The compound described by NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(16), one O(2), one O(3), one O(5), and one O(7) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-62°. In the second Ti site, Ti(2) is bonded to one O(11), one O(13), one O(2), one O(4), one O(6), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the third Ti site, Ti(3) is bonded to one O(10), one O(12), one O(15), one O(17), one O(18), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(11), one O(2), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(13), one O(15), one O(17), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the sixth Ti site, Ti(6) is bonded to one O(12), one O(14), one O(16), one O(18), one O(3), and one O(5) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(14), one O(16), one O(3), one O(5), and one O(7) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second Ni site, Ni(2) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(12), one O(14), one O(15), one O(17), and one O(18) atom to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the fifth Ni site, Ni(5) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the sixth Ni site, Ni(6) is bonded to one O(12), one O(14), one O(16), one O(17), one O(18), and one O(3) atom to form NiO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(4), one Ni(1), and one Ni(3) atom. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), one Ti(4), and one Ni(3) atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids. In the third O site, O(3) is bonded to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with three equivalent O(5)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(12)Ti2Ni2 trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(4), one Ni(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded to one Ti(1), one Ti(6), one Ni(1), and one Ni(3) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(9)Ti2Ni2 trigonal pyramid, corners with three equivalent O(3)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the sixth O site, O(6) is bonded to one Ti(2), one Ti(5), one Ni(2), and one Ni(5) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(10)Ti2Ni2 trigonal pyramids, corners with two equivalent O(9)Ti2Ni2 trigonal pyramids, corners with three equivalent O(11)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(15)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid, and edges with two equivalent O(13)Ti2Ni2 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(4), one Ni(1), and one Ni(3) atom. In the eighth O site, O(8) is bonded to one Ti(3), one Ti(5), one Ni(2), and one Ni(5) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the ninth O site, O(9) is bonded to one Ti(2), one Ti(4), one Ni(2), and one Ni(3) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(5)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(13)Ti2Ni2 trigonal pyramids, corners with two equivalent O(6)Ti2Ni2 trigonal pyramids, corners with three equivalent O(11)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the tenth O site, O(10) is bonded to one Ti(3), one Ti(5), one Ni(4), and one Ni(5) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Ti(2), one Ti(4), one Ni(2), and one Ni(5) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(13)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid, corners with three equivalent O(6)Ti2Ni2 trigonal pyramids, corners with three equivalent O(9)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(13)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ti(3), one Ti(6), one Ni(4), and one Ni(6) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Ti(2), one Ti(5), one Ni(2), and one Ni(5) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(10)Ti2Ni2 trigonal pyramids, corners with two equivalent O(15)Ti2Ni2 trigonal pyramids, corners with two equivalent O(9)Ti2Ni2 trigonal pyramids, corners with three equivalent O(8)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(11)Ti2Ni2 trigonal pyramid, and edges with two equivalent O(6)Ti2Ni2 trigonal pyramids. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Ti(6), one Ni(1), one Ni(4), and one Ni(6) atom. In the fifteenth O site, O(15) is bonded to one Ti(3), one Ti(5), one Ni(4), and one Ni(5) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the seventeenth O site, O(17) is bonded in a distorted see-saw-like geometry to one Ti(3), one Ti(5), one Ni(4), and one Ni(6) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Ti(3), one Ti(6), one Ni(4), and one Ni(6) atom. is represented by the CIF file [CIF]
data_TiNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.013
_cell_length_b   5.422
_cell_length_c   12.472
_cell_angle_alpha   93.139
_cell_angle_beta   90.204
_cell_angle_gamma   117.337
_symmetry_Int_Tables_number   1
