The structure described by TiO crystallizes in the triclinic P-1 space group. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(11), one O(4), one O(5), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(11)O5 square pyramids,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(12)O5 square pyramid, edges with two equivalent Ti(10)O5 square pyramids, edges with two equivalent Ti(4)O5 square pyramids, edges with two equivalent Ti(5)O5 square pyramids, and edges with two equivalent Ti(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 9-17°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(4)O5 square pyramids, edges with two equivalent Ti(3)O6 octahedra, edges with four equivalent Ti(6)O6 octahedra, edges with four equivalent Ti(7)O6 octahedra, and edges with two equivalent Ti(5)O5 square pyramids. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ti(5)O5 square pyramids, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Ti(6)O6 octahedra, edges with four equivalent Ti(7)O6 octahedra, and edges with two equivalent Ti(4)O5 square pyramids. The corner-sharing octahedra are not tilted. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form TiO5 square pyramids that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Ti(10)O5 square pyramid,  a cornercorner with one Ti(5)O5 square pyramid,  a cornercorner with one Ti(9)O5 square pyramid, corners with two equivalent Ti(4)O5 square pyramids,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and  an edgeedge with one Ti(5)O5 square pyramid. The corner-sharing octahedral tilt angles range from 17-19°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form TiO5 square pyramids that share corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Ti(10)O5 square pyramid,  a cornercorner with one Ti(4)O5 square pyramid,  a cornercorner with one Ti(9)O5 square pyramid, corners with two equivalent Ti(5)O5 square pyramids,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and  an edgeedge with one Ti(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 16-19°. In the sixth Ti site, Ti(6) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(7)O6 octahedra, edges with two equivalent Ti(4)O5 square pyramids, and edges with two equivalent Ti(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-17°. In the seventh Ti site, Ti(7) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(7)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(4)O5 square pyramids, and edges with two equivalent Ti(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth Ti site, Ti(8) is bonded in a square co-planar geometry to two equivalent O(8) and two equivalent O(9) atoms. In the ninth Ti site, Ti(9) is bonded to one O(3), one O(8), one O(9), and two equivalent O(10) atoms to form TiO5 square pyramids that share  a cornercorner with one Ti(10)O5 square pyramid,  a cornercorner with one Ti(4)O5 square pyramid,  a cornercorner with one Ti(5)O5 square pyramid, corners with two equivalent Ti(9)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(10)O5 square pyramid, edges with two equivalent Ti(11)O5 square pyramids, and edges with two equivalent Ti(12)O5 square pyramids. In the tenth Ti site, Ti(10) is bonded to one O(3), one O(8), one O(9), and two equivalent O(11) atoms to form TiO5 square pyramids that share  a cornercorner with one Ti(4)O5 square pyramid,  a cornercorner with one Ti(5)O5 square pyramid,  a cornercorner with one Ti(9)O5 square pyramid, corners with two equivalent Ti(10)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(9)O5 square pyramid, edges with two equivalent Ti(11)O5 square pyramids, and edges with two equivalent Ti(12)O5 square pyramids. In the eleventh Ti site, Ti(11) is