The structure described by Ba2YNi3O7 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(10), two equivalent O(11), and two equivalent O(7) atoms. Y(1) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(6), and two equivalent O(7) atoms. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to one O(11), one O(9), and two equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(8), and two equivalent O(6) atoms to form distorted corner-sharing NiO5 square pyramids. In the third Ni site, Ni(3) is bonded to one O(11), one O(4), one O(5), and two equivalent O(7) atoms to form distorted corner-sharing NiO5 square pyramids. In the fourth Ni site, Ni(4) is bonded in a square co-planar geometry to one O(10), one O(8), and two equivalent O(1) atoms. In the fifth Ni site, Ni(5) is bonded to one O(2), one O(3), one O(9), and two equivalent O(6) atoms to form distorted corner-sharing NiO5 square pyramids. In the sixth Ni site, Ni(6) is bonded to one O(10), one O(4), one O(5), and two equivalent O(7) atoms to form distorted corner-sharing NiO5 square pyramids. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(4) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Ni(2), and one Ni(5) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Ni(2), and one Ni(5) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Ni(3), and one Ni(6) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Ni(3), and one Ni(6) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Ni(2), and one Ni(5) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Ni(3), and one Ni(6) atom. In the eighth O site, O(8) is bonded to four equivalent Ba(1), one Ni(2), and one Ni(4) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the ninth O site, O(9) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(5) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the tenth O site, O(10) is bonded to four equivalent Ba(2), one Ni(4), and one Ni(6) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the eleventh O site, O(11) is bonded to four equivalent Ba(2), one Ni(1), and one Ni(3) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the CIF file [CIF]
data_Ba2YNi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.576
_cell_length_b   12.207
_cell_length_c   5.576
_cell_angle_alpha   77.187
_cell_angle_beta   91.563
_cell_angle_gamma   77.168
_symmetry_Int_Tables_number   1
_cell_volume   359.687
_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  0.593  0.815  0.093  1.0
  Ba  Ba1  1  0.093  0.815  0.593  1.0
  Ba  Ba2  1  0.907  0.185  0.407  1.0
  Ba  Ba3  1  0.407  0.185  0.907  1.0
  Y  Y4  1  0.750  0.500  0.250  1.0
  Y  Y5  1  0.250  0.500  0.750  1.0
  Ni  Ni6  1  1.000  0.000  1.000  1.0
  Ni  Ni7  1  0.671  0.659  0.671  1.0
  Ni  Ni8  1  0.829  0.342  0.829  1.0
  Ni  Ni9  1  0.500  1.000  0.500  1.0
  Ni  Ni10  1  0.170  0.659  0.170  1.0
  Ni  Ni11  1  0.330  0.340  0.330  1.0
  O  O12  1  0.771  0.000  0.231  1.0
  O  O13  1  0.230  0.000  0.770  1.0
  O  O14  1  0.439  0.622  0.439  1.0
  O  O15  1  0.938  0.622  0.938  1.0
  O  O16  1  0.062  0.378  0.062  1.0
  O  O17  1  0.562  0.377  0.562  1.0
  O  O18  1  0.938  0.624  0.439  1.0
  O  O19  1  0.439  0.624  0.937  1.0
  O  O20  1  0.562  0.377  0.062  1.0
  O  O21  1  0.061  0.377  0.562  1.0
  O  O22  1  0.581  0.838  0.581  1.0
  O  O23  1  0.081  0.836  0.081  1.0
  O  O24  1  0.419  0.162  0.419  1.0
  O  O25  1  0.918  0.164  0.918  1.0
[/CIF]
.
The structure described by Ba2YNi3O7 crystallizes in the monoclinic Cm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(6), two equivalent O(8), and two equivalent O(9) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(4), one O(5), two equivalent O(1), two equivalent O(10), two equivalent O(11), and two equivalent O(7) atoms. Y(1) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(4), one O(5), two equivalent O(6), and two equivalent O(7) atoms. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to one O(11), one O(9), and two equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded to one O(2), one O(3), one O(8), and two equivalent O(6) atoms to form distorted corner-sharing NiO5 square pyramids. In the third Ni site, Ni(3) is bonded to one O(11), one O(4), one O(5), and two equivalent O(7) atoms to form distorted corner-sharing NiO5 square pyramids. In the fourth Ni site, Ni(4) is bonded in a square co-planar geometry to one O(10), one O(8), and two equivalent O(1) atoms. In the fifth Ni site, Ni(5) is bonded to one O(2), one O(3), one O(9), and two equivalent O(6) atoms to form distorted corner-sharing NiO5 square pyramids. In the sixth Ni site, Ni(6) is bonded to one O(10), one O(4), one O(5), and two equivalent O(7) atoms to form distorted corner-sharing NiO5 square pyramids. There are eleven inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), one Ni(1), and one Ni(4) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Ni(2), and one Ni(5) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Ni(2), and one Ni(5) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Ni(3), and one Ni(6) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Ni(3), and one Ni(6) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Ni(2), and one Ni(5) atom. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Ni(3), and one Ni(6) atom. In the eighth O site, O(8) is bonded to four equivalent Ba(1), one Ni(2), and one Ni(4) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the ninth O site, O(9) is bonded to four equivalent Ba(1), one Ni(1), and one Ni(5) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the tenth O site, O(10) is bonded to four equivalent Ba(2), one Ni(4), and one Ni(6) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. In the eleventh O site, O(11) is bonded to four equivalent Ba(2), one Ni(1), and one Ni(3) atom to form a mixture of distorted edge, corner, and face-sharing OBa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. is represented by the CIF file [CIF]
data_Ba2YNi3O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.576
_cell_length_b   12.207
_cell_length_c   5.576
_cell_angle_alpha   77.187
_cell_angle_beta   91.563
_cell_angle_gamma   77.168
_symmetry_Int_Tables_number   1
_cell_volume   359.687
_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  0.593  0.815  0.093  1.0
  Ba  Ba1  1  0.093  0.815  0.593  1.0
  Ba  Ba2  1  0.907  0.185  0.407  1.0
  Ba  Ba3  1  0.407  0.185  0.907  1.0
  Y  Y4  1  0.750  0.500  0.250  1.0
  Y  Y5  1  0.250  0.500  0.750  1.0
  Ni  Ni6  1  1.000  0.000  1.000  1.0
  Ni  Ni7  1  0.671  0.659  0.671  1.0
  Ni  Ni8  1  0.829  0.342  0.829  1.0
  Ni  Ni9  1  0.500  1.000  0.500  1.0
  Ni  Ni10  1  0.170  0.659  0.170  1.0
  Ni  Ni11  1  0.330  0.340  0.330  1.0
  O  O12  1  0.771  0.000  0.231  1.0
  O  O13  1  0.230  0.000  0.770  1.0
  O  O14  1  0.439  0.622  0.439  1.0
  O  O15  1  0.938  0.622  0.938  1.0
  O  O16  1  0.062  0.378  0.062  1.0
  O  O17  1  0.562  0.377  0.562  1.0
  O  O18  1  0.938  0.624  0.439  1.0
  O  O19  1  0.439  0.624  0.937  1.0
  O  O20  1  0.562  0.377  0.062  1.0
  O  O21  1  0.061  0.377  0.562  1.0
  O  O22  1  0.581  0.838  0.581  1.0
  O  O23  1  0.081  0.836  0.081  1.0
  O  O24  1  0.419  0.162  0.419  1.0
  O  O25  1  0.918  0.164  0.918  1.0
[/CIF]
.