_cell_volume   300.537
_cell_formula_units_Z   6
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  0.480  0.939  0.891  1.0
  Ti  Ti1  1  0.526  0.045  0.616  1.0
  Ti  Ti2  1  0.850  0.713  0.285  1.0
  Ti  Ti3  1  0.140  0.281  0.718  1.0
  Ti  Ti4  1  0.465  0.941  0.381  1.0
  Ti  Ti5  1  0.824  0.604  0.049  1.0
  Ni  Ni6  1  0.196  0.393  0.952  1.0
  Ni  Ni7  1  0.794  0.593  0.550  1.0
  Ni  Ni8  1  0.865  0.730  0.782  1.0
  Ni  Ni9  1  0.129  0.265  0.216  1.0
  Ni  Ni10  1  0.195  0.394  0.451  1.0
  Ni  Ni11  1  0.536  0.065  0.117  1.0
  O  O12  1  0.881  0.096  0.850  1.0
  O  O13  1  0.318  0.002  0.751  1.0
  O  O14  1  0.469  0.224  0.976  1.0
  O  O15  1  0.878  0.424  0.685  1.0
  O  O16  1  0.032  0.677  0.920  1.0
  O  O17  1  0.241  0.771  0.523  1.0
  O  O18  1  0.423  0.558  0.810  1.0
  O  O19  1  0.635  0.662  0.412  1.0
  O  O20  1  0.791  0.903  0.647  1.0
  O  O21  1  0.204  0.089  0.352  1.0
  O  O22  1  0.352  0.322  0.591  1.0
  O  O23  1  0.572  0.446  0.186  1.0
  O  O24  1  0.747  0.213  0.481  1.0
  O  O25  1  0.967  0.340  0.085  1.0
  O  O26  1  0.117  0.570  0.318  1.0
  O  O27  1  0.552  0.763  0.015  1.0
  O  O28  1  0.687  0.995  0.257  1.0
  O  O29  1  0.086  0.886  0.146  1.0
[/CIF]
.
The compound described by NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(16), one O(2), one O(3), one O(5), and one O(7) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, edges with two equivalent Ni(3)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-62°. In the second Ti site, Ti(2) is bonded to one O(11), one O(13), one O(2), one O(4), one O(6), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-60°. In the third Ti site, Ti(3) is bonded to one O(10), one O(12), one O(15), one O(17), one O(18), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra, corners with three equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, edges with two equivalent Ti(5)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-61°. In the fourth Ti site, Ti(4) is bonded to one O(1), one O(11), one O(2), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(5)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(13), one O(15), one O(17), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(5)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(3)O6 octahedra, and  a faceface with one Ni(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the sixth Ti site, Ti(6) is bonded to one O(12), one O(14), one O(16), one O(18), one O(3), and one O(5) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. There are six inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(14), one O(16), one O(3), one O(5), and one O(7) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ni(3)O6 octahedra, corners with three equivalent Ni(6)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, edges with two equivalent Ti(6)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-62°. In the second Ni site, Ni(2) is bonded to one O(11), one O(13), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, edges with two equivalent Ni(5)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the third Ni site, Ni(3) is bonded to one O(1), one O(2), one O(4), one O(5), one O(7), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(6)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Ni(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and  a faceface with one Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-60°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(12), one O(14), one O(15), one O(17), and one O(18) atom to form NiO6 octahedra that share  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(6)O6 octahedra,  an edgeedge with one Ni(5)O6 octahedra, edges with two equivalent Ni(6)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. In the fifth Ni site, Ni(5) is bonded to one O(10), one O(11), one O(13), one O(15), one O(6), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with three equivalent Ti(2)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-60°. In the sixth Ni site, Ni(6) is bonded to one O(12), one O(14), one O(16), one O(17), one O(18), and one O(3) atom to form NiO6 octahedra that share  a cornercorner with one Ti(5)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ni(4)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-62°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(4), one Ni(1), and one Ni(3) atom. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), one Ti(4), and one Ni(3) atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids. In the third O site, O(3) is bonded to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with three equivalent O(5)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(12)Ti2Ni2 trigonal pyramid. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(4), one Ni(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded to one Ti(1), one Ti(6), one Ni(1), and one Ni(3) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(12)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(9)Ti2Ni2 trigonal pyramid, corners with three equivalent O(3)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the sixth O site, O(6) is bonded to one Ti(2), one Ti(5), one Ni(2), and one Ni(5) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(10)Ti2Ni2 trigonal pyramids, corners with two equivalent O(9)Ti2Ni2 trigonal pyramids, corners with three equivalent O(11)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(15)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid, and edges with two equivalent O(13)Ti2Ni2 trigonal pyramids. In the seventh O site, O(7) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1), one Ti(4), one Ni(1), and one Ni(3) atom. In the eighth O site, O(8) is bonded to one Ti(3), one Ti(5), one Ni(2), and one Ni(5) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the ninth O site, O(9) is bonded to one Ti(2), one Ti(4), one Ni(2), and one Ni(3) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(5)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(13)Ti2Ni2 trigonal pyramids, corners with two equivalent O(6)Ti2Ni2 trigonal pyramids, corners with three equivalent O(11)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the tenth O site, O(10) is bonded to one Ti(3), one Ti(5), one Ni(4), and one Ni(5) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the eleventh O site, O(11) is bonded to one Ti(2), one Ti(4), one Ni(2), and one Ni(5) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(13)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(15)Ti2Ni2 trigonal pyramid, corners with three equivalent O(6)Ti2Ni2 trigonal pyramids, corners with three equivalent O(9)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(13)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the twelfth O site, O(12) is bonded to one Ti(3), one Ti(6), one Ni(4), and one Ni(6) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Ti(2), one Ti(5), one Ni(2), and one Ni(5) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid, corners with two equivalent O(10)Ti2Ni2 trigonal pyramids, corners with two equivalent O(15)Ti2Ni2 trigonal pyramids, corners with two equivalent O(9)Ti2Ni2 trigonal pyramids, corners with three equivalent O(8)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(11)Ti2Ni2 trigonal pyramid, and edges with two equivalent O(6)Ti2Ni2 trigonal pyramids. In the fourteenth O site, O(14) is bonded in a distorted see-saw-like geometry to one Ti(6), one Ni(1), one Ni(4), and one Ni(6) atom. In the fifteenth O site, O(15) is bonded to one Ti(3), one Ti(5), one Ni(4), and one Ni(5) atom to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the seventeenth O site, O(17) is bonded in a distorted see-saw-like geometry to one Ti(3), one Ti(5), one Ni(4), and one Ni(6) atom. In the eighteenth O site, O(18) is bonded in a distorted rectangular see-saw-like geometry to one Ti(3), one Ti(6), one Ni(4), and one Ni(6) atom. is represented by the CIF file [CIF]
data_TiNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.013
_cell_length_b   5.422
_cell_length_c   12.472
_cell_angle_alpha   93.139
_cell_angle_beta   90.204
_cell_angle_gamma   117.337
_symmetry_Int_Tables_number   1
_cell_volume   300.537
_cell_formula_units_Z   6
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  0.480  0.939  0.891  1.0
  Ti  Ti1  1  0.526  0.045  0.616  1.0
  Ti  Ti2  1  0.850  0.713  0.285  1.0
  Ti  Ti3  1  0.140  0.281  0.718  1.0
  Ti  Ti4  1  0.465  0.941  0.381  1.0
  Ti  Ti5  1  0.824  0.604  0.049  1.0
  Ni  Ni6  1  0.196  0.393  0.952  1.0
  Ni  Ni7  1  0.794  0.593  0.550  1.0
  Ni  Ni8  1  0.865  0.730  0.782  1.0
  Ni  Ni9  1  0.129  0.265  0.216  1.0
  Ni  Ni10  1  0.195  0.394  0.451  1.0
  Ni  Ni11  1  0.536  0.065  0.117  1.0
  O  O12  1  0.881  0.096  0.850  1.0
  O  O13  1  0.318  0.002  0.751  1.0
  O  O14  1  0.469  0.224  0.976  1.0
  O  O15  1  0.878  0.424  0.685  1.0
  O  O16  1  0.032  0.677  0.920  1.0
  O  O17  1  0.241  0.771  0.523  1.0
  O  O18  1  0.423  0.558  0.810  1.0
  O  O19  1  0.635  0.662  0.412  1.0
  O  O20  1  0.791  0.903  0.647  1.0
  O  O21  1  0.204  0.089  0.352  1.0
  O  O22  1  0.352  0.322  0.591  1.0
  O  O23  1  0.572  0.446  0.186  1.0
  O  O24  1  0.747  0.213  0.481  1.0
  O  O25  1  0.967  0.340  0.085  1.0
  O  O26  1  0.117  0.570  0.318  1.0
  O  O27  1  0.552  0.763  0.015  1.0
  O  O28  1  0.687  0.995  0.257  1.0
  O  O29  1  0.086  0.886  0.146  1.0
[/CIF]
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