bonded to one O(10), one O(11), one O(12), and two equivalent O(8) atoms to form TiO5 square pyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(12)O5 square pyramids, corners with three equivalent Ti(11)O5 square pyramids,  an edgeedge with one Ti(12)O5 square pyramid, edges with two equivalent Ti(10)O5 square pyramids, and edges with two equivalent Ti(9)O5 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the twelfth Ti site, Ti(12) is bonded to one O(10), one O(11), one O(12), and two equivalent O(9) atoms to form TiO5 square pyramids that share corners with two equivalent Ti(11)O5 square pyramids, corners with three equivalent Ti(12)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(11)O5 square pyramid, edges with two equivalent Ti(10)O5 square pyramids, and edges with two equivalent Ti(9)O5 square pyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ti(2), one Ti(3), one Ti(4), one Ti(5), and two equivalent Ti(6) atoms to form OTi6 octahedra that share corners with two equivalent O(3)Ti6 octahedra, corners with four equivalent O(1)Ti6 octahedra, edges with two equivalent O(6)Ti6 octahedra, edges with two equivalent O(7)Ti6 octahedra, edges with three equivalent O(2)Ti6 octahedra, edges with two equivalent O(4)Ti5 square pyramids, and edges with two equivalent O(5)Ti5 square pyramids. The corner-sharing octahedral tilt angles range from 0-17°. In the second O site, O(2) is bonded to one Ti(2), one Ti(3), one Ti(4), one Ti(5), and two equivalent Ti(7) atoms to form OTi6 octahedra that share corners with four equivalent O(2)Ti6 octahedra,  an edgeedge with one O(3)Ti6 octahedra, edges with two equivalent O(6)Ti6 octahedra, edges with two equivalent O(7)Ti6 octahedra, edges with three equivalent O(1)Ti6 octahedra, edges with two equivalent O(4)Ti5 square pyramids, and edges with two equivalent O(5)Ti5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Ti(10), one Ti(4), one Ti(5), one Ti(9), and two equivalent Ti(1) atoms to form OTi6 octahedra that share corners with two equivalent O(1)Ti6 octahedra, corners with two equivalent O(3)Ti6 octahedra, corners with two equivalent O(8)Ti5 square pyramids,  an edgeedge with one O(2)Ti6 octahedra,  an edgeedge with one O(9)Ti5 square pyramid, edges with two equivalent O(10)Ti5 square pyramids, edges with two equivalent O(11)Ti5 square pyramids, edges with two equivalent O(4)Ti5 square pyramids, and edges with two equivalent O(5)Ti5 square pyramids. The corner-sharing octahedral tilt angles range from 9-17°. In the fourth O site, O(4) is bonded to one Ti(1), one Ti(6), one Ti(7), and two equivalent Ti(4) atoms to form OTi5 square pyramids that share corners with two equivalent O(6)Ti6 octahedra,  a cornercorner with one O(10)Ti5 square pyramid,  a cornercorner with one O(11)Ti5 square pyramid,  a cornercorner with one O(5)Ti5 square pyramid, corners with two equivalent O(4)Ti5 square pyramids,  an edgeedge with one O(7)Ti6 octahedra, edges with two equivalent O(1)Ti6 octahedra, edges with two equivalent O(2)Ti6 octahedra, edges with two equivalent O(3)Ti6 octahedra, and  an edgeedge with one O(5)Ti5 square pyramid. The corner-sharing octahedral tilt angles are 16°. In the fifth O site, O(5) is bonded to one Ti(1), one Ti(6), one Ti(7), and two equivalent Ti(5) atoms to form OTi5 square pyramids that share corners with two equivalent O(7)Ti6 octahedra,  a cornercorner with one O(10)Ti5 square pyramid,  a cornercorner with one O(11)Ti5 square pyramid,  a cornercorner with one O(4)Ti5 square pyramid, corners with two equivalent O(5)Ti5 square pyramids,  an edgeedge with one O(6)Ti6 octahedra, edges with two equivalent O(1)Ti6 octahedra, edges with two equivalent O(2)Ti6 