The material structure described by K3Nb3B2O12 crystallizes in the trigonal P31m space group. K(1) is bonded in a 13-coordinate geometry to two equivalent O(3), three equivalent O(1), and eight equivalent O(2) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 8-31°. B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to three equivalent K(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent K(1), one Nb(1), and one B(1) atom. In the third O site, O(3) is bonded to two equivalent K(1) and two equivalent Nb(1) atoms to form distorted corner-sharing OK2Nb2 trigonal pyramids. is represented by the CIF card [CIF]
data_K3Nb3(BO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.859
_cell_length_b   8.859
_cell_length_c   3.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   270.229
_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
  K  K0  1  0.000  0.597  0.499  1.0
  K  K1  1  0.597  0.000  0.499  1.0
  K  K2  1  0.403  0.403  0.499  1.0
  Nb  Nb3  1  0.247  0.000  0.016  1.0
  Nb  Nb4  1  0.753  0.753  0.016  1.0
  Nb  Nb5  1  0.000  0.247  0.016  1.0
  B  B6  1  0.333  0.667  0.982  1.0
  B  B7  1  0.667  0.333  0.982  1.0
  O  O8  1  0.263  0.000  0.486  1.0
  O  O9  1  0.317  0.812  0.981  1.0
  O  O10  1  0.188  0.505  0.981  1.0
  O  O11  1  0.819  0.000  0.987  1.0
  O  O12  1  0.812  0.317  0.981  1.0
  O  O13  1  0.495  0.683  0.981  1.0
  O  O14  1  0.000  0.819  0.987  1.0
  O  O15  1  0.181  0.181  0.987  1.0
  O  O16  1  0.683  0.495  0.981  1.0
  O  O17  1  0.737  0.737  0.486  1.0
  O  O18  1  0.505  0.188  0.981  1.0
  O  O19  1  0.000  0.263  0.486  1.0
[/CIF]
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The material structure described by K3Nb3B2O12 crystallizes in the trigonal P31m space group. K(1) is bonded in a 13-coordinate geometry to two equivalent O(3), three equivalent O(1), and eight equivalent O(2) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles range from 8-31°. B(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to three equivalent K(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded in a 2-coordinate geometry to four equivalent K(1), one Nb(1), and one B(1) atom. In the third O site, O(3) is bonded to two equivalent K(1) and two equivalent Nb(1) atoms to form distorted corner-sharing OK2Nb2 trigonal pyramids. is represented by the CIF card [CIF]
data_K3Nb3(BO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.859
_cell_length_b   8.859
_cell_length_c   3.976
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   270.229
_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
  K  K0  1  0.000  0.597  0.499  1.0
  K  K1  1  0.597  0.000  0.499  1.0
  K  K2  1  0.403  0.403  0.499  1.0
  Nb  Nb3  1  0.247  0.000  0.016  1.0
  Nb  Nb4  1  0.753  0.753  0.016  1.0
  Nb  Nb5  1  0.000  0.247  0.016  1.0
  B  B6  1  0.333  0.667  0.982  1.0
  B  B7  1  0.667  0.333  0.982  1.0
  O  O8  1  0.263  0.000  0.486  1.0
  O  O9  1  0.317  0.812  0.981  1.0
  O  O10  1  0.188  0.505  0.981  1.0
  O  O11  1  0.819  0.000  0.987  1.0
  O  O12  1  0.812  0.317  0.981  1.0
  O  O13  1  0.495  0.683  0.981  1.0
  O  O14  1  0.000  0.819  0.987  1.0
  O  O15  1  0.181  0.181  0.987  1.0
  O  O16  1  0.683  0.495  0.981  1.0
  O  O17  1  0.737  0.737  0.486  1.0
  O  O18  1  0.505  0.188  0.981  1.0
  O  O19  1  0.000  0.263  0.486  1.0
[/CIF]
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