The material structure described by BaNi4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Ni(2)O4 tetrahedra, and edges with nine equivalent Ni(1)O4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. In the second Ni site, Ni(2) is bonded to one O(2) and three equivalent O(1) atoms to form NiO4 tetrahedra that share corners with six equivalent Ni(1)O4 tetrahedra and edges with three equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Ni(2) and three equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Ba(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_BaNi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.237
_cell_length_b   6.237
_cell_length_c   10.269
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   345.974
_cell_formula_units_Z   2
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  0.667  0.333  0.505  1.0
  Ba  Ba1  1  0.333  0.667  0.005  1.0
  Ni  Ni2  1  0.828  0.172  0.189  1.0
  Ni  Ni3  1  0.657  0.828  0.689  1.0
  Ni  Ni4  1  0.172  0.343  0.689  1.0
  Ni  Ni5  1  0.828  0.657  0.189  1.0
  Ni  Ni6  1  0.343  0.172  0.189  1.0
  Ni  Ni7  1  0.172  0.828  0.689  1.0
  Ni  Ni8  1  0.000  0.000  0.448  1.0
  Ni  Ni9  1  0.000  0.000  0.948  1.0
  O  O10  1  0.842  0.158  0.011  1.0
  O  O11  1  0.684  0.842  0.511  1.0
  O  O12  1  0.158  0.316  0.511  1.0
  O  O13  1  0.842  0.684  0.011  1.0
  O  O14  1  0.316  0.158  0.011  1.0
  O  O15  1  0.158  0.842  0.511  1.0
  O  O16  1  0.000  0.000  0.758  1.0
  O  O17  1  0.000  0.000  0.258  1.0
  O  O18  1  0.507  0.493  0.247  1.0
  O  O19  1  0.014  0.507  0.747  1.0
  O  O20  1  0.493  0.986  0.747  1.0
  O  O21  1  0.507  0.014  0.247  1.0
  O  O22  1  0.493  0.507  0.747  1.0
  O  O23  1  0.986  0.493  0.247  1.0
[/CIF]
.
The material structure described by BaNi4O7 crystallizes in the hexagonal P6_3mc space group. Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, edges with three equivalent Ni(2)O4 tetrahedra, and edges with nine equivalent Ni(1)O4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form NiO4 tetrahedra that share corners with two equivalent Ni(2)O4 tetrahedra, corners with four equivalent Ni(1)O4 tetrahedra, and edges with three equivalent Ba(1)O12 cuboctahedra. In the second Ni site, Ni(2) is bonded to one O(2) and three equivalent O(1) atoms to form NiO4 tetrahedra that share corners with six equivalent Ni(1)O4 tetrahedra and edges with three equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one Ni(2) and three equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a distorted water-like geometry to two equivalent Ba(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_BaNi4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.237
_cell_length_b   6.237
_cell_length_c   10.269
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   345.974
_cell_formula_units_Z   2
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  0.667  0.333  0.505  1.0
  Ba  Ba1  1  0.333  0.667  0.005  1.0
  Ni  Ni2  1  0.828  0.172  0.189  1.0
  Ni  Ni3  1  0.657  0.828  0.689  1.0
  Ni  Ni4  1  0.172  0.343  0.689  1.0
  Ni  Ni5  1  0.828  0.657  0.189  1.0
  Ni  Ni6  1  0.343  0.172  0.189  1.0
  Ni  Ni7  1  0.172  0.828  0.689  1.0
  Ni  Ni8  1  0.000  0.000  0.448  1.0
  Ni  Ni9  1  0.000  0.000  0.948  1.0
  O  O10  1  0.842  0.158  0.011  1.0
  O  O11  1  0.684  0.842  0.511  1.0
  O  O12  1  0.158  0.316  0.511  1.0
  O  O13  1  0.842  0.684  0.011  1.0
  O  O14  1  0.316  0.158  0.011  1.0
  O  O15  1  0.158  0.842  0.511  1.0
  O  O16  1  0.000  0.000  0.758  1.0
  O  O17  1  0.000  0.000  0.258  1.0
  O  O18  1  0.507  0.493  0.247  1.0
  O  O19  1  0.014  0.507  0.747  1.0
  O  O20  1  0.493  0.986  0.747  1.0
  O  O21  1  0.507  0.014  0.247  1.0
  O  O22  1  0.493  0.507  0.747  1.0
  O  O23  1  0.986  0.493  0.247  1.0
[/CIF]
.