octahedra, edges with two equivalent O(3)Ti6 octahedra, and  an edgeedge with one O(4)Ti5 square pyramid. The corner-sharing octahedral tilt angles range from 15-16°. In the sixth O site, O(6) is bonded to two equivalent Ti(2), two equivalent Ti(6), and two equivalent Ti(7) atoms to form OTi6 octahedra that share corners with two equivalent O(6)Ti6 octahedra, corners with four equivalent O(4)Ti5 square pyramids, edges with two equivalent O(7)Ti6 octahedra, edges with four equivalent O(1)Ti6 octahedra, edges with four equivalent O(2)Ti6 octahedra, and edges with two equivalent O(5)Ti5 square pyramids. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Ti(3), two equivalent Ti(6), and two equivalent Ti(7) atoms to form OTi6 octahedra that share corners with two equivalent O(7)Ti6 octahedra, corners with four equivalent O(5)Ti5 square pyramids, edges with two equivalent O(6)Ti6 octahedra, edges with four equivalent O(1)Ti6 octahedra, edges with four equivalent O(2)Ti6 octahedra, and edges with two equivalent O(4)Ti5 square pyramids. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to one Ti(10), one Ti(8), one Ti(9), and two equivalent Ti(11) atoms to form OTi5 square pyramids that share corners with two equivalent O(3)Ti6 octahedra, corners with two equivalent O(9)Ti5 square pyramids, corners with three equivalent O(8)Ti5 square pyramids,  an edgeedge with one O(9)Ti5 square pyramid, edges with two equivalent O(10)Ti5 square pyramids, and edges with two equivalent O(11)Ti5 square pyramids. The corner-sharing octahedral tilt angles range from 9-13°. In the ninth O site, O(9) is bonded to one Ti(10), one Ti(8), one Ti(9), and two equivalent Ti(12) atoms to form OTi5 square pyramids that share corners with two equivalent O(8)Ti5 square pyramids, corners with three equivalent O(9)Ti5 square pyramids,  an edgeedge with one O(3)Ti6 octahedra,  an edgeedge with one O(8)Ti5 square pyramid, edges with two equivalent O(10)Ti5 square pyramids, and edges with two equivalent O(11)Ti5 square pyramids. In the tenth O site, O(10) is bonded to one Ti(1), one Ti(11), one Ti(12), and two equivalent Ti(9) atoms to form OTi5 square pyramids that share  a cornercorner with one O(11)Ti5 square pyramid,  a cornercorner with one O(4)Ti5 square pyramid,  a cornercorner with one O(5)Ti5 square pyramid, corners with two equivalent O(10)Ti5 square pyramids, edges with two equivalent O(3)Ti6 octahedra,  an edgeedge with one O(11)Ti5 square pyramid, edges with two equivalent O(8)Ti5 square pyramids, and edges with two equivalent O(9)Ti5 square pyramids. In the eleventh O site, O(11) is bonded to one Ti(1), one Ti(11), one Ti(12), and two equivalent Ti(10) atoms to form OTi5 square pyramids that share  a cornercorner with one O(10)Ti5 square pyramid,  a cornercorner with one O(4)Ti5 square pyramid,  a cornercorner with one O(5)Ti5 square pyramid, corners with two equivalent O(11)Ti5 square pyramids, edges with two equivalent O(3)Ti6 octahedra,  an edgeedge with one O(10)Ti5 square pyramid, edges with two equivalent O(8)Ti5 square pyramids, and edges with two equivalent O(9)Ti5 square pyramids. In the twelfth O site, O(12) is bonded in a square co-planar geometry to two equivalent Ti(11) and two equivalent Ti(12) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.280
_cell_length_b   5.829
_cell_length_c   18.062
_cell_angle_alpha   89.531
_cell_angle_beta   89.860
_cell_angle_gamma   89.752
_symmetry_Int_Tables_number   1
_cell_volume   450.649
_cell_formula_units_Z   21
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  0.968  0.262  0.756  1.0
  Ti  Ti1  1  0.500  0.000  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.531  0.497  0.667  1.0
