The compound described by KTi3NbO9 crystallizes in the orthorhombic Pmn2_1 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one O(9), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(7), one O(8), and two equivalent O(2) atoms. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(9) atoms to form TiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra and corners with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. Nb(1) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(8) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent O(1)Ti4 trigonal pyramids and edges with two equivalent O(2)Ti3Nb trigonal pyramids. In the second O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and one Nb(1) atom to form distorted OTi3Nb trigonal pyramids that share corners with two equivalent O(2)Ti3Nb trigonal pyramids and edges with two equivalent O(1)Ti4 trigonal pyramids. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent K(1), one Ti(3), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent K(1), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent K(1), one Ti(2), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one Ti(1), and one Nb(1) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to two equivalent K(1), one Ti(2), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Nb(1) atoms. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. is represented by the CIF file [CIF]
data_KTi3NbO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.819
_cell_length_b   6.461
_cell_length_c   15.075
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   371.937
_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
  K  K0  1  0.500  0.223  0.249  1.0
  K  K1  1  0.000  0.777  0.749  1.0
  Ti  Ti2  1  0.000  0.310  0.462  1.0
  Ti  Ti3  1  0.000  0.313  0.047  1.0
  Ti  Ti4  1  0.500  0.687  0.547  1.0
  Ti  Ti5  1  0.500  0.690  0.962  1.0
  Ti  Ti6  1  0.000  0.763  0.122  1.0
  Ti  Ti7  1  0.500  0.237  0.622  1.0
  Nb  Nb8  1  0.000  0.762  0.369  1.0
  Nb  Nb9  1  0.500  0.238  0.869  1.0
  O  O10  1  0.000  0.653  0.990  1.0
  O  O11  1  0.000  0.651  0.511  1.0
  O  O12  1  0.500  0.349  0.011  1.0
  O  O13  1  0.500  0.347  0.490  1.0
  O  O14  1  0.000  0.835  0.247  1.0
  O  O15  1  0.500  0.165  0.747  1.0
  O  O16  1  0.000  0.064  0.409  1.0
  O  O17  1  0.000  0.061  0.094  1.0
  O  O18  1  0.500  0.939  0.594  1.0
  O  O19  1  0.500  0.936  0.909  1.0
  O  O20  1  0.000  0.463  0.353  1.0
  O  O21  1  0.000  0.470  0.148  1.0
  O  O22  1  0.500  0.530  0.648  1.0
  O  O23  1  0.500  0.537  0.853  1.0
  O  O24  1  0.000  0.237  0.904  1.0
  O  O25  1  0.000  0.240  0.594  1.0
  O  O26  1  0.500  0.760  0.094  1.0
  O  O27  1  0.500  0.763  0.404  1.0
[/CIF]
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The compound described by KTi3NbO9 crystallizes in the orthorhombic Pmn2_1 space group. K(1) is bonded in a 10-coordinate geometry to two equivalent O(3), two equivalent O(4), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), one O(6), one O(9), and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(7), one O(8), and two equivalent O(2) atoms. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(9) atoms to form TiO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra and corners with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-28°. Nb(1) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(8) atoms to form distorted NbO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra and corners with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-31°. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form distorted OTi4 trigonal pyramids that share corners with two equivalent O(1)Ti4 trigonal pyramids and edges with two equivalent O(2)Ti3Nb trigonal pyramids. In the second O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and one Nb(1) atom to form distorted OTi3Nb trigonal pyramids that share corners with two equivalent O(2)Ti3Nb trigonal pyramids and edges with two equivalent O(1)Ti4 trigonal pyramids. In the third O site, O(3) is bonded in a bent 150 degrees geometry to two equivalent K(1), one Ti(3), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to two equivalent K(1), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent K(1), one Ti(2), and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 120 degrees geometry to two equivalent K(1), one Ti(1), and one Nb(1) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to two equivalent K(1), one Ti(2), and one Ti(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Nb(1) atoms. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(3) atoms. is represented by the CIF file [CIF]
data_KTi3NbO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.819
_cell_length_b   6.461
_cell_length_c   15.075
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   371.937
_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
  K  K0  1  0.500  0.223  0.249  1.0
  K  K1  1  0.000  0.777  0.749  1.0
  Ti  Ti2  1  0.000  0.310  0.462  1.0
  Ti  Ti3  1  0.000  0.313  0.047  1.0
  Ti  Ti4  1  0.500  0.687  0.547  1.0
  Ti  Ti5  1  0.500  0.690  0.962  1.0
  Ti  Ti6  1  0.000  0.763  0.122  1.0
  Ti  Ti7  1  0.500  0.237  0.622  1.0
  Nb  Nb8  1  0.000  0.762  0.369  1.0
  Nb  Nb9  1  0.500  0.238  0.869  1.0
  O  O10  1  0.000  0.653  0.990  1.0
  O  O11  1  0.000  0.651  0.511  1.0
  O  O12  1  0.500  0.349  0.011  1.0
  O  O13  1  0.500  0.347  0.490  1.0
  O  O14  1  0.000  0.835  0.247  1.0
  O  O15  1  0.500  0.165  0.747  1.0
  O  O16  1  0.000  0.064  0.409  1.0
  O  O17  1  0.000  0.061  0.094  1.0
  O  O18  1  0.500  0.939  0.594  1.0
  O  O19  1  0.500  0.936  0.909  1.0
  O  O20  1  0.000  0.463  0.353  1.0
  O  O21  1  0.000  0.470  0.148  1.0
  O  O22  1  0.500  0.530  0.648  1.0
  O  O23  1  0.500  0.537  0.853  1.0
  O  O24  1  0.000  0.237  0.904  1.0
  O  O25  1  0.000  0.240  0.594  1.0
  O  O26  1  0.500  0.760  0.094  1.0
  O  O27  1  0.500  0.763  0.404  1.0
[/CIF]
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