The structure described by CrTiO3 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(10), one O(12), one O(13), one O(14), one O(16), and one O(18) atom to form distorted TiO6 octahedra that share corners with three equivalent Cr(2)O6 octahedra, corners with three equivalent Cr(6)O6 octahedra, and edges with three equivalent Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-45°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(14), one O(16), and one O(18) atom. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, edges with three equivalent Ti(5)O6 octahedra, edges with three equivalent Cr(4)O6 octahedra, and  a faceface with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(15), one O(16), and one O(17) atom. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and edges with three equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form distorted CrO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and  a faceface with one Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-62°. In the second Cr site, Cr(2) is bonded to one O(10), one O(14), one O(18), one O(2), one O(5), and one O(9) atom to form CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with three equivalent Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the third Cr site, Cr(3) is bonded to one O(1), one O(11), one O(15), one O(17), one O(4), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Cr(4)O6 octahedra, corners with three equivalent Cr(6)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted CrO6 octahedra that share corners with three equivalent Cr(3)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(5)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the fifth Cr site, Cr(5) is bonded to one O(10), one O(12), one O(13), one O(14), one O(16), and one O(18) atom to form distorted CrO6 octahedra that share corners with three equivalent Cr(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Cr(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the sixth Cr site, Cr(6) is bonded to one O(11), one O(12), one O(13), one O(15), one O(16), and one O(17) atom to form distorted CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra, and  a faceface with one Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Ti(3), one Ti(5), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OTi2Cr2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(6), one Cr(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ti(3), one Ti(5), one Ti(6), one Cr(1), and one Cr(4) atom. In the fourth O site, O(4) is bonded to one Ti(3), one Ti(5), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OTi2Cr2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(6), one Cr(1), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ti(3), one Ti(5), one Ti(6), one Cr(1), and one Cr(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ti(3), one Ti(5), one Ti(6), one Cr(1), and one Cr(4) atom. In the eighth O site, O(8) is bonded to one Ti(3), one Ti(5), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OTi2Cr2 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(6), one Cr(1), and one Cr(2) atom. In the tenth O site, O(10) is bonded to one Ti(1), one Ti(2), one Cr(2), and one Cr(5) atom to form OTi2Cr2 trigonal pyramids that share  a cornercorner with one O(13)Ti3Cr2 trigonal bipyramid, corners with two equivalent O(14)Ti2Cr2 trigonal pyramids,  an edgeedge with one O(13)Ti3Cr2 trigonal bipyramid, and  an edgeedge with one O(14)Ti2Cr2 trigonal pyramid. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(4), one Cr(3), and one Cr(6) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Ti(4), one Cr(5), and one Cr(6) atom. In the thirteenth O site, O(13) is bonded to one Ti(1), one Ti(2), one Ti(4), one Cr(5), and one Cr(6) atom to form a mixture of distorted edge and corner-sharing OTi3Cr2 trigonal bipyramids. In the fourteenth O site, O(14) is bonded to one Ti(1), one Ti(2), one Cr(2), and one Cr(5) atom to form OTi2Cr2 trigonal pyramids that share  a cornercorner with one O(13)Ti3Cr2 trigonal bipyramid, corners with two equivalent O(10)Ti2Cr2 trigonal pyramids,  an edgeedge with one O(13)Ti3Cr2 trigonal bipyramid, and  an edgeedge with one O(10)Ti2Cr2 trigonal pyramid. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ti(4), one Cr(3), and one Cr(6) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Ti(4), one Cr(5), and one Cr(6) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Ti(4), one Cr(3), and one Cr(6) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(2), and one Cr(5) atom. is represented by the CIF card [CIF]