  Ti  Ti4  1  0.527  0.989  0.669  1.0
  Ti  Ti5  1  0.032  0.738  0.244  1.0
  Ti  Ti6  1  0.052  0.249  0.408  1.0
  Ti  Ti7  1  0.059  0.752  0.413  1.0
  Ti  Ti8  1  0.941  0.248  0.587  1.0
  Ti  Ti9  1  0.948  0.751  0.592  1.0
  Ti  Ti10  1  0.500  0.500  0.000  1.0
  Ti  Ti11  1  0.473  0.985  0.161  1.0
  Ti  Ti12  1  0.473  0.499  0.170  1.0
  Ti  Ti13  1  0.473  0.011  0.331  1.0
  Ti  Ti14  1  0.469  0.503  0.333  1.0
  Ti  Ti15  1  0.005  0.754  0.919  1.0
  Ti  Ti16  1  0.007  0.253  0.924  1.0
  Ti  Ti17  1  0.993  0.747  0.076  1.0
  Ti  Ti18  1  0.995  0.246  0.081  1.0
  Ti  Ti19  1  0.527  0.501  0.830  1.0
  Ti  Ti20  1  0.527  0.015  0.839  1.0
  O  O21  1  0.444  0.748  0.586  1.0
  O  O22  1  0.431  0.246  0.584  1.0
  O  O23  1  0.473  0.241  0.749  1.0
  O  O24  1  0.975  0.507  0.330  1.0
  O  O25  1  0.980  0.995  0.327  1.0
  O  O26  1  0.000  0.000  0.500  1.0
  O  O27  1  0.000  0.500  0.500  1.0
  O  O28  1  0.020  0.005  0.673  1.0
  O  O29  1  0.025  0.493  0.670  1.0
  O  O30  1  0.492  0.251  0.084  1.0
  O  O31  1  0.493  0.744  0.079  1.0
  O  O32  1  0.527  0.759  0.251  1.0
  O  O33  1  0.569  0.754  0.416  1.0
  O  O34  1  0.556  0.252  0.414  1.0
  O  O35  1  0.025  0.010  0.838  1.0
  O  O36  1  0.024  0.506  0.837  1.0
  O  O37  1  0.000  0.000  0.000  1.0
  O  O38  1  0.976  0.494  0.163  1.0
  O  O39  1  0.975  0.990  0.162  1.0
  O  O40  1  0.507  0.256  0.921  1.0
  O  O41  1  0.508  0.749  0.916  1.0
[/CIF]
.
The structure described by TiO crystallizes in the triclinic P-1 space group. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(11), one O(4), one O(5), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(11)O5 square pyramids,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(12)O5 square pyramid, edges with two equivalent Ti(10)O5 square pyramids, edges with two equivalent Ti(4)O5 square pyramids, edges with two equivalent Ti(5)O5 square pyramids, and edges with two equivalent Ti(9)O5 square pyramids. The corner-sharing octahedral tilt angles range from 9-17°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Ti(4)O5 square pyramids, edges with two equivalent Ti(3)O6 octahedra, edges with four equivalent Ti(6)O6 octahedra, edges with four equivalent Ti(7)O6 octahedra, and edges with two equivalent Ti(5)O5 square pyramids. The corner-sharing octahedra are not tilted. In the third Ti site, Ti(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(3)O6 octahedra, corners with four equivalent Ti(5)O5 square pyramids, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Ti(6)O6 octahedra, edges with four equivalent Ti(7)O6 octahedra, and edges with two equivalent Ti(4)O5 square pyramids. The corner-sharing octahedra are not tilted. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(2), one O(3), and two equivalent O(4) atoms to form TiO5 square pyramids that share corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Ti(10)O5 square pyramid,  a cornercorner with one Ti(5)O5 square pyramid,  a cornercorner with one Ti(9)O5 square pyramid, corners with two equivalent Ti(4)O5 square pyramids,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and  an edgeedge with one Ti(5)O5 square pyramid. The corner-sharing octahedral tilt angles range from 17-19°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(2), one O(3), and two equivalent O(5) atoms to form TiO5 square pyramids that share corners with two equivalent Ti(3)O6 octahedra,  a cornercorner with one Ti(10)O5 square pyramid,  a cornercorner with one Ti(4)O5 square pyramid,  a cornercorner with one Ti(9)O5 square pyramid, corners with two equivalent Ti(5)O5 square pyramids,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(7)O6 