share corners with three equivalent Ba(4)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, and  a faceface with one Re(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(4), two equivalent Ba(3), one Re(2), and one Ni(1) atom to form a mixture of distorted corner and face-sharing OBa4ReNi octahedra. The corner-sharing octahedral tilt angles range from 8-60°. 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(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(2), one Ba(4), two equivalent Ba(1), and one Re(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Re(1), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Re2NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.846
_cell_length_b   5.846
_cell_length_c   10.110
_cell_angle_alpha   89.998
_cell_angle_beta   73.192
_cell_angle_gamma   119.997
_symmetry_Int_Tables_number   1
_cell_volume   282.097
_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  0.571  0.285  0.144  1.0
  Ba  Ba1  1  0.425  0.712  0.863  1.0
  Ba  Ba2  1  0.248  0.124  0.628  1.0
  Ba  Ba3  1  0.743  0.871  0.386  1.0
  Re  Re4  1  0.997  0.999  0.004  1.0
  Re  Re5  1  0.012  0.506  0.481  1.0
  Ni  Ni6  1  0.819  0.409  0.772  1.0
  O  O7  1  0.773  0.612  0.616  1.0
  O  O8  1  0.224  0.612  0.616  1.0
  O  O9  1  0.773  0.161  0.616  1.0
  O  O10  1  0.234  0.381  0.385  1.0
  O  O11  1  0.762  0.381  0.385  1.0
  O  O12  1  0.234  0.853  0.385  1.0
  O  O13  1  0.079  0.811  0.110  1.0
  O  O14  1  0.622  0.811  0.110  1.0
  O  O15  1  0.079  0.268  0.110  1.0
  O  O16  1  0.923  0.196  0.880  1.0
  O  O17  1  0.393  0.197  0.880  1.0
  O  O18  1  0.923  0.727  0.880  1.0
[/CIF]
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