The material structure described by Sr2YNi2O7 crystallizes in the orthorhombic Ima2 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), 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. Ni(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing NiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to four equivalent Sr(1) atoms. In the second O site, O(2) is bonded to two equivalent Y(1) and two equivalent Ni(1) atoms to form distorted OY2Ni2 tetrahedra that share corners with two equivalent O(4)Sr4Ni square pyramids, corners with four equivalent O(2)Y2Ni2 tetrahedra, and edges with two equivalent O(2)Y2Ni2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Sr(1) and one Ni(1) atom to form distorted OSr4Ni square pyramids that share corners with four equivalent O(4)Sr4Ni square pyramids, corners with two equivalent O(2)Y2Ni2 tetrahedra, and edges with four equivalent O(4)Sr4Ni square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2YNi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.290
_cell_length_b   12.290
_cell_length_c   12.290
_cell_angle_alpha   154.691
_cell_angle_beta   154.579
_cell_angle_gamma   36.177
_symmetry_Int_Tables_number   1
_cell_volume   340.217
_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
  Sr  Sr0  1  0.841  0.796  0.976  1.0
  Sr  Sr1  1  0.180  0.204  0.045  1.0
  Sr  Sr2  1  0.680  0.635  0.976  1.0
  Sr  Sr3  1  0.341  0.365  0.045  1.0
  Y  Y4  1  0.517  0.500  0.017  1.0
  Y  Y5  1  0.017  0.000  0.017  1.0
  Ni  Ni6  1  0.433  0.925  0.524  1.0
  Ni  Ni7  1  0.599  0.075  0.508  1.0
  Ni  Ni8  1  0.099  0.591  0.524  1.0
  Ni  Ni9  1  0.933  0.409  0.508  1.0
  O  O10  1  0.014  0.510  0.024  1.0
  O  O11  1  0.514  0.490  0.504  1.0
  O  O12  1  0.197  0.203  0.515  1.0
  O  O13  1  0.313  0.797  0.994  1.0
  O  O14  1  0.813  0.818  0.515  1.0
  O  O15  1  0.697  0.182  0.994  1.0
  O  O16  1  0.712  0.677  0.517  1.0
  O  O17  1  0.840  0.323  0.035  1.0
  O  O18  1  0.340  0.305  0.517  1.0
  O  O19  1  0.212  0.695  0.035  1.0
  O  O20  1  0.855  0.304  0.480  1.0
  O  O21  1  0.176  0.696  0.550  1.0
  O  O22  1  0.676  0.125  0.480  1.0
  O  O23  1  0.355  0.875  0.550  1.0
[/CIF]
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The material structure described by Sr2YNi2O7 crystallizes in the orthorhombic Ima2 space group. Sr(1) is bonded in a 8-coordinate geometry to two equivalent O(1), 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. Ni(1) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing NiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to four equivalent Sr(1) atoms. In the second O site, O(2) is bonded to two equivalent Y(1) and two equivalent Ni(1) atoms to form distorted OY2Ni2 tetrahedra that share corners with two equivalent O(4)Sr4Ni square pyramids, corners with four equivalent O(2)Y2Ni2 tetrahedra, and edges with two equivalent O(2)Y2Ni2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Sr(1), two equivalent Y(1), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded to four equivalent Sr(1) and one Ni(1) atom to form distorted OSr4Ni square pyramids that share corners with four equivalent O(4)Sr4Ni square pyramids, corners with two equivalent O(2)Y2Ni2 tetrahedra, and edges with four equivalent O(4)Sr4Ni square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr2YNi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.290
_cell_length_b   12.290
_cell_length_c   12.290
_cell_angle_alpha   154.691
_cell_angle_beta   154.579
_cell_angle_gamma   36.177
_symmetry_Int_Tables_number   1
_cell_volume   340.217
_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
  Sr  Sr0  1  0.841  0.796  0.976  1.0
  Sr  Sr1  1  0.180  0.204  0.045  1.0
  Sr  Sr2  1  0.680  0.635  0.976  1.0
  Sr  Sr3  1  0.341  0.365  0.045  1.0
  Y  Y4  1  0.517  0.500  0.017  1.0
  Y  Y5  1  0.017  0.000  0.017  1.0
  Ni  Ni6  1  0.433  0.925  0.524  1.0
  Ni  Ni7  1  0.599  0.075  0.508  1.0
  Ni  Ni8  1  0.099  0.591  0.524  1.0
  Ni  Ni9  1  0.933  0.409  0.508  1.0
  O  O10  1  0.014  0.510  0.024  1.0
  O  O11  1  0.514  0.490  0.504  1.0
  O  O12  1  0.197  0.203  0.515  1.0
  O  O13  1  0.313  0.797  0.994  1.0
  O  O14  1  0.813  0.818  0.515  1.0
  O  O15  1  0.697  0.182  0.994  1.0
  O  O16  1  0.712  0.677  0.517  1.0
  O  O17  1  0.840  0.323  0.035  1.0
  O  O18  1  0.340  0.305  0.517  1.0
  O  O19  1  0.212  0.695  0.035  1.0
  O  O20  1  0.855  0.304  0.480  1.0
  O  O21  1  0.176  0.696  0.550  1.0
  O  O22  1  0.676  0.125  0.480  1.0
  O  O23  1  0.355  0.875  0.550  1.0
[/CIF]
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