The material structure described by KTi3AlO8 crystallizes in the triclinic P1 space group. K(1) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Ti site, Ti(2) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Ti site, Ti(3) is bonded to one O(1), one O(8), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. Al(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(3) and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), two equivalent Ti(1), and one Al(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Ti(1), and two equivalent Al(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Ti(2), and two equivalent Ti(3) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one K(1), one Ti(3), and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_KTi3AlO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.972
_cell_length_b   7.295
_cell_length_c   7.313
_cell_angle_alpha   92.431
_cell_angle_beta   101.667
_cell_angle_gamma   78.172
_symmetry_Int_Tables_number   1
_cell_volume   151.983
_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  0.150  0.006  0.005  1.0
  Ti  Ti1  1  0.327  0.512  0.169  1.0
  Ti  Ti2  1  0.863  0.805  0.524  1.0
  Ti  Ti3  1  0.146  0.185  0.489  1.0
  Al  Al4  1  0.675  0.484  0.816  1.0
  O  O5  1  0.970  0.374  0.291  1.0
  O  O6  1  0.053  0.620  0.707  1.0
  O  O7  1  0.676  0.299  0.629  1.0
  O  O8  1  0.342  0.709  0.373  1.0
  O  O9  1  0.711  0.643  0.043  1.0
  O  O10  1  0.306  0.362  0.947  1.0
  O  O11  1  0.669  0.053  0.362  1.0
  O  O12  1  0.360  0.949  0.646  1.0
[/CIF]
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The material structure described by KTi3AlO8 crystallizes in the triclinic P1 space group. K(1) is bonded in a 4-coordinate geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second Ti site, Ti(2) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the third Ti site, Ti(3) is bonded to one O(1), one O(8), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. Al(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(3) and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one K(1), two equivalent Ti(1), and one Al(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Ti(1), and two equivalent Al(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one K(1), one Ti(2), and two equivalent Ti(3) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one K(1), one Ti(3), and two equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_KTi3AlO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.972
_cell_length_b   7.295
_cell_length_c   7.313
_cell_angle_alpha   92.431
_cell_angle_beta   101.667
_cell_angle_gamma   78.172
_symmetry_Int_Tables_number   1
_cell_volume   151.983
_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  0.150  0.006  0.005  1.0
  Ti  Ti1  1  0.327  0.512  0.169  1.0
  Ti  Ti2  1  0.863  0.805  0.524  1.0
  Ti  Ti3  1  0.146  0.185  0.489  1.0
  Al  Al4  1  0.675  0.484  0.816  1.0
  O  O5  1  0.970  0.374  0.291  1.0
  O  O6  1  0.053  0.620  0.707  1.0
  O  O7  1  0.676  0.299  0.629  1.0
  O  O8  1  0.342  0.709  0.373  1.0
  O  O9  1  0.711  0.643  0.043  1.0
  O  O10  1  0.306  0.362  0.947  1.0
  O  O11  1  0.669  0.053  0.362  1.0
  O  O12  1  0.360  0.949  0.646  1.0
[/CIF]
.