The crystal structure described by MgTi8(NiO3)8 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(12), one O(17), one O(20), and one O(24) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(13), one O(16), one O(2), one O(3), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the second Ti site, Ti(2) is bonded to one O(11), one O(17), one O(18), one O(2), one O(23), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(19), one O(20), one O(22), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, and  an edgeedge with one Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(14), one O(15), one O(21), one O(24), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, and  an edgeedge with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(10), one O(11), one O(15), one O(19), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-64°. In the sixth Ti site, Ti(6) is bonded to one O(13), one O(20), one O(24), one O(3), one O(5), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(2), one O(21), one O(23), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the eighth Ti site, Ti(8) is bonded to one O(12), one O(16), one O(17), one O(18), one O(22), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-65°. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(13), one O(16), one O(3), one O(7), one O(8), and one O(9) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(19), one O(22), one O(5), and one O(7) atom. In the third Ni site, Ni(3) is bonded to one O(11), one O(18), one O(23), one O(4), one O(6), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-64°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the fifth Ni site, Ni(5) is bonded in a 4-coordinate geometry to one O(14), one O(15), one O(17), and one O(21) atom. In the sixth Ni site, Ni(6) is bonded to one O(13), one O(15), one O(18), one O(20), one O(3), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-65°. In the seventh Ni site, Ni(7) is bonded in a 5-coordinate geometry to one O(14), one O(16), one O(19), one O(2), and one O(7) atom. In the eighth Ni site, Ni(8) is bonded in a 4-coordinate geometry to one O(22), one O(23), one O(24), and one O(9) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Ti(3), one Ti(5), and one Ni(4) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(15)Ti2Ni2 tetrahedra,  a cornercorner with one O(3)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid,  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(11)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), one Ti(7), and one Ni(7) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(3)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(8)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(23)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(7)TiNi3 trigonal pyramid. 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(24)MgTi2Ni tetrahedra,  a cornercorner with one O(15)Ti2Ni2 tetrahedra,  a cornercorner with one O(1)Ti3Ni trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid,  a cornercorner with one O(7)TiNi3 trigonal pyramid, corners with two equivalent O(8)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(6)Ti2Ni2 trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(5), one Ni(3), and one Ni(4) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ti(3), one Ti(6), one Ni(2), and one Ni(4) atom. In the sixth O site, O(6) is bonded to one Ti(4), one Ti(6), one Ni(3), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share corners with two equivalent O(15)Ti2Ni2 tetrahedra,  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(24)MgTi2Ni tetrahedra, and  an edgeedge with one O(3)Ti2Ni2 trigonal pyramid. In the seventh O site, O(7) is bonded to one Ti(7), one Ni(1), one Ni(2), and one Ni(7) atom to form distorted OTiNi3 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(3)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the eighth O site, O(8) is bonded to one Ti(1), one Ti(7), one Ni(1), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid, corners with two equivalent O(3)Ti2Ni2 trigonal pyramids, corners with two equivalent O(2)Ti3Ni trigonal pyramids,  an edgeedge with one O(1)Ti3Ni trigonal pyramid, and  an edgeedge with one O(7)TiNi3 trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Ti(8), one Ni(1), one Ni(3), and one Ni(8) atom. In the tenth O site, O(10) is bonded to one Ti(4), one Ti(5), one Ni(2), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(24)MgTi2Ni tetrahedra,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(7)TiNi3 trigonal pyramid,  an edgeedge with one O(15)Ti2Ni2 tetrahedra,  an edgeedge with one O(11)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the eleventh O site, O(11) is bonded to one Ti(2), one Ti(5), one Ni(3), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(15)Ti2Ni2 tetrahedra,  a cornercorner with one O(6)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(23)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(3), one Ti(8), and one Ni(2) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ti(4), one Ti(7), one Ni(5), and one Ni(7) atom. In the fifteenth O site, O(15) is bonded to one Ti(4), one Ti(5), one Ni(5), and one Ni(6) atom to form distorted OTi2Ni2 tetrahedra that share  a cornercorner with one O(24)MgTi2Ni tetrahedra,  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(3)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(6)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(8), one Ni(1), and one Ni(7) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(2), one Ti(8), and one Ni(5) atom. