The structure described by CsBa2Nb3O10 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight O(1,1) atoms. Ba(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nb(2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. In the second Nb site, Nb(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form NbO6 octahedra that share corners with four equivalent Nb(2)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(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 Ba(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the fifth O site, O(4) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_CsBa2Nb3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.029
_cell_length_b   4.029
_cell_length_c   16.070
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.867
_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
  Cs  Cs0  1  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.500  0.500  0.856  1.0
  Ba  Ba2  1  0.500  0.500  0.144  1.0
  Nb  Nb3  1  0.000  0.000  0.290  1.0
  Nb  Nb4  1  0.000  0.000  0.710  1.0
  Nb  Nb5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.401  1.0
  O  O7  1  0.500  0.000  0.266  1.0
  O  O8  1  0.500  0.000  0.734  1.0
  O  O9  1  0.000  0.500  0.734  1.0
  O  O10  1  0.000  0.000  0.124  1.0
  O  O11  1  0.000  0.500  0.266  1.0
  O  O12  1  0.000  0.000  0.599  1.0
  O  O13  1  0.000  0.000  0.876  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.000  0.000  1.0
[/CIF]
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The structure described by CsBa2Nb3O10 crystallizes in the tetragonal P4/mmm space group. Cs(1) is bonded in a body-centered cubic geometry to eight O(1,1) atoms. Ba(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nb(2)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 5-coordinate geometry to one O(1), one O(3), and four equivalent O(2) atoms. In the second Nb site, Nb(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form NbO6 octahedra that share corners with four equivalent Nb(2)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(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 Ba(1), one Nb(1), and one Nb(2) atom. In the fourth O site, O(1) is bonded in a single-bond geometry to four equivalent Cs(1) and one Nb(1) atom. In the fifth O site, O(4) is bonded in a linear geometry to four equivalent Ba(1) and two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_CsBa2Nb3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.029
_cell_length_b   4.029
_cell_length_c   16.070
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.867
_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
  Cs  Cs0  1  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.500  0.500  0.856  1.0
  Ba  Ba2  1  0.500  0.500  0.144  1.0
  Nb  Nb3  1  0.000  0.000  0.290  1.0
  Nb  Nb4  1  0.000  0.000  0.710  1.0
  Nb  Nb5  1  0.000  0.000  0.000  1.0
  O  O6  1  0.000  0.000  0.401  1.0
  O  O7  1  0.500  0.000  0.266  1.0
  O  O8  1  0.500  0.000  0.734  1.0
  O  O9  1  0.000  0.500  0.734  1.0
  O  O10  1  0.000  0.000  0.124  1.0
  O  O11  1  0.000  0.500  0.266  1.0
  O  O12  1  0.000  0.000  0.599  1.0
  O  O13  1  0.000  0.000  0.876  1.0
  O  O14  1  0.000  0.500  0.000  1.0
  O  O15  1  0.500  0.000  0.000  1.0
[/CIF]
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