The material described by CsNdNb2O7 crystallizes in the orthorhombic Pmc2_1 space group. Cs(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(3) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing ONd2Nb2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Nd(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_CsNdNb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.500
_cell_length_b   5.568
_cell_length_c   11.467
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.199
_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  0.739  0.749  0.500  1.0
  Cs  Cs1  1  0.261  0.249  0.500  1.0
  Nd  Nd2  1  0.250  0.282  0.000  1.0
  Nd  Nd3  1  0.750  0.782  0.000  1.0
  Nb  Nb4  1  0.749  0.242  0.200  1.0
  Nb  Nb5  1  0.749  0.242  0.800  1.0
  Nb  Nb6  1  0.251  0.742  0.800  1.0
  Nb  Nb7  1  0.251  0.742  0.200  1.0
  O  O8  1  0.034  0.011  0.858  1.0
  O  O9  1  0.671  0.207  0.000  1.0
  O  O10  1  0.329  0.707  0.000  1.0
  O  O11  1  0.802  0.248  0.645  1.0
  O  O12  1  0.554  0.926  0.809  1.0
  O  O13  1  0.198  0.748  0.645  1.0
  O  O14  1  0.966  0.511  0.858  1.0
  O  O15  1  0.446  0.426  0.809  1.0
  O  O16  1  0.034  0.011  0.142  1.0
  O  O17  1  0.446  0.426  0.191  1.0
  O  O18  1  0.802  0.248  0.355  1.0
  O  O19  1  0.966  0.511  0.142  1.0
  O  O20  1  0.554  0.926  0.191  1.0
  O  O21  1  0.198  0.748  0.355  1.0
[/CIF]
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The material described by CsNdNb2O7 crystallizes in the orthorhombic Pmc2_1 space group. Cs(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(3) atoms. Nd(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing ONd2Nb2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Nd(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Nb(1) atoms. is represented by the CIF card [CIF]
data_CsNdNb2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.500
_cell_length_b   5.568
_cell_length_c   11.467
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   351.199
_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  0.739  0.749  0.500  1.0
  Cs  Cs1  1  0.261  0.249  0.500  1.0
  Nd  Nd2  1  0.250  0.282  0.000  1.0
  Nd  Nd3  1  0.750  0.782  0.000  1.0
  Nb  Nb4  1  0.749  0.242  0.200  1.0
  Nb  Nb5  1  0.749  0.242  0.800  1.0
  Nb  Nb6  1  0.251  0.742  0.800  1.0
  Nb  Nb7  1  0.251  0.742  0.200  1.0
  O  O8  1  0.034  0.011  0.858  1.0
  O  O9  1  0.671  0.207  0.000  1.0
  O  O10  1  0.329  0.707  0.000  1.0
  O  O11  1  0.802  0.248  0.645  1.0
  O  O12  1  0.554  0.926  0.809  1.0
  O  O13  1  0.198  0.748  0.645  1.0
  O  O14  1  0.966  0.511  0.858  1.0
  O  O15  1  0.446  0.426  0.809  1.0
  O  O16  1  0.034  0.011  0.142  1.0
  O  O17  1  0.446  0.426  0.191  1.0
  O  O18  1  0.802  0.248  0.355  1.0
  O  O19  1  0.966  0.511  0.142  1.0
  O  O20  1  0.554  0.926  0.191  1.0
  O  O21  1  0.198  0.748  0.355  1.0
[/CIF]
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