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(8), one Ni(3), and one Ni(6) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ti(3), one Ti(5), one Ni(2), and one Ni(7) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(3), one Ti(6), and one Ni(6) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Ti(4), one Ti(7), and one Ni(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Ti(3), one Ti(8), one Ni(2), and one Ni(8) atom. In the twenty-third O site, O(23) is bonded to one Ti(2), one Ti(7), one Ni(3), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(24)MgTi2Ni tetrahedra,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(7)TiNi3 trigonal pyramid, corners with two equivalent O(11)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the twenty-fourth O site, O(24) is bonded to one Mg(1), one Ti(4), one Ti(6), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi8(NiO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.696
_cell_length_b   10.995
_cell_length_c   11.278
_cell_angle_alpha   55.162
_cell_angle_beta   53.779
_cell_angle_gamma   54.302
_symmetry_Int_Tables_number   1
_cell_volume   434.224
_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
  Mg  Mg0  1  0.096  0.645  0.848  1.0
  Ti  Ti1  1  0.340  0.183  0.171  1.0
  Ti  Ti2  1  0.154  0.061  0.574  1.0
  Ti  Ti3  1  0.149  0.575  0.102  1.0
  Ti  Ti4  1  0.141  0.565  0.584  1.0
  Ti  Ti5  1  0.850  0.413  0.445  1.0
  Ti  Ti6  1  0.834  0.410  0.941  1.0
  Ti  Ti7  1  0.889  0.926  0.407  1.0
  Ti  Ti8  1  0.811  0.936  0.925  1.0
  Ni  Ni9  1  0.144  0.075  0.069  1.0
  Ni  Ni10  1  0.370  0.673  0.188  1.0
  Ni  Ni11  1  0.352  0.171  0.674  1.0
  Ni  Ni12  1  0.642  0.325  0.334  1.0
  Ni  Ni13  1  0.444  0.705  0.584  1.0
  Ni  Ni14  1  0.647  0.322  0.827  1.0
  Ni  Ni15  1  0.663  0.839  0.300  1.0
  Ni  Ni16  1  0.562  0.843  0.813  1.0
  O  O17  1  0.057  0.376  0.230  1.0
  O  O18  1  0.430  0.039  0.368  1.0
  O  O19  1  0.733  0.215  0.035  1.0
  O  O20  1  0.221  0.284  0.477  1.0
  O  O21  1  0.561  0.473  0.125  1.0
  O  O22  1  0.046  0.377  0.727  1.0
  O  O23  1  0.047  0.877  0.225  1.0
  O  O24  1  0.953  0.124  0.279  1.0
  O  O25  1  0.461  0.017  0.871  1.0
  O  O26  1  0.443  0.519  0.395  1.0
  O  O27  1  0.774  0.215  0.532  1.0
  O  O28  1  0.784  0.708  0.036  1.0
  O  O29  1  0.212  0.295  0.975  1.0
  O  O30  1  0.240  0.792  0.449  1.0
  O  O31  1  0.547  0.474  0.624  1.0
  O  O32  1  0.556  0.985  0.107  1.0
  O  O33  1  0.076  0.871  0.710  1.0
  O  O34  1  0.947  0.110  0.778  1.0
  O  O35  1  0.939  0.611  0.296  1.0
  O  O36  1  0.427  0.507  0.918  1.0
  O  O37  1  0.816  0.717  0.524  1.0
  O  O38  1  0.197  0.784  0.976  1.0
  O  O39  1  0.553  0.978  0.600  1.0
  O  O40  1  0.881  0.616  0.792  1.0
[/CIF]
.
The crystal structure described by MgTi8(NiO3)8 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 4-coordinate geometry to one O(12), one O(17), one O(20), and one O(24) atom. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(13), one O(16), one O(2), one O(3), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with two equivalent Ti(7)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the second Ti site, Ti(2) is bonded to one O(11), one O(17), one O(18), one O(2), one O(23), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-58°. In the third Ti site, Ti(3) is bonded to one O(1), one O(12), one O(19), one O(20), one O(22), and one O(5) atom to form TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(4)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, and  an edgeedge with one Ti(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-58°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(14), one O(15), one O(21), one O(24), and one O(6) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra,  an edgeedge with one Ti(5)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra, and  an edgeedge with one Ti(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(10), one O(11), one O(15), one O(19), and one O(4) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  a faceface with one Ni(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-64°. In the sixth Ti site, Ti(6) is bonded to one O(13), one O(20), one O(24), one O(3), one O(5), and one O(6) atom to form TiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, and  a faceface with one Ni(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-59°. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(2), one O(21), one O(23), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(4)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the eighth Ti site, Ti(8) is bonded to one O(12), one O(16), one O(17), one O(18), one O(22), and one O(9) atom to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(6)O6 octahedra, corners with two equivalent Ni(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-65°. There are eight inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(13), one O(16), one O(3), one O(7), one O(8), and one O(9) atom to form distorted NiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ni(3)O6 octahedra,  a cornercorner with one Ni(4)O6 octahedra, corners with two equivalent Ni(6)O6 octahedra,  an edgeedge with one Ti(6)O6 octahedra,  an edgeedge with one Ti(7)O6 octahedra,  an edgeedge with one Ti(8)O6 octahedra, and  a faceface with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. In the second Ni site, Ni(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(19), one O(22), one O(5), and one O(7) atom. In the third Ni site, Ni(3) is bonded to one O(11), one O(18), one O(23), one O(4), one O(6), and one O(9) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(5)O6 octahedra, corners with two equivalent Ti(8)O6 octahedra,  an edgeedge with one Ni(4)O6 octahedra,  an edgeedge with one Ni(6)O6 octahedra, and  a faceface with one Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-64°. In the fourth Ni site, Ni(4) is bonded to one O(1), one O(10), one O(11), one O(4), one O(5), and one O(8) atom to form NiO6 octahedra that share  a cornercorner with one Ti(4)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(7)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  a faceface with one Ti(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. In the fifth Ni site, Ni(5) is bonded in a 4-coordinate geometry to one O(14), one O(15), one O(17), and one O(21) atom. In the sixth Ni site, Ni(6) is bonded to one O(13), one O(15), one O(18), one O(20), one O(3), and one O(6) atom to form NiO6 octahedra that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Ti(5)O6 octahedra,  a cornercorner with one Ti(6)O6 octahedra,  a cornercorner with one Ti(8)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ni(3)O6 octahedra, and  a faceface with one Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-65°. In the seventh Ni site, Ni(7) is bonded in a 5-coordinate geometry to one O(14), one O(16), one O(19), one O(2), and one O(7) atom. In the eighth Ni site, Ni(8) is bonded in a 4-coordinate geometry to one O(22), one O(23), one O(24), and one O(9) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded to one Ti(1), one Ti(3), one Ti(5), and one Ni(4) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(15)Ti2Ni2 tetrahedra,  a cornercorner with one O(3)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid,  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(11)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), one Ti(7), and one Ni(7) atom to form distorted OTi3Ni trigonal pyramids that share  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(3)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(8)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(23)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(7)TiNi3 trigonal pyramid. 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(24)MgTi2Ni tetrahedra,  a cornercorner with one O(15)Ti2Ni2 tetrahedra,  a cornercorner with one O(1)Ti3Ni trigonal pyramid,  a cornercorner with one O(2)Ti3Ni trigonal pyramid,  a cornercorner with one O(7)TiNi3 trigonal pyramid, corners with two equivalent O(8)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(6)Ti2Ni2 trigonal pyramid. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(5), one Ni(3), and one Ni(4) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Ti(3), one Ti(6), one Ni(2), and one Ni(4) atom. In the sixth O site, O(6) is bonded to one Ti(4), one Ti(6), one Ni(3), and one Ni(6) atom to form distorted OTi2Ni2 trigonal pyramids that share corners with two equivalent O(15)Ti2Ni2 tetrahedra,  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(24)MgTi2Ni tetrahedra, and  an edgeedge with one O(3)Ti2Ni2 trigonal pyramid. In the seventh O site, O(7) is bonded to one Ti(7), one Ni(1), one Ni(2), and one Ni(7) atom to form distorted OTiNi3 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(3)Ti2Ni2 trigonal pyramid,  an edgeedge with one O(8)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the eighth O site, O(8) is bonded to one Ti(1), one Ti(7), one Ni(1), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(10)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(23)Ti2Ni2 trigonal pyramid, corners with two equivalent O(3)Ti2Ni2 trigonal pyramids, corners with two equivalent O(2)Ti3Ni trigonal pyramids,  an edgeedge with one O(1)Ti3Ni trigonal pyramid, and  an edgeedge with one O(7)TiNi3 trigonal pyramid. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Ti(8), one Ni(1), one Ni(3), and one Ni(8) atom. In the tenth O site, O(10) is bonded to one Ti(4), one Ti(5), one Ni(2), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(24)MgTi2Ni tetrahedra,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(7)TiNi3 trigonal pyramid,  an edgeedge with one O(15)Ti2Ni2 tetrahedra,  an edgeedge with one O(11)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the eleventh O site, O(11) is bonded to one Ti(2), one Ti(5), one Ni(3), and one Ni(4) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(15)Ti2Ni2 tetrahedra,  a cornercorner with one O(6)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(23)Ti2Ni2 trigonal pyramids,  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid, and  an edgeedge with one O(1)Ti3Ni trigonal pyramid. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(3), one Ti(8), and one Ni(2) atom. In the thirteenth O site, O(13) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(6), one Ni(1), and one Ni(6) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Ti(4), one Ti(7), one Ni(5), and one Ni(7) atom. In the fifteenth O site, O(15) is bonded to one Ti(4), one Ti(5), one Ni(5), and one Ni(6) atom to form distorted OTi2Ni2 tetrahedra that share  a cornercorner with one O(24)MgTi2Ni tetrahedra,  a cornercorner with one O(11)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(3)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(1)Ti3Ni trigonal pyramid, corners with two equivalent O(6)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(10)Ti2Ni2 trigonal pyramid. In the sixteenth O site, O(16) is bonded in a distorted see-saw-like geometry to one Ti(1), one Ti(8), one Ni(1), and one Ni(7) atom. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Mg(1), one Ti(2), one Ti(8), and one Ni(5) atom. In the eighteenth O site, O(18) is bonded in a distorted see-saw-like geometry to one Ti(2), one Ti(8), one Ni(3), and one Ni(6) atom. In the nineteenth O site, O(19) is bonded in a 4-coordinate geometry to one Ti(3), one Ti(5), one Ni(2), and one Ni(7) atom. In the twentieth O site, O(20) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Ti(3), one Ti(6), and one Ni(6) atom. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Ti(4), one Ti(7), and one Ni(5) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Ti(3), one Ti(8), one Ni(2), and one Ni(8) atom. In the twenty-third O site, O(23) is bonded to one Ti(2), one Ti(7), one Ni(3), and one Ni(8) atom to form distorted OTi2Ni2 trigonal pyramids that share  a cornercorner with one O(24)MgTi2Ni tetrahedra,  a cornercorner with one O(6)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(8)Ti2Ni2 trigonal pyramid,  a cornercorner with one O(7)TiNi3 trigonal pyramid, corners with two equivalent O(11)Ti2Ni2 trigonal pyramids, and  an edgeedge with one O(2)Ti3Ni trigonal pyramid. In the twenty-fourth O site, O(24) is bonded to one Mg(1), one Ti(4), one Ti(6), and one Ni(8) atom to form a mixture of distorted corner and edge-sharing OMgTi2Ni tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgTi8(NiO3)8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.696
_cell_length_b   10.995
_cell_length_c   11.278
_cell_angle_alpha   55.162
_cell_angle_beta   53.779
_cell_angle_gamma   54.302
_symmetry_Int_Tables_number   1
_cell_volume   434.224
_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
  Mg  Mg0  1  0.096  0.645  0.848  1.0
  Ti  Ti1  1  0.340  0.183  0.171  1.0
  Ti  Ti2  1  0.154  0.061  0.574  1.0
  Ti  Ti3  1  0.149  0.575  0.102  1.0
  Ti  Ti4  1  0.141  0.565  0.584  1.0
  Ti  Ti5  1  0.850  0.413  0.445  1.0
  Ti  Ti6  1  0.834  0.410  0.941  1.0
  Ti  Ti7  1  0.889  0.926  0.407  1.0
  Ti  Ti8  1  0.811  0.936  0.925  1.0
  Ni  Ni9  1  0.144  0.075  0.069  1.0
  Ni  Ni10  1  0.370  0.673  0.188  1.0
  Ni  Ni11  1  0.352  0.171  0.674  1.0
  Ni  Ni12  1  0.642  0.325  0.334  1.0
  Ni  Ni13  1  0.444  0.705  0.584  1.0
  Ni  Ni14  1  0.647  0.322  0.827  1.0
  Ni  Ni15  1  0.663  0.839  0.300  1.0
  Ni  Ni16  1  0.562  0.843  0.813  1.0
  O  O17  1  0.057  0.376  0.230  1.0
  O  O18  1  0.430  0.039  0.368  1.0
  O  O19  1  0.733  0.215  0.035  1.0
  O  O20  1  0.221  0.284  0.477  1.0
  O  O21  1  0.561  0.473  0.125  1.0
  O  O22  1  0.046  0.377  0.727  1.0
  O  O23  1  0.047  0.877  0.225  1.0
  O  O24  1  0.953  0.124  0.279  1.0
  O  O25  1  0.461  0.017  0.871  1.0
  O  O26  1  0.443  0.519  0.395  1.0
  O  O27  1  0.774  0.215  0.532  1.0
  O  O28  1  0.784  0.708  0.036  1.0
  O  O29  1  0.212  0.295  0.975  1.0
  O  O30  1  0.240  0.792  0.449  1.0
  O  O31  1  0.547  0.474  0.624  1.0
  O  O32  1  0.556  0.985  0.107  1.0
  O  O33  1  0.076  0.871  0.710  1.0
  O  O34  1  0.947  0.110  0.778  1.0
  O  O35  1  0.939  0.611  0.296  1.0
  O  O36  1  0.427  0.507  0.918  1.0
  O  O37  1  0.816  0.717  0.524  1.0
  O  O38  1  0.197  0.784  0.976  1.0
  O  O39  1  0.553  0.978  0.600  1.0
  O  O40  1  0.881  0.616  0.792  1.0
[/CIF]
.