The crystal structure described by Ti17(NO4)6 crystallizes in the monoclinic C2 space group. There are nine inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(2), one O(1), one O(12), one O(2), one O(4), and one O(6) atom to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 26-49°. In the second Ti site, Ti(2) is bonded to one N(1), one O(1), one O(3), one O(4), one O(7), and one O(8) atom to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 26-53°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one N(2), one N(4), one O(1), one O(3), one O(5), and one O(6) atom. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to two equivalent N(3), two equivalent O(12), and two equivalent O(4) atoms. In the fifth Ti site, Ti(5) is bonded to one N(2), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 26-49°. In the sixth Ti site, Ti(6) is bonded to one N(3), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 26-51°. In the seventh Ti site, Ti(7) is bonded in a 6-coordinate geometry to one N(1), one N(3), one O(11), one O(7), one O(8), and one O(9) atom. In the eighth Ti site, Ti(8) is bonded to one N(4), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 30-53°. In the ninth Ti site, Ti(9) is bonded to one N(3), one O(10), one O(11), one O(12), one O(2), and one O(7) atom to form a mixture of corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 28-51°. There are four inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ti(2) and two equivalent Ti(7) atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent N(3)Ti4 trigonal pyramids, corners with two equivalent O(3)Ti4 trigonal pyramids, edges with two equivalent O(7)Ti4 trigonal pyramids, and edges with two equivalent O(8)Ti4 trigonal pyramids. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one Ti(1), one Ti(3), and one Ti(5) atom. In the third N site, N(3) is bonded to one Ti(4), one Ti(6), one Ti(7), and one Ti(9) atom to form distorted NTi4 trigonal pyramids that share  a cornercorner with one N(1)Ti4 trigonal pyramid,  a cornercorner with one N(3)Ti4 trigonal pyramid,  a cornercorner with one O(6)Ti4 trigonal pyramid,  an edgeedge with one O(7)Ti4 trigonal pyramid,  an edgeedge with one O(8)Ti4 trigonal pyramid, and edges with two equivalent O(12)Ti4 trigonal pyramids. In the fourth N site, N(4) is bonded to two equivalent Ti(3) and two equivalent Ti(8) atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent O(8)Ti4 trigonal pyramids, edges with two equivalent O(3)Ti4 trigonal pyramids, and edges with two equivalent O(6)Ti4 trigonal pyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(5), and one Ti(9) atom. In the third O site, O(3) is bonded to one Ti(2), one Ti(3), one Ti(5), and one Ti(8) atom to form OTi4 trigonal pyramids that share  a cornercorner with one N(1)Ti4 trigonal pyramid, corners with two equivalent O(6)Ti4 trigonal pyramids,  an edgeedge with one N(4)Ti4 trigonal pyramid,  an edgeedge with one O(7)Ti4 trigonal pyramid, and  an edgeedge with one O(8)Ti4 trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted T-shaped 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 non-coplanar geometry to one Ti(3), one Ti(5), and one Ti(6) atom. In the sixth O site, O(6) is bonded to one Ti(1), one Ti(3), one Ti(6), and one Ti(8) atom to form OTi4 trigonal pyramids that share  a cornercorner with one N(3)Ti4 trigonal pyramid, corners with two equivalent O(3)Ti4 trigonal pyramids,  an edgeedge with one N(4)Ti4 trigonal pyramid,  an edgeedge with one O(12)Ti4 trigonal pyramid, and  an edgeedge with one O(8)Ti4 trigonal pyramid. In the seventh O