octahedra, and  an edgeedge with one Ti(4)O5 square pyramid. The corner-sharing octahedral tilt angles range from 16-19°. In the sixth Ti site, Ti(6) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with four equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(7)O6 octahedra, edges with two equivalent Ti(4)O5 square pyramids, and edges with two equivalent Ti(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-17°. In the seventh Ti site, Ti(7) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with four equivalent Ti(7)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(6)O6 octahedra, edges with two equivalent Ti(4)O5 square pyramids, and edges with two equivalent Ti(5)O5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the eighth Ti site, Ti(8) is bonded in a square co-planar geometry to two equivalent O(8) and two equivalent O(9) atoms. In the ninth Ti site, Ti(9) is bonded to one O(3), one O(8), one O(9), and two equivalent O(10) atoms to form TiO5 square pyramids that share  a cornercorner with one Ti(10)O5 square pyramid,  a cornercorner with one Ti(4)O5 square pyramid,  a cornercorner with one Ti(5)O5 square pyramid, corners with two equivalent Ti(9)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(10)O5 square pyramid, edges with two equivalent Ti(11)O5 square pyramids, and edges with two equivalent Ti(12)O5 square pyramids. In the tenth Ti site, Ti(10) is bonded to one O(3), one O(8), one O(9), and two equivalent O(11) atoms to form TiO5 square pyramids that share  a cornercorner with one Ti(4)O5 square pyramid,  a cornercorner with one Ti(5)O5 square pyramid,  a cornercorner with one Ti(9)O5 square pyramid, corners with two equivalent Ti(10)O5 square pyramids, edges with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(9)O5 square pyramid, edges with two equivalent Ti(11)O5 square pyramids, and edges with two equivalent Ti(12)O5 square pyramids. In the eleventh Ti site, Ti(11) is bonded to one O(10), one O(11), one O(12), and two equivalent O(8) atoms to form TiO5 square pyramids that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(12)O5 square pyramids, corners with three equivalent Ti(11)O5 square pyramids,  an edgeedge with one Ti(12)O5 square pyramid, edges with two equivalent Ti(10)O5 square pyramids, and edges with two equivalent Ti(9)O5 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the twelfth Ti site, Ti(12) is bonded to one O(10), one O(11), one O(12), and two equivalent O(9) atoms to form TiO5 square pyramids that share corners with two equivalent Ti(11)O5 square pyramids, corners with three equivalent Ti(12)O5 square pyramids,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(11)O5 square pyramid, edges with two equivalent Ti(10)O5 square pyramids, and edges with two equivalent Ti(9)O5 square pyramids. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Ti(2), one Ti(3), one Ti(4), one Ti(5), and two equivalent Ti(6) atoms to form OTi6 octahedra that share corners with two equivalent O(3)Ti6 octahedra, corners with four equivalent O(1)Ti6 octahedra, edges with two equivalent O(6)Ti6 octahedra, edges with two equivalent O(7)Ti6 octahedra, edges with three equivalent O(2)Ti6 octahedra, edges with two equivalent O(4)Ti5 square pyramids, and edges with two equivalent O(5)Ti5 square pyramids. The corner-sharing octahedral tilt angles range from 0-17°. In the second O site, O(2) is bonded to one Ti(2), one Ti(3), one Ti(4), one Ti(5), and two equivalent Ti(7) atoms to form OTi6 octahedra that share corners with four equivalent O(2)Ti6 octahedra,  an edgeedge with one O(3)Ti6 octahedra, edges with two equivalent O(6)Ti6 octahedra, edges with two equivalent O(7)Ti6 