The material structure described by Li2SrNb2O7 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. Sr(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form NbO6 octahedra that share corners with five equivalent Nb(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to four equivalent Li(1) and one Nb(1) atom to form distorted OLi4Nb trigonal bipyramids that share  a cornercorner with one O(3)Sr4Nb2 octahedra, corners with four equivalent O(2)Li4Nb trigonal bipyramids, and edges with four equivalent O(2)Li4Nb trigonal bipyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Nb(1) atoms to form distorted OSr4Nb2 octahedra that share corners with four equivalent O(3)Sr4Nb2 octahedra, corners with two equivalent O(2)Li4Nb trigonal bipyramids, and edges with four equivalent O(3)Sr4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_SrLi2Nb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.013
_cell_length_b   4.013
_cell_length_c   9.637
_cell_angle_alpha   102.018
_cell_angle_beta   102.018
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.311
_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
  Sr  Sr0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.750  0.250  0.500  1.0
  Nb  Nb3  1  0.384  0.384  0.769  1.0
  Nb  Nb4  1  0.616  0.616  0.231  1.0
  O  O5  1  0.105  0.605  0.211  1.0
  O  O6  1  0.605  0.105  0.211  1.0
  O  O7  1  0.719  0.719  0.438  1.0
  O  O8  1  0.395  0.895  0.789  1.0
  O  O9  1  0.281  0.281  0.562  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.895  0.395  0.789  1.0
[/CIF]
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The material structure described by Li2SrNb2O7 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. Sr(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form SrO12 cuboctahedra that share corners with four equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Sr(1)O12 cuboctahedra, and faces with eight equivalent Nb(1)O6 octahedra. Nb(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form NbO6 octahedra that share corners with five equivalent Nb(1)O6 octahedra and faces with four equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to four equivalent Li(1) and one Nb(1) atom to form distorted OLi4Nb trigonal bipyramids that share  a cornercorner with one O(3)Sr4Nb2 octahedra, corners with four equivalent O(2)Li4Nb trigonal bipyramids, and edges with four equivalent O(2)Li4Nb trigonal bipyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Nb(1) atoms to form distorted OSr4Nb2 octahedra that share corners with four equivalent O(3)Sr4Nb2 octahedra, corners with two equivalent O(2)Li4Nb trigonal bipyramids, and edges with four equivalent O(3)Sr4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_SrLi2Nb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.013
_cell_length_b   4.013
_cell_length_c   9.637
_cell_angle_alpha   102.018
_cell_angle_beta   102.018
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   148.311
_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
  Sr  Sr0  1  0.000  0.000  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.750  0.250  0.500  1.0
  Nb  Nb3  1  0.384  0.384  0.769  1.0
  Nb  Nb4  1  0.616  0.616  0.231  1.0
  O  O5  1  0.105  0.605  0.211  1.0
  O  O6  1  0.605  0.105  0.211  1.0
  O  O7  1  0.719  0.719  0.438  1.0
  O  O8  1  0.395  0.895  0.789  1.0
  O  O9  1  0.281  0.281  0.562  1.0
  O  O10  1  0.500  0.500  0.000  1.0
  O  O11  1  0.895  0.395  0.789  1.0
[/CIF]
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