site, O(7) is bonded to one Ti(2), one Ti(5), one Ti(7), and one Ti(9) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(12)Ti4 trigonal pyramid, corners with two equivalent O(8)Ti4 trigonal pyramids,  an edgeedge with one N(1)Ti4 trigonal pyramid,  an edgeedge with one N(3)Ti4 trigonal pyramid, and  an edgeedge with one O(3)Ti4 trigonal pyramid. In the eighth O site, O(8) is bonded to one Ti(2), one Ti(6), one Ti(7), and one Ti(8) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one N(4)Ti4 trigonal pyramid,  a cornercorner with one O(12)Ti4 trigonal pyramid, corners with two equivalent O(7)Ti4 trigonal pyramids,  an edgeedge with one N(1)Ti4 trigonal pyramid,  an edgeedge with one N(3)Ti4 trigonal pyramid,  an edgeedge with one O(3)Ti4 trigonal pyramid, and  an edgeedge with one O(6)Ti4 trigonal pyramid. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ti(5), one Ti(6), and one Ti(7) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Ti(8) and one Ti(9) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Ti(7), one Ti(8), and one Ti(9) atom. In the twelfth O site, O(12) is bonded to one Ti(1), one Ti(4), one Ti(6), and one Ti(9) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(12)Ti4 trigonal pyramid,  a cornercorner with one O(7)Ti4 trigonal pyramid,  a cornercorner with one O(8)Ti4 trigonal pyramid,  an edgeedge with one O(6)Ti4 trigonal pyramid, and edges with two equivalent N(3)Ti4 trigonal pyramids. is represented by the CIF file [CIF]
data_Ti17(NO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.502
_cell_length_b   7.502
_cell_length_c   10.737
_cell_angle_alpha   74.211
_cell_angle_beta   74.211
_cell_angle_gamma   80.281
_symmetry_Int_Tables_number   1
_cell_volume   556.537
_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
  Ti  Ti0  1  0.713  0.498  0.673  1.0
  Ti  Ti1  1  0.948  0.170  0.822  1.0
  Ti  Ti2  1  0.830  0.052  0.178  1.0
  Ti  Ti3  1  0.782  0.889  0.500  1.0
  Ti  Ti4  1  0.502  0.287  0.327  1.0
  Ti  Ti5  1  0.554  0.446  0.000  1.0
  Ti  Ti6  1  0.388  0.171  0.673  1.0
  Ti  Ti7  1  0.829  0.612  0.327  1.0
  Ti  Ti8  1  0.163  0.386  0.175  1.0
  Ti  Ti9  1  0.111  0.218  0.500  1.0
  Ti  Ti10  1  0.884  0.779  0.001  1.0
  Ti  Ti11  1  0.221  0.116  0.999  1.0
  Ti  Ti12  1  0.614  0.837  0.825  1.0
  Ti  Ti13  1  0.054  0.824  0.682  1.0
  Ti  Ti14  1  0.492  0.713  0.193  1.0
  Ti  Ti15  1  0.176  0.946  0.318  1.0
  Ti  Ti16  1  0.287  0.508  0.807  1.0
  N  N17  1  0.981  0.019  0.000  1.0
  N  N18  1  0.350  0.291  0.500  1.0
  N  N19  1  0.315  0.355  0.999  1.0
  N  N20  1  0.709  0.650  0.500  1.0
  N  N21  1  0.020  0.980  0.500  1.0
  N  N22  1  0.645  0.685  0.001  1.0
  O  O23  1  0.919  0.324  0.632  1.0
  O  O24  1  0.640  0.494  0.300  1.0
  O  O25  1  0.506  0.360  0.700  1.0
  O  O26  1  0.956  0.839  0.312  1.0
  O  O27  1  0.676  0.081  0.368  1.0
  O  O28  1  0.655  0.250  0.130  1.0
  O  O29  1  0.750  0.345  0.870  1.0
  O  O30  1  0.587  0.993  0.631  1.0
  O  O31  1  0.830  0.714  0.688  1.0
  O  O32  1  0.286  0.170  0.312  1.0
  O  O33  1  0.708  0.833  0.188  1.0
  O  O34  1  0.827  0.960  0.819  1.0
  O  O35  1  0.007  0.413  0.369  1.0
  O  O36  1  0.161  0.044  0.688  1.0
  O  O37  1  0.995  0.591  0.130  1.0
  O  O38  1  0.409  0.005  0.870  1.0
  O  O39  1  0.167  0.292  0.812  1.0
  O  O40  1  0.340  0.753  0.359  1.0
  O  O41  1  0.247  0.660  0.641  1.0
  O  O42  1  0.325  0.924  0.128  1.0
  O  O43  1  0.040  0.173  0.181  1.0
  O  O44  1  0.501  0.624  0.813  1.0
  O  O45  1  0.376  0.499  0.187  1.0
  O  O46  1  0.076  0.675  0.872  1.0
[/CIF]
.