octahedra, edges with three equivalent O(1)Ti6 octahedra, edges with two equivalent O(4)Ti5 square pyramids, and edges with two equivalent O(5)Ti5 square pyramids. The corner-sharing octahedral tilt angles range from 0-3°. In the third O site, O(3) is bonded to one Ti(10), one Ti(4), one Ti(5), one Ti(9), and two equivalent Ti(1) atoms to form OTi6 octahedra that share corners with two equivalent O(1)Ti6 octahedra, corners with two equivalent O(3)Ti6 octahedra, corners with two equivalent O(8)Ti5 square pyramids,  an edgeedge with one O(2)Ti6 octahedra,  an edgeedge with one O(9)Ti5 square pyramid, edges with two equivalent O(10)Ti5 square pyramids, edges with two equivalent O(11)Ti5 square pyramids, edges with two equivalent O(4)Ti5 square pyramids, and edges with two equivalent O(5)Ti5 square pyramids. The corner-sharing octahedral tilt angles range from 9-17°. In the fourth O site, O(4) is bonded to one Ti(1), one Ti(6), one Ti(7), and two equivalent Ti(4) atoms to form OTi5 square pyramids that share corners with two equivalent O(6)Ti6 octahedra,  a cornercorner with one O(10)Ti5 square pyramid,  a cornercorner with one O(11)Ti5 square pyramid,  a cornercorner with one O(5)Ti5 square pyramid, corners with two equivalent O(4)Ti5 square pyramids,  an edgeedge with one O(7)Ti6 octahedra, edges with two equivalent O(1)Ti6 octahedra, edges with two equivalent O(2)Ti6 octahedra, edges with two equivalent O(3)Ti6 octahedra, and  an edgeedge with one O(5)Ti5 square pyramid. The corner-sharing octahedral tilt angles are 16°. In the fifth O site, O(5) is bonded to one Ti(1), one Ti(6), one Ti(7), and two equivalent Ti(5) atoms to form OTi5 square pyramids that share corners with two equivalent O(7)Ti6 octahedra,  a cornercorner with one O(10)Ti5 square pyramid,  a cornercorner with one O(11)Ti5 square pyramid,  a cornercorner with one O(4)Ti5 square pyramid, corners with two equivalent O(5)Ti5 square pyramids,  an edgeedge with one O(6)Ti6 octahedra, edges with two equivalent O(1)Ti6 octahedra, edges with two equivalent O(2)Ti6 octahedra, edges with two equivalent O(3)Ti6 octahedra, and  an edgeedge with one O(4)Ti5 square pyramid. The corner-sharing octahedral tilt angles range from 15-16°. In the sixth O site, O(6) is bonded to two equivalent Ti(2), two equivalent Ti(6), and two equivalent Ti(7) atoms to form OTi6 octahedra that share corners with two equivalent O(6)Ti6 octahedra, corners with four equivalent O(4)Ti5 square pyramids, edges with two equivalent O(7)Ti6 octahedra, edges with four equivalent O(1)Ti6 octahedra, edges with four equivalent O(2)Ti6 octahedra, and edges with two equivalent O(5)Ti5 square pyramids. The corner-sharing octahedra are not tilted. In the seventh O site, O(7) is bonded to two equivalent Ti(3), two equivalent Ti(6), and two equivalent Ti(7) atoms to form OTi6 octahedra that share corners with two equivalent O(7)Ti6 octahedra, corners with four equivalent O(5)Ti5 square pyramids, edges with two equivalent O(6)Ti6 octahedra, edges with four equivalent O(1)Ti6 octahedra, edges with four equivalent O(2)Ti6 octahedra, and edges with two equivalent O(4)Ti5 square pyramids. The corner-sharing octahedra are not tilted. In the eighth O site, O(8) is bonded to one Ti(10), one Ti(8), one Ti(9), and two equivalent Ti(11) atoms to form OTi5 square pyramids that share corners with two equivalent O(3)Ti6 octahedra, corners with two equivalent O(9)Ti5 square pyramids, corners with three equivalent O(8)Ti5 square pyramids,  an edgeedge with one O(9)Ti5 square pyramid, edges with two equivalent O(10)Ti5 square pyramids, and edges with two equivalent O(11)Ti5 square pyramids. The corner-sharing octahedral tilt