The material structure described by Ba6(NiO3)5 crystallizes in the trigonal R32 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to six equivalent O(3) atoms. In the second Ni site, Ni(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form face-sharing NiO6 octahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form face-sharing NiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ni(3) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ni(2), and one Ni(3) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. is represented by the CIF file [CIF]
data_Ba6(NiO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.162
_cell_length_b   7.162
_cell_length_c   7.162
_cell_angle_alpha   88.311
_cell_angle_beta   88.311
_cell_angle_gamma   88.311
_symmetry_Int_Tables_number   1
_cell_volume   366.933
_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  0.336  0.664  1.000  1.0
  Ba  Ba1  1  1.000  0.336  0.664  1.0
  Ba  Ba2  1  0.664  1.000  0.336  1.0
  Ba  Ba3  1  0.149  0.851  0.500  1.0
  Ba  Ba4  1  0.500  0.149  0.851  1.0
  Ba  Ba5  1  0.851  0.500  0.149  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.289  0.289  0.289  1.0
  Ni  Ni8  1  0.711  0.711  0.711  1.0
  Ni  Ni9  1  0.095  0.095  0.095  1.0
  Ni  Ni10  1  0.905  0.905  0.905  1.0
  O  O11  1  0.143  0.000  0.857  1.0
  O  O12  1  0.857  0.143  0.000  1.0
  O  O13  1  1.000  0.857  0.143  1.0
  O  O14  1  0.037  0.193  0.328  1.0
  O  O15  1  0.328  0.037  0.193  1.0
  O  O16  1  0.193  0.328  0.037  1.0
  O  O17  1  0.807  0.963  0.672  1.0
  O  O18  1  0.672  0.807  0.963  1.0
  O  O19  1  0.963  0.672  0.807  1.0
  O  O20  1  0.363  0.236  0.529  1.0
  O  O21  1  0.529  0.363  0.236  1.0
  O  O22  1  0.236  0.529  0.363  1.0
  O  O23  1  0.764  0.637  0.471  1.0
  O  O24  1  0.471  0.764  0.637  1.0
  O  O25  1  0.637  0.471  0.764  1.0
[/CIF]
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The material structure described by Ba6(NiO3)5 crystallizes in the trigonal R32 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 6-coordinate geometry to six equivalent O(3) atoms. In the second Ni site, Ni(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form face-sharing NiO6 octahedra. In the third Ni site, Ni(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form face-sharing NiO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Ni(3) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ni(2), and one Ni(3) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(2) atom. is represented by the CIF file [CIF]
data_Ba6(NiO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.162
_cell_length_b   7.162
_cell_length_c   7.162
_cell_angle_alpha   88.311
_cell_angle_beta   88.311
_cell_angle_gamma   88.311
_symmetry_Int_Tables_number   1
_cell_volume   366.933
_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  0.336  0.664  1.000  1.0
  Ba  Ba1  1  1.000  0.336  0.664  1.0
  Ba  Ba2  1  0.664  1.000  0.336  1.0
  Ba  Ba3  1  0.149  0.851  0.500  1.0
  Ba  Ba4  1  0.500  0.149  0.851  1.0
  Ba  Ba5  1  0.851  0.500  0.149  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  0.289  0.289  0.289  1.0
  Ni  Ni8  1  0.711  0.711  0.711  1.0
  Ni  Ni9  1  0.095  0.095  0.095  1.0
  Ni  Ni10  1  0.905  0.905  0.905  1.0
  O  O11  1  0.143  0.000  0.857  1.0
  O  O12  1  0.857  0.143  0.000  1.0
  O  O13  1  1.000  0.857  0.143  1.0
  O  O14  1  0.037  0.193  0.328  1.0
  O  O15  1  0.328  0.037  0.193  1.0
  O  O16  1  0.193  0.328  0.037  1.0
  O  O17  1  0.807  0.963  0.672  1.0
  O  O18  1  0.672  0.807  0.963  1.0
  O  O19  1  0.963  0.672  0.807  1.0
  O  O20  1  0.363  0.236  0.529  1.0
  O  O21  1  0.529  0.363  0.236  1.0
  O  O22  1  0.236  0.529  0.363  1.0
  O  O23  1  0.764  0.637  0.471  1.0
  O  O24  1  0.471  0.764  0.637  1.0
  O  O25  1  0.637  0.471  0.764  1.0
[/CIF]
.