The crystal structure described by Ti17(NO4)6 crystallizes in the monoclinic C2 space group. There are nine inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one N(2), one O(1), one O(12), one O(2), one O(4), and one O(6) atom to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 26-49°. In the second Ti site, Ti(2) is bonded to one N(1), one O(1), one O(3), one O(4), one O(7), and one O(8) atom to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 26-53°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one N(2), one N(4), one O(1), one O(3), one O(5), and one O(6) atom. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to two equivalent N(3), two equivalent O(12), and two equivalent O(4) atoms. In the fifth Ti site, Ti(5) is bonded to one N(2), one O(2), one O(3), one O(5), one O(7), and one O(9) atom to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 26-49°. In the sixth Ti site, Ti(6) is bonded to one N(3), one O(12), one O(5), one O(6), one O(8), and one O(9) atom to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 26-51°. In the seventh Ti site, Ti(7) is bonded in a 6-coordinate geometry to one N(1), one N(3), one O(11), one O(7), one O(8), and one O(9) atom. In the eighth Ti site, Ti(8) is bonded to one N(4), one O(10), one O(11), one O(3), one O(6), and one O(8) atom to form a mixture of distorted corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 30-53°. In the ninth Ti site, Ti(9) is bonded to one N(3), one O(10), one O(11), one O(12), one O(2), and one O(7) atom to form a mixture of corner and edge-sharing TiNO5 octahedra. The corner-sharing octahedral tilt angles range from 28-51°. There are four inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Ti(2) and two equivalent Ti(7) atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent N(3)Ti4 trigonal pyramids, corners with two equivalent O(3)Ti4 trigonal pyramids, edges with two equivalent O(7)Ti4 trigonal pyramids, and edges with two equivalent O(8)Ti4 trigonal pyramids. In the second N site, N(2) is bonded in a trigonal non-coplanar geometry to one Ti(1), one Ti(3), and one Ti(5) atom. In the third N site, N(3) is bonded to one Ti(4), one Ti(6), one Ti(7), and one Ti(9) atom to form distorted NTi4 trigonal pyramids that share  a cornercorner with one N(1)Ti4 trigonal pyramid,  a cornercorner with one N(3)Ti4 trigonal pyramid,  a cornercorner with one O(6)Ti4 trigonal pyramid,  an edgeedge with one O(7)Ti4 trigonal pyramid,  an edgeedge with one O(8)Ti4 trigonal pyramid, and edges with two equivalent O(12)Ti4 trigonal pyramids. In the fourth N site, N(4) is bonded to two equivalent Ti(3) and two equivalent Ti(8) atoms to form distorted NTi4 trigonal pyramids that share corners with two equivalent O(8)Ti4 trigonal pyramids, edges with two equivalent O(3)Ti4 trigonal pyramids, and edges with two equivalent O(6)Ti4 trigonal pyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(5), and one Ti(9) atom. In the third O site, O(3) is bonded to one Ti(2), one Ti(3), one Ti(5), and one Ti(8) atom to form OTi4 trigonal pyramids that share  a cornercorner with one N(1)Ti4 trigonal pyramid, corners with two equivalent O(6)Ti4 trigonal pyramids,  an edgeedge with one N(4)Ti4 trigonal pyramid,  an edgeedge with one O(7)Ti4 trigonal pyramid, and  an edgeedge with one O(8)Ti4 trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted T-shaped 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 non-coplanar geometry to one Ti(3), one Ti(5), and one Ti(6) atom. In the sixth O site, O(6) is bonded to one Ti(1), one Ti(3), one Ti(6), and one Ti(8) atom to form OTi4 trigonal pyramids that share  a cornercorner with one N(3)Ti4 trigonal pyramid, corners with two equivalent O(3)Ti4 trigonal pyramids,  an edgeedge with one N(4)Ti4 trigonal