The material structure described by Li2SrNb2O7 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to one O(1) and four equivalent O(3) atoms to form LiO5 trigonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with five equivalent Nb(1)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-21°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), two equivalent Sr(1), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1) and two equivalent Nb(1) atoms to form distorted OSr2Nb2 trigonal pyramids that share corners with two equivalent O(3)Li4Nb trigonal bipyramids, corners with two equivalent O(2)Sr2Nb2 trigonal pyramids, and edges with three equivalent O(2)Sr2Nb2 trigonal pyramids. In the third O site, O(3) is bonded to four equivalent Li(1) and one Nb(1) atom to form distorted OLi4Nb trigonal bipyramids that share corners with four equivalent O(3)Li4Nb trigonal bipyramids, corners with two equivalent O(2)Sr2Nb2 trigonal pyramids, and edges with four equivalent O(3)Li4Nb trigonal bipyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_SrLi2Nb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.597
_cell_length_b   9.597
_cell_length_c   5.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.595
_symmetry_Int_Tables_number   1
_cell_volume   294.844
_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  0.255  0.255  0.250  1.0
  Sr  Sr1  1  0.745  0.745  0.750  1.0
  Li  Li2  1  0.262  0.738  0.000  1.0
  Li  Li3  1  0.738  0.262  0.000  1.0
  Li  Li4  1  0.738  0.262  0.500  1.0
  Li  Li5  1  0.262  0.738  0.500  1.0
  Nb  Nb6  1  0.362  0.131  0.750  1.0
  Nb  Nb7  1  0.869  0.638  0.250  1.0
  Nb  Nb8  1  0.638  0.869  0.250  1.0
  Nb  Nb9  1  0.131  0.362  0.750  1.0
  O  O10  1  0.616  0.384  0.000  1.0
  O  O11  1  0.905  0.095  0.500  1.0
  O  O12  1  0.384  0.616  0.500  1.0
  O  O13  1  0.563  0.999  0.250  1.0
  O  O14  1  0.297  0.297  0.750  1.0
  O  O15  1  0.905  0.095  0.000  1.0
  O  O16  1  0.616  0.384  0.500  1.0
  O  O17  1  0.001  0.437  0.750  1.0
  O  O18  1  0.703  0.703  0.250  1.0
  O  O19  1  0.999  0.563  0.250  1.0
  O  O20  1  0.384  0.616  0.000  1.0
  O  O21  1  0.437  0.001  0.750  1.0
  O  O22  1  0.095  0.905  0.000  1.0
  O  O23  1  0.095  0.905  0.500  1.0
[/CIF]
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The material structure described by Li2SrNb2O7 crystallizes in the orthorhombic Cmcm space group. Li(1) is bonded to one O(1) and four equivalent O(3) atoms to form LiO5 trigonal bipyramids that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Nb(1)O6 octahedra, and edges with four equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. Sr(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with five equivalent Nb(1)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 1-21°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), two equivalent Sr(1), and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent Sr(1) and two equivalent Nb(1) atoms to form distorted OSr2Nb2 trigonal pyramids that share corners with two equivalent O(3)Li4Nb trigonal bipyramids, corners with two equivalent O(2)Sr2Nb2 trigonal pyramids, and edges with three equivalent O(2)Sr2Nb2 trigonal pyramids. In the third O site, O(3) is bonded to four equivalent Li(1) and one Nb(1) atom to form distorted OLi4Nb trigonal bipyramids that share corners with four equivalent O(3)Li4Nb trigonal bipyramids, corners with two equivalent O(2)Sr2Nb2 trigonal pyramids, and edges with four equivalent O(3)Li4Nb trigonal bipyramids. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to four equivalent Sr(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_SrLi2Nb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.597
_cell_length_b   9.597
_cell_length_c   5.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   145.595
_symmetry_Int_Tables_number   1
_cell_volume   294.844
_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  0.255  0.255  0.250  1.0
  Sr  Sr1  1  0.745  0.745  0.750  1.0
  Li  Li2  1  0.262  0.738  0.000  1.0
  Li  Li3  1  0.738  0.262  0.000  1.0
  Li  Li4  1  0.738  0.262  0.500  1.0
  Li  Li5  1  0.262  0.738  0.500  1.0
  Nb  Nb6  1  0.362  0.131  0.750  1.0
  Nb  Nb7  1  0.869  0.638  0.250  1.0
  Nb  Nb8  1  0.638  0.869  0.250  1.0
  Nb  Nb9  1  0.131  0.362  0.750  1.0
  O  O10  1  0.616  0.384  0.000  1.0
  O  O11  1  0.905  0.095  0.500  1.0
  O  O12  1  0.384  0.616  0.500  1.0
  O  O13  1  0.563  0.999  0.250  1.0
  O  O14  1  0.297  0.297  0.750  1.0
  O  O15  1  0.905  0.095  0.000  1.0
  O  O16  1  0.616  0.384  0.500  1.0
  O  O17  1  0.001  0.437  0.750  1.0
  O  O18  1  0.703  0.703  0.250  1.0
  O  O19  1  0.999  0.563  0.250  1.0
  O  O20  1  0.384  0.616  0.000  1.0
  O  O21  1  0.437  0.001  0.750  1.0
  O  O22  1  0.095  0.905  0.000  1.0
  O  O23  1  0.095  0.905  0.500  1.0
[/CIF]
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