The material described by Sr2YMn2O7 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(5), and three equivalent O(1) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(4), two equivalent O(5), and three equivalent O(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sr(2), one Y(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(2), three equivalent Y(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(1), one Y(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded to one Sr(2), two equivalent Sr(1), one Y(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted face, corner, and edge-sharing OSr3YMn2 octahedra. The corner-sharing octahedral tilt angles are 63°. is represented by the CIF card [CIF]
data_Sr2YMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.530
_cell_length_b   10.067
_cell_length_c   5.668
_cell_angle_alpha   74.439
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.001
_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  0.250  1.000  0.253  1.0
  Sr  Sr1  1  0.750  0.000  0.747  1.0
  Sr  Sr2  1  0.250  0.369  0.078  1.0
  Sr  Sr3  1  0.750  0.631  0.922  1.0
  Y  Y4  1  0.750  0.359  0.542  1.0
  Y  Y5  1  0.250  0.641  0.458  1.0
  Mn  Mn6  1  0.750  0.197  0.149  1.0
  Mn  Mn7  1  0.250  0.201  0.652  1.0
  Mn  Mn8  1  0.250  0.803  0.851  1.0
  Mn  Mn9  1  0.750  0.799  0.348  1.0
  O  O10  1  0.250  0.609  0.877  1.0
  O  O11  1  0.750  0.391  0.123  1.0
  O  O12  1  0.750  0.589  0.492  1.0
  O  O13  1  0.250  0.411  0.508  1.0
  O  O14  1  0.750  0.998  0.199  1.0
  O  O15  1  0.250  0.002  0.801  1.0
  O  O16  1  0.992  0.227  0.868  1.0
  O  O17  1  0.508  0.227  0.868  1.0
  O  O18  1  0.008  0.773  0.132  1.0
  O  O19  1  0.492  0.773  0.132  1.0
  O  O20  1  0.501  0.186  0.418  1.0
  O  O21  1  0.999  0.186  0.418  1.0
  O  O22  1  0.499  0.814  0.582  1.0
  O  O23  1  0.001  0.814  0.582  1.0
[/CIF]
.
The material described by Sr2YMn2O7 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(5), and three equivalent O(1) atoms. Y(1) is bonded in a 8-coordinate geometry to one O(1), two equivalent O(4), two equivalent O(5), and three equivalent O(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 8-17°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Sr(2), one Y(1), and one Mn(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Sr(2), three equivalent Y(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent Sr(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Sr(2), two equivalent Sr(1), one Y(1), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded to one Sr(2), two equivalent Sr(1), one Y(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted face, corner, and edge-sharing OSr3YMn2 octahedra. The corner-sharing octahedral tilt angles are 63°. is represented by the CIF card [CIF]
data_Sr2YMn2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.530
_cell_length_b   10.067
_cell_length_c   5.668
_cell_angle_alpha   74.439
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   304.001
_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  0.250  1.000  0.253  1.0
  Sr  Sr1  1  0.750  0.000  0.747  1.0
  Sr  Sr2  1  0.250  0.369  0.078  1.0
  Sr  Sr3  1  0.750  0.631  0.922  1.0
  Y  Y4  1  0.750  0.359  0.542  1.0
  Y  Y5  1  0.250  0.641  0.458  1.0
  Mn  Mn6  1  0.750  0.197  0.149  1.0
  Mn  Mn7  1  0.250  0.201  0.652  1.0
  Mn  Mn8  1  0.250  0.803  0.851  1.0
  Mn  Mn9  1  0.750  0.799  0.348  1.0
  O  O10  1  0.250  0.609  0.877  1.0
  O  O11  1  0.750  0.391  0.123  1.0
  O  O12  1  0.750  0.589  0.492  1.0
  O  O13  1  0.250  0.411  0.508  1.0
  O  O14  1  0.750  0.998  0.199  1.0
  O  O15  1  0.250  0.002  0.801  1.0
  O  O16  1  0.992  0.227  0.868  1.0
  O  O17  1  0.508  0.227  0.868  1.0
  O  O18  1  0.008  0.773  0.132  1.0
  O  O19  1  0.492  0.773  0.132  1.0
  O  O20  1  0.501  0.186  0.418  1.0
  O  O21  1  0.999  0.186  0.418  1.0
  O  O22  1  0.499  0.814  0.582  1.0
  O  O23  1  0.001  0.814  0.582  1.0
[/CIF]
.