data_TiCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.209
_cell_length_b   5.233
_cell_length_c   14.209
_cell_angle_alpha   92.128
_cell_angle_beta   90.620
_cell_angle_gamma   119.698
_symmetry_Int_Tables_number   1
_cell_volume   336.021
_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  0.341  0.668  0.152  1.0
  Ti  Ti1  1  0.005  0.992  0.200  1.0
  Ti  Ti2  1  0.008  0.006  0.700  1.0
  Ti  Ti3  1  0.312  0.660  0.366  1.0
  Ti  Ti4  1  0.672  0.348  0.652  1.0
  Ti  Ti5  1  0.653  0.313  0.866  1.0
  Cr  Cr6  1  0.331  0.655  0.851  1.0
  Cr  Cr7  1  0.002  0.995  0.994  1.0
  Cr  Cr8  1  0.991  0.005  0.494  1.0
  Cr  Cr9  1  0.342  0.684  0.646  1.0
  Cr  Cr10  1  0.678  0.334  0.147  1.0
  Cr  Cr11  1  0.650  0.321  0.352  1.0
  O  O12  1  0.980  0.297  0.596  1.0
  O  O13  1  0.963  0.294  0.917  1.0
  O  O14  1  0.371  0.342  0.757  1.0
  O  O15  1  0.725  0.705  0.596  1.0
  O  O16  1  0.680  0.652  0.919  1.0
  O  O17  1  0.007  0.657  0.747  1.0
  O  O18  1  0.665  0.028  0.741  1.0
  O  O19  1  0.304  0.052  0.596  1.0
  O  O20  1  0.338  0.009  0.919  1.0
  O  O21  1  0.697  0.970  0.097  1.0
  O  O22  1  0.646  0.971  0.420  1.0
  O  O23  1  0.337  0.971  0.259  1.0
  O  O24  1  0.020  0.361  0.243  1.0
  O  O25  1  0.289  0.304  0.096  1.0
  O  O26  1  0.292  0.337  0.416  1.0
  O  O27  1  0.653  0.656  0.245  1.0
  O  O28  1  0.000  0.672  0.420  1.0
  O  O29  1  0.049  0.740  0.095  1.0
[/CIF]
.
The structure described by CrTiO3 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(10), one O(12), one O(13), one O(14), one O(16), and one O(18) atom to form distorted TiO6 octahedra that share corners with three equivalent Cr(2)O6 octahedra, corners with three equivalent Cr(6)O6 octahedra, and edges with three equivalent Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-45°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(13), one O(14), one O(16), and one O(18) atom. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted TiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, edges with three equivalent Ti(5)O6 octahedra, edges with three equivalent Cr(4)O6 octahedra, and  a faceface with one Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-62°. In the fourth Ti site, Ti(4) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(13), one O(15), one O(16), and one O(17) atom. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, and edges with three equivalent Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. In the sixth Ti site, Ti(6) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom. There are six inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(9) atom to form distorted CrO6 octahedra that share corners with three equivalent Ti(3)O6 octahedra, corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Cr(2)O6 octahedra, and  a faceface with one Cr(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-62°. In the second Cr site, Cr(2) is bonded to one O(10), one O(14), one O(18), one O(2), one O(5), and one O(9) atom to form CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(1)O6 octahedra, and corners with three equivalent Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-58°. In the third Cr site, Cr(3) is bonded to one O(1), one O(11), one O(15), one O(17), one O(4), and one O(8) atom to form CrO6 octahedra that share corners with three equivalent Ti(5)O6 octahedra, corners with three equivalent Cr(4)O6 octahedra, corners with three equivalent Cr(6)O6 octahedra, and  a faceface with one Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-57°. In the fourth Cr site, Cr(4) is bonded to one O(1), one O(3), one O(4), one O(6), one O(7), and one O(8) atom to form distorted CrO6 octahedra that share corners with three equivalent Cr(3)O6 octahedra, edges with three equivalent Ti(3)O6 octahedra, edges with three equivalent Ti(5)O6 octahedra, and  a faceface with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-57°. In the fifth Cr site, Cr(5) is bonded to one O(10), one O(12), one O(13), one O(14), one O(16), and one O(18) atom to form distorted CrO6 octahedra that share corners with three equivalent Cr(2)O6 octahedra, edges with three equivalent Ti(1)O6 octahedra, and  a faceface with one Cr(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the sixth Cr site, Cr(6) is bonded to one O(11), one O(12), one O(13), one O(15), one O(16), and one O(17) atom to form distorted CrO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Cr(3)O6 octahedra, and  a faceface with one Cr(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Ti(3), one Ti(5), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OTi2Cr2 trigonal pyramids. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(6), one Cr(1), and one Cr(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ti(3), one Ti(5), one Ti(6), one Cr(1), and one Cr(4) atom. In the fourth O site, O(4) is bonded to one Ti(3), one Ti(5), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OTi2Cr2 trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(6), one Cr(1), and one Cr(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Ti(3), one Ti(5), one Ti(6), one Cr(1), and one Cr(4) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Ti(3), one Ti(5), one Ti(6), one Cr(1), and one Cr(4) atom. In the eighth O site, O(8) is bonded to one Ti(3), one Ti(5), one Cr(3), and one Cr(4) atom to form a mixture of edge and corner-sharing OTi2Cr2 trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Ti(6), one Cr(1), and one Cr(2) atom. In the tenth O site, O(10) is bonded to one Ti(1), one Ti(2), one Cr(2), and one Cr(5) atom to form OTi2Cr2 trigonal pyramids that share  a cornercorner with one O(13)Ti3Cr2 trigonal bipyramid, corners with two equivalent O(14)Ti2Cr2 trigonal pyramids,  an edgeedge with one O(13)Ti3Cr2 trigonal bipyramid, and  an edgeedge with one O(14)Ti2Cr2 trigonal pyramid. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(4), one Cr(3), and one Cr(6) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Ti(4), one Cr(5), and one Cr(6) atom. In the thirteenth O site, O(13) is bonded to one Ti(1), one Ti(2), one Ti(4), one Cr(5), and one Cr(6) atom to form a mixture of distorted edge and corner-sharing OTi3Cr2 trigonal bipyramids. In the fourteenth O site, O(14) is bonded to one Ti(1), one Ti(2), one Cr(2), and one Cr(5) atom to form OTi2Cr2 trigonal pyramids that share  a cornercorner with one O(13)Ti3Cr2 trigonal bipyramid, corners with two equivalent O(10)Ti2Cr2 trigonal pyramids,  an edgeedge with one O(13)Ti3Cr2 trigonal bipyramid, and  an edgeedge with one O(10)Ti2Cr2 trigonal pyramid. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Ti(4), one Cr(3), and one Cr(6) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Ti(4), one Cr(5), and one Cr(6) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Ti(4), one Cr(3), and one Cr(6) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(2), and one Cr(5) atom. is represented by the CIF card [CIF]
data_TiCrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.209
_cell_length_b   5.233
_cell_length_c   14.209
_cell_angle_alpha   92.128
_cell_angle_beta   90.620
_cell_angle_gamma   119.698
_symmetry_Int_Tables_number   1
_cell_volume   336.021
_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  0.341  0.668  0.152  1.0
  Ti  Ti1  1  0.005  0.992  0.200  1.0
  Ti  Ti2  1  0.008  0.006  0.700  1.0
  Ti  Ti3  1  0.312  0.660  0.366  1.0
  Ti  Ti4  1  0.672  0.348  0.652  1.0
  Ti  Ti5  1  0.653  0.313  0.866  1.0
  Cr  Cr6  1  0.331  0.655  0.851  1.0
  Cr  Cr7  1  0.002  0.995  0.994  1.0
  Cr  Cr8  1  0.991  0.005  0.494  1.0
  Cr  Cr9  1  0.342  0.684  0.646  1.0
  Cr  Cr10  1  0.678  0.334  0.147  1.0
  Cr  Cr11  1  0.650  0.321  0.352  1.0
  O  O12  1  0.980  0.297  0.596  1.0
  O  O13  1  0.963  0.294  0.917  1.0
  O  O14  1  0.371  0.342  0.757  1.0
  O  O15  1  0.725  0.705  0.596  1.0
  O  O16  1  0.680  0.652  0.919  1.0
  O  O17  1  0.007  0.657  0.747  1.0
  O  O18  1  0.665  0.028  0.741  1.0
  O  O19  1  0.304  0.052  0.596  1.0
  O  O20  1  0.338  0.009  0.919  1.0
  O  O21  1  0.697  0.970  0.097  1.0
  O  O22  1  0.646  0.971  0.420  1.0
  O  O23  1  0.337  0.971  0.259  1.0
  O  O24  1  0.020  0.361  0.243  1.0
  O  O25  1  0.289  0.304  0.096  1.0
  O  O26  1  0.292  0.337  0.416  1.0
  O  O27  1  0.653  0.656  0.245  1.0
  O  O28  1  0.000  0.672  0.420  1.0
  O  O29  1  0.049  0.740  0.095  1.0
[/CIF]
.