angles range from 9-13°. In the ninth O site, O(9) is bonded to one Ti(10), one Ti(8), one Ti(9), and two equivalent Ti(12) atoms to form OTi5 square pyramids that share corners with two equivalent O(8)Ti5 square pyramids, corners with three equivalent O(9)Ti5 square pyramids,  an edgeedge with one O(3)Ti6 octahedra,  an edgeedge with one O(8)Ti5 square pyramid, edges with two equivalent O(10)Ti5 square pyramids, and edges with two equivalent O(11)Ti5 square pyramids. In the tenth O site, O(10) is bonded to one Ti(1), one Ti(11), one Ti(12), and two equivalent Ti(9) atoms to form OTi5 square pyramids that share  a cornercorner with one O(11)Ti5 square pyramid,  a cornercorner with one O(4)Ti5 square pyramid,  a cornercorner with one O(5)Ti5 square pyramid, corners with two equivalent O(10)Ti5 square pyramids, edges with two equivalent O(3)Ti6 octahedra,  an edgeedge with one O(11)Ti5 square pyramid, edges with two equivalent O(8)Ti5 square pyramids, and edges with two equivalent O(9)Ti5 square pyramids. In the eleventh O site, O(11) is bonded to one Ti(1), one Ti(11), one Ti(12), and two equivalent Ti(10) atoms to form OTi5 square pyramids that share  a cornercorner with one O(10)Ti5 square pyramid,  a cornercorner with one O(4)Ti5 square pyramid,  a cornercorner with one O(5)Ti5 square pyramid, corners with two equivalent O(11)Ti5 square pyramids, edges with two equivalent O(3)Ti6 octahedra,  an edgeedge with one O(10)Ti5 square pyramid, edges with two equivalent O(8)Ti5 square pyramids, and edges with two equivalent O(9)Ti5 square pyramids. In the twelfth O site, O(12) is bonded in a square co-planar geometry to two equivalent Ti(11) and two equivalent Ti(12) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.280
_cell_length_b   5.829
_cell_length_c   18.062
_cell_angle_alpha   89.531
_cell_angle_beta   89.860
_cell_angle_gamma   89.752
_symmetry_Int_Tables_number   1
_cell_volume   450.649
_cell_formula_units_Z   21
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  0.968  0.262  0.756  1.0
  Ti  Ti1  1  0.500  0.000  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.500  1.0
  Ti  Ti3  1  0.531  0.497  0.667  1.0
  Ti  Ti4  1  0.527  0.989  0.669  1.0
  Ti  Ti5  1  0.032  0.738  0.244  1.0
  Ti  Ti6  1  0.052  0.249  0.408  1.0
  Ti  Ti7  1  0.059  0.752  0.413  1.0
  Ti  Ti8  1  0.941  0.248  0.587  1.0
  Ti  Ti9  1  0.948  0.751  0.592  1.0
  Ti  Ti10  1  0.500  0.500  0.000  1.0
  Ti  Ti11  1  0.473  0.985  0.161  1.0
  Ti  Ti12  1  0.473  0.499  0.170  1.0
  Ti  Ti13  1  0.473  0.011  0.331  1.0
  Ti  Ti14  1  0.469  0.503  0.333  1.0
  Ti  Ti15  1  0.005  0.754  0.919  1.0
  Ti  Ti16  1  0.007  0.253  0.924  1.0
  Ti  Ti17  1  0.993  0.747  0.076  1.0
  Ti  Ti18  1  0.995  0.246  0.081  1.0
  Ti  Ti19  1  0.527  0.501  0.830  1.0
  Ti  Ti20  1  0.527  0.015  0.839  1.0
  O  O21  1  0.444  0.748  0.586  1.0
  O  O22  1  0.431  0.246  0.584  1.0
  O  O23  1  0.473  0.241  0.749  1.0
  O  O24  1  0.975  0.507  0.330  1.0
  O  O25  1  0.980  0.995  0.327  1.0
  O  O26  1  0.000  0.000  0.500  1.0
  O  O27  1  0.000  0.500  0.500  1.0
  O  O28  1  0.020  0.005  0.673  1.0
  O  O29  1  0.025  0.493  0.670  1.0
  O  O30  1  0.492  0.251  0.084  1.0
  O  O31  1  0.493  0.744  0.079  1.0
  O  O32  1  0.527  0.759  0.251  1.0
  O  O33  1  0.569  0.754  0.416  1.0
  O  O34  1  0.556  0.252  0.414  1.0
  O  O35  1  0.025  0.010  0.838  1.0
  O  O36  1  0.024  0.506  0.837  1.0
  O  O37  1  0.000  0.000  0.000  1.0
  O  O38  1  0.976  0.494  0.163  1.0
  O  O39  1  0.975  0.990  0.162  1.0
  O  O40  1  0.507  0.256  0.921  1.0
  O  O41  1  0.508  0.749  0.916  1.0
[/CIF]
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