The crystal structure described by Ba2YNi3O7 crystallizes in the orthorhombic Fmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. In the third Ni site, Ni(3) 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 fourth Ni site, Ni(4) is bonded to one O(5), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO5 square pyramids. There are five inequivalent O sites. In the first O site, O(4) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(5) is bonded to four equivalent Ba(1), one Ni(2), and one Ni(4) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the third O site, O(1) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Ni(3), and one Ni(4) atom. In the fifth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Ni(3), and one Ni(4) atom. is represented by the CIF card [CIF]
data_Ba2YNi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.908
_cell_length_b   3.960
_cell_length_c   11.523
_cell_angle_alpha   90.000
_cell_angle_beta   89.992
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   178.350
_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  0.818  1.0
  Ba  Ba1  1  0.500  0.500  0.182  1.0
  Ni  Ni2  1  1.000  0.000  1.000  1.0
  Ni  Ni3  1  1.000  0.000  0.658  1.0
  Ni  Ni4  1  0.000  0.000  0.342  1.0
  O  O5  1  1.000  0.500  1.000  1.0
  O  O6  1  0.500  0.000  0.624  1.0
  O  O7  1  0.500  1.000  0.376  1.0
  O  O8  1  0.000  0.500  0.624  1.0
  O  O9  1  1.000  0.500  0.376  1.0
  O  O10  1  0.000  1.000  0.837  1.0
  O  O11  1  1.000  0.000  0.163  1.0
  Y  Y12  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Ba2YNi3O7 crystallizes in the orthorhombic Fmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(4) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(5) atoms. In the third Ni site, Ni(3) 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 fourth Ni site, Ni(4) is bonded to one O(5), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO5 square pyramids. There are five inequivalent O sites. In the first O site, O(4) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(3) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the second O site, O(5) is bonded to four equivalent Ba(1), one Ni(2), and one Ni(4) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the third O site, O(1) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. In the fourth O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Ni(3), and one Ni(4) atom. In the fifth O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Ni(3), and one Ni(4) atom. is represented by the CIF card [CIF]
data_Ba2YNi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.908
_cell_length_b   3.960
_cell_length_c   11.523
_cell_angle_alpha   90.000
_cell_angle_beta   89.992
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   178.350
_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  0.818  1.0
  Ba  Ba1  1  0.500  0.500  0.182  1.0
  Ni  Ni2  1  1.000  0.000  1.000  1.0
  Ni  Ni3  1  1.000  0.000  0.658  1.0
  Ni  Ni4  1  0.000  0.000  0.342  1.0
  O  O5  1  1.000  0.500  1.000  1.0
  O  O6  1  0.500  0.000  0.624  1.0
  O  O7  1  0.500  1.000  0.376  1.0
  O  O8  1  0.000  0.500  0.624  1.0
  O  O9  1  1.000  0.500  0.376  1.0
  O  O10  1  0.000  1.000  0.837  1.0
  O  O11  1  1.000  0.000  0.163  1.0
  Y  Y12  1  0.500  0.500  0.500  1.0
[/CIF]
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