pyramid,  an edgeedge with one O(12)Ti4 trigonal pyramid, and  an edgeedge with one O(8)Ti4 trigonal pyramid. In the seventh O site, O(7) is bonded to one Ti(2), one Ti(5), one Ti(7), and one Ti(9) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(12)Ti4 trigonal pyramid, corners with two equivalent O(8)Ti4 trigonal pyramids,  an edgeedge with one N(1)Ti4 trigonal pyramid,  an edgeedge with one N(3)Ti4 trigonal pyramid, and  an edgeedge with one O(3)Ti4 trigonal pyramid. In the eighth O site, O(8) is bonded to one Ti(2), one Ti(6), one Ti(7), and one Ti(8) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one N(4)Ti4 trigonal pyramid,  a cornercorner with one O(12)Ti4 trigonal pyramid, corners with two equivalent O(7)Ti4 trigonal pyramids,  an edgeedge with one N(1)Ti4 trigonal pyramid,  an edgeedge with one N(3)Ti4 trigonal pyramid,  an edgeedge with one O(3)Ti4 trigonal pyramid, and  an edgeedge with one O(6)Ti4 trigonal pyramid. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ti(5), one Ti(6), and one Ti(7) atom. In the tenth O site, O(10) is bonded in a water-like geometry to one Ti(8) and one Ti(9) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Ti(7), one Ti(8), and one Ti(9) atom. In the twelfth O site, O(12) is bonded to one Ti(1), one Ti(4), one Ti(6), and one Ti(9) atom to form distorted OTi4 trigonal pyramids that share  a cornercorner with one O(12)Ti4 trigonal pyramid,  a cornercorner with one O(7)Ti4 trigonal pyramid,  a cornercorner with one O(8)Ti4 trigonal pyramid,  an edgeedge with one O(6)Ti4 trigonal pyramid, and edges with two equivalent N(3)Ti4 trigonal pyramids. is represented by the CIF file [CIF]
data_Ti17(NO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.502
_cell_length_b   7.502
_cell_length_c   10.737
_cell_angle_alpha   74.211
_cell_angle_beta   74.211
_cell_angle_gamma   80.281
_symmetry_Int_Tables_number   1
_cell_volume   556.537
_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
  Ti  Ti0  1  0.713  0.498  0.673  1.0
  Ti  Ti1  1  0.948  0.170  0.822  1.0
  Ti  Ti2  1  0.830  0.052  0.178  1.0
  Ti  Ti3  1  0.782  0.889  0.500  1.0
  Ti  Ti4  1  0.502  0.287  0.327  1.0
  Ti  Ti5  1  0.554  0.446  0.000  1.0
  Ti  Ti6  1  0.388  0.171  0.673  1.0
  Ti  Ti7  1  0.829  0.612  0.327  1.0
  Ti  Ti8  1  0.163  0.386  0.175  1.0
  Ti  Ti9  1  0.111  0.218  0.500  1.0
  Ti  Ti10  1  0.884  0.779  0.001  1.0
  Ti  Ti11  1  0.221  0.116  0.999  1.0
  Ti  Ti12  1  0.614  0.837  0.825  1.0
  Ti  Ti13  1  0.054  0.824  0.682  1.0
  Ti  Ti14  1  0.492  0.713  0.193  1.0
  Ti  Ti15  1  0.176  0.946  0.318  1.0
  Ti  Ti16  1  0.287  0.508  0.807  1.0
  N  N17  1  0.981  0.019  0.000  1.0
  N  N18  1  0.350  0.291  0.500  1.0
  N  N19  1  0.315  0.355  0.999  1.0
  N  N20  1  0.709  0.650  0.500  1.0
  N  N21  1  0.020  0.980  0.500  1.0
  N  N22  1  0.645  0.685  0.001  1.0
  O  O23  1  0.919  0.324  0.632  1.0
  O  O24  1  0.640  0.494  0.300  1.0
  O  O25  1  0.506  0.360  0.700  1.0
  O  O26  1  0.956  0.839  0.312  1.0
  O  O27  1  0.676  0.081  0.368  1.0
  O  O28  1  0.655  0.250  0.130  1.0
  O  O29  1  0.750  0.345  0.870  1.0
  O  O30  1  0.587  0.993  0.631  1.0
  O  O31  1  0.830  0.714  0.688  1.0
  O  O32  1  0.286  0.170  0.312  1.0
  O  O33  1  0.708  0.833  0.188  1.0
  O  O34  1  0.827  0.960  0.819  1.0
  O  O35  1  0.007  0.413  0.369  1.0
  O  O36  1  0.161  0.044  0.688  1.0
  O  O37  1  0.995  0.591  0.130  1.0
  O  O38  1  0.409  0.005  0.870  1.0
  O  O39  1  0.167  0.292  0.812  1.0
  O  O40  1  0.340  0.753  0.359  1.0
  O  O41  1  0.247  0.660  0.641  1.0
  O  O42  1  0.325  0.924  0.128  1.0
  O  O43  1  0.040  0.173  0.181  1.0
  O  O44  1  0.501  0.624  0.813  1.0
  O  O45  1  0.376  0.499  0.187  1.0
  O  O46  1  0.076  0.675  0.872  1.0
[/CIF]
.