The structure described by Ba2YNi3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO5 square pyramids. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Ni(2) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF file [CIF]
data_Ba2YNi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.894
_cell_length_b   3.999
_cell_length_c   11.503
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   90.017
_symmetry_Int_Tables_number   1
_cell_volume   179.129
_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  0.816  1.0
  Ba  Ba1  1  0.500  0.500  0.183  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  1.000  0.658  1.0
  Ni  Ni4  1  0.000  0.000  0.342  1.0
  Ni  Ni5  1  0.000  0.000  1.000  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.500  1.000  0.624  1.0
  O  O8  1  0.500  0.000  0.376  1.0
  O  O9  1  0.000  0.500  0.624  1.0
  O  O10  1  0.000  0.500  0.376  1.0
  O  O11  1  1.000  0.000  0.837  1.0
  O  O12  1  0.000  0.000  0.163  1.0
[/CIF]
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The structure described by Ba2YNi3O7 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and four equivalent O(4) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO5 square pyramids. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Ni(2) atoms to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF file [CIF]
data_Ba2YNi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.894
_cell_length_b   3.999
_cell_length_c   11.503
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   90.017
_symmetry_Int_Tables_number   1
_cell_volume   179.129
_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  0.816  1.0
  Ba  Ba1  1  0.500  0.500  0.183  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  1.000  0.658  1.0
  Ni  Ni4  1  0.000  0.000  0.342  1.0
  Ni  Ni5  1  0.000  0.000  1.000  1.0
  O  O6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.500  1.000  0.624  1.0
  O  O8  1  0.500  0.000  0.376  1.0
  O  O9  1  0.000  0.500  0.624  1.0
  O  O10  1  0.000  0.500  0.376  1.0
  O  O11  1  1.000  0.000  0.837  1.0
  O  O12  1  0.000  0.000  0.163  1.0
[/CIF]
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