The material described by Cs2LaNb2O7 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 7-coordinate geometry to two equivalent O(4) and five equivalent O(3) atoms. La(1) is bonded in a 11-coordinate geometry to three equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms. Nb(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 7-26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent La(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to five equivalent Cs(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent La(1), and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_Cs2LaNb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.257
_cell_length_b   12.257
_cell_length_c   5.794
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   152.604
_symmetry_Int_Tables_number   1
_cell_volume   400.556
_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
  Cs  Cs0  1  0.928  0.544  0.750  1.0
  Cs  Cs1  1  0.072  0.456  0.250  1.0
  Cs  Cs2  1  0.544  0.928  0.750  1.0
  Cs  Cs3  1  0.456  0.072  0.250  1.0
  La  La4  1  0.737  0.737  0.750  1.0
  La  La5  1  0.263  0.263  0.250  1.0
  Nb  Nb6  1  0.161  0.338  0.750  1.0
  Nb  Nb7  1  0.839  0.662  0.250  1.0
  Nb  Nb8  1  0.338  0.161  0.750  1.0
  Nb  Nb9  1  0.662  0.839  0.250  1.0
  O  O10  1  0.309  0.309  0.750  1.0
  O  O11  1  0.691  0.691  0.250  1.0
  O  O12  1  0.931  0.069  0.500  1.0
  O  O13  1  0.069  0.931  0.500  1.0
  O  O14  1  0.069  0.931  0.000  1.0
  O  O15  1  0.931  0.069  0.000  1.0
  O  O16  1  0.059  0.394  0.750  1.0
  O  O17  1  0.941  0.606  0.250  1.0
  O  O18  1  0.394  0.059  0.750  1.0
  O  O19  1  0.606  0.941  0.250  1.0
  O  O20  1  0.583  0.417  0.500  1.0
  O  O21  1  0.417  0.583  0.500  1.0
  O  O22  1  0.417  0.583  0.000  1.0
  O  O23  1  0.583  0.417  0.000  1.0
[/CIF]
.
The material described by Cs2LaNb2O7 crystallizes in the orthorhombic Cmcm space group. Cs(1) is bonded in a 7-coordinate geometry to two equivalent O(4) and five equivalent O(3) atoms. La(1) is bonded in a 11-coordinate geometry to three equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms. Nb(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 7-26°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent La(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to five equivalent Cs(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent Cs(1), two equivalent La(1), and two equivalent Nb(1) atoms. is represented by the CIF file [CIF]
data_Cs2LaNb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.257
_cell_length_b   12.257
_cell_length_c   5.794
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   152.604
_symmetry_Int_Tables_number   1
_cell_volume   400.556
_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
  Cs  Cs0  1  0.928  0.544  0.750  1.0
  Cs  Cs1  1  0.072  0.456  0.250  1.0
  Cs  Cs2  1  0.544  0.928  0.750  1.0
  Cs  Cs3  1  0.456  0.072  0.250  1.0
  La  La4  1  0.737  0.737  0.750  1.0
  La  La5  1  0.263  0.263  0.250  1.0
  Nb  Nb6  1  0.161  0.338  0.750  1.0
  Nb  Nb7  1  0.839  0.662  0.250  1.0
  Nb  Nb8  1  0.338  0.161  0.750  1.0
  Nb  Nb9  1  0.662  0.839  0.250  1.0
  O  O10  1  0.309  0.309  0.750  1.0
  O  O11  1  0.691  0.691  0.250  1.0
  O  O12  1  0.931  0.069  0.500  1.0
  O  O13  1  0.069  0.931  0.500  1.0
  O  O14  1  0.069  0.931  0.000  1.0
  O  O15  1  0.931  0.069  0.000  1.0
  O  O16  1  0.059  0.394  0.750  1.0
  O  O17  1  0.941  0.606  0.250  1.0
  O  O18  1  0.394  0.059  0.750  1.0
  O  O19  1  0.606  0.941  0.250  1.0
  O  O20  1  0.583  0.417  0.500  1.0
  O  O21  1  0.417  0.583  0.500  1.0
  O  O22  1  0.417  0.583  0.000  1.0
  O  O23  1  0.583  0.417  0.000  1.0
[/CIF]
.