The crystal structure described by Ba2YNi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ni(2)O6 octahedra, and faces with four equivalent Ni(1)O5 square pyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3) and four equivalent O(1) atoms to form NiO5 square pyramids that share  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(1)O5 square pyramids, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   3.943
_cell_length_c   11.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.736
_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  0.500  0.500  0.172  1.0
  Ba  Ba1  1  0.500  0.500  0.828  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.343  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.657  1.0
  O  O6  1  0.000  0.500  0.378  1.0
  O  O7  1  0.500  0.000  0.378  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.172  1.0
  O  O10  1  0.000  0.500  0.622  1.0
  O  O11  1  0.500  0.000  0.622  1.0
  O  O12  1  0.000  0.000  0.828  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
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The crystal structure described by Ba2YNi3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ni(2)O6 octahedra, and faces with four equivalent Ni(1)O5 square pyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(3) and four equivalent O(1) atoms to form NiO5 square pyramids that share  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Ni(2)O6 octahedra, corners with two equivalent Ni(1)O5 square pyramids, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   3.943
_cell_length_c   11.558
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.736
_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  0.500  0.500  0.172  1.0
  Ba  Ba1  1  0.500  0.500  0.828  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.343  1.0
  Ni  Ni4  1  0.000  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.000  0.657  1.0
  O  O6  1  0.000  0.500  0.378  1.0
  O  O7  1  0.500  0.000  0.378  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.172  1.0
  O  O10  1  0.000  0.500  0.622  1.0
  O  O11  1  0.500  0.000  0.622  1.0
  O  O12  1  0.000  0.000  0.828  1.0
  O  O13  1  0.000  0.500  0.000  1.0
[/CIF]
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