The structure described by CsTi8O16 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Ti site, Ti(3) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cs(1), one Ti(1), and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cs(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cs(1), one Ti(3), and two equivalent Ti(4) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Cs(1), one Ti(4), and two equivalent Ti(3) atoms. is represented by the CIF file [CIF]
data_CsTi8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.804
_cell_length_b   10.804
_cell_length_c   14.678
_cell_angle_alpha   47.195
_cell_angle_beta   47.195
_cell_angle_gamma   32.054
_symmetry_Int_Tables_number   1
_cell_volume   643.024
_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  0.657  0.343  0.750  1.0
  Cs  Cs1  1  0.343  0.657  0.250  1.0
  Ti  Ti2  1  0.884  0.634  0.901  1.0
  Ti  Ti3  1  0.380  0.129  0.903  1.0
  Ti  Ti4  1  0.620  0.871  0.097  1.0
  Ti  Ti5  1  0.116  0.366  0.099  1.0
  Ti  Ti6  1  0.467  0.718  0.911  1.0
  Ti  Ti7  1  0.718  0.467  0.411  1.0
  Ti  Ti8  1  0.964  0.216  0.920  1.0
  Ti  Ti9  1  0.216  0.964  0.420  1.0
  Ti  Ti10  1  0.036  0.784  0.080  1.0
  Ti  Ti11  1  0.784  0.036  0.580  1.0
  Ti  Ti12  1  0.533  0.282  0.089  1.0
  Ti  Ti13  1  0.282  0.533  0.589  1.0
  Ti  Ti14  1  0.634  0.884  0.401  1.0
  Ti  Ti15  1  0.129  0.380  0.403  1.0
  Ti  Ti16  1  0.871  0.620  0.597  1.0
  Ti  Ti17  1  0.366  0.116  0.599  1.0
  O  O18  1  0.691  0.941  0.908  1.0
  O  O19  1  0.192  0.440  0.908  1.0
  O  O20  1  0.439  0.191  0.083  1.0
  O  O21  1  0.938  0.689  0.085  1.0
  O  O22  1  0.062  0.311  0.915  1.0
  O  O23  1  0.561  0.809  0.917  1.0
  O  O24  1  0.808  0.560  0.092  1.0
  O  O25  1  0.309  0.059  0.092  1.0
  O  O26  1  0.273  0.024  0.788  1.0
  O  O27  1  0.024  0.273  0.288  1.0
  O  O28  1  0.775  0.520  0.788  1.0
  O  O29  1  0.520  0.775  0.288  1.0
  O  O30  1  0.900  0.152  0.539  1.0
  O  O31  1  0.152  0.900  0.039  1.0
  O  O32  1  0.402  0.649  0.541  1.0
  O  O33  1  0.649  0.402  0.041  1.0
  O  O34  1  0.351  0.598  0.959  1.0
  O  O35  1  0.598  0.351  0.459  1.0
  O  O36  1  0.100  0.848  0.461  1.0
  O  O37  1  0.848  0.100  0.961  1.0
  O  O38  1  0.480  0.225  0.712  1.0
  O  O39  1  0.225  0.480  0.212  1.0
  O  O40  1  0.727  0.976  0.212  1.0
  O  O41  1  0.976  0.727  0.712  1.0
  O  O42  1  0.941  0.691  0.408  1.0
  O  O43  1  0.440  0.192  0.408  1.0
  O  O44  1  0.191  0.439  0.583  1.0
  O  O45  1  0.689  0.938  0.585  1.0
  O  O46  1  0.311  0.062  0.415  1.0
  O  O47  1  0.809  0.561  0.417  1.0
  O  O48  1  0.560  0.808  0.592  1.0
  O  O49  1  0.059  0.309  0.592  1.0
[/CIF]
.
The structure described by CsTi8O16 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(7), and two equivalent O(8) atoms. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(4), one O(6), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Ti site, Ti(3) is bonded to one O(3), one O(5), one O(6), one O(7), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-50°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cs(1), one Ti(1), and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Cs(1), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Cs(1), one Ti(3), and two equivalent Ti(4) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Cs(1), one Ti(4), and two equivalent Ti(3) atoms. is represented by the CIF file [CIF]
data_CsTi8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.804
_cell_length_b   10.804
_cell_length_c   14.678
_cell_angle_alpha   47.195
_cell_angle_beta   47.195
_cell_angle_gamma   32.054
_symmetry_Int_Tables_number   1
_cell_volume   643.024
_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  0.657  0.343  0.750  1.0
  Cs  Cs1  1  0.343  0.657  0.250  1.0
  Ti  Ti2  1  0.884  0.634  0.901  1.0
  Ti  Ti3  1  0.380  0.129  0.903  1.0
  Ti  Ti4  1  0.620  0.871  0.097  1.0
  Ti  Ti5  1  0.116  0.366  0.099  1.0
  Ti  Ti6  1  0.467  0.718  0.911  1.0
  Ti  Ti7  1  0.718  0.467  0.411  1.0
  Ti  Ti8  1  0.964  0.216  0.920  1.0
  Ti  Ti9  1  0.216  0.964  0.420  1.0
  Ti  Ti10  1  0.036  0.784  0.080  1.0
  Ti  Ti11  1  0.784  0.036  0.580  1.0
  Ti  Ti12  1  0.533  0.282  0.089  1.0
  Ti  Ti13  1  0.282  0.533  0.589  1.0
  Ti  Ti14  1  0.634  0.884  0.401  1.0
  Ti  Ti15  1  0.129  0.380  0.403  1.0
  Ti  Ti16  1  0.871  0.620  0.597  1.0
  Ti  Ti17  1  0.366  0.116  0.599  1.0
  O  O18  1  0.691  0.941  0.908  1.0
  O  O19  1  0.192  0.440  0.908  1.0
  O  O20  1  0.439  0.191  0.083  1.0
  O  O21  1  0.938  0.689  0.085  1.0
  O  O22  1  0.062  0.311  0.915  1.0
  O  O23  1  0.561  0.809  0.917  1.0
  O  O24  1  0.808  0.560  0.092  1.0
  O  O25  1  0.309  0.059  0.092  1.0
  O  O26  1  0.273  0.024  0.788  1.0
  O  O27  1  0.024  0.273  0.288  1.0
  O  O28  1  0.775  0.520  0.788  1.0
  O  O29  1  0.520  0.775  0.288  1.0
  O  O30  1  0.900  0.152  0.539  1.0
  O  O31  1  0.152  0.900  0.039  1.0
  O  O32  1  0.402  0.649  0.541  1.0
  O  O33  1  0.649  0.402  0.041  1.0
  O  O34  1  0.351  0.598  0.959  1.0
  O  O35  1  0.598  0.351  0.459  1.0
  O  O36  1  0.100  0.848  0.461  1.0
  O  O37  1  0.848  0.100  0.961  1.0
  O  O38  1  0.480  0.225  0.712  1.0
  O  O39  1  0.225  0.480  0.212  1.0
  O  O40  1  0.727  0.976  0.212  1.0
  O  O41  1  0.976  0.727  0.712  1.0
  O  O42  1  0.941  0.691  0.408  1.0
  O  O43  1  0.440  0.192  0.408  1.0
  O  O44  1  0.191  0.439  0.583  1.0
  O  O45  1  0.689  0.938  0.585  1.0
  O  O46  1  0.311  0.062  0.415  1.0
  O  O47  1  0.809  0.561  0.417  1.0
  O  O48  1  0.560  0.808  0.592  1.0
  O  O49  1  0.059  0.309  0.592  1.0
[/CIF]
.