The crystal structure described by CaTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(13), one O(3), and two equivalent O(1) atoms to form CaO4 tetrahedra that share  a cornercorner with one Ca(6)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-73°. In the second Ca site, Ca(2) is bonded to one O(5), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form CaO6 octahedra that share corners with three equivalent Ti(2)O4 tetrahedra, corners with three equivalent Ti(7)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Ca(5)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the third Ca site, Ca(3) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form CaO6 octahedra that share  a cornercorner with one Ti(2)O4 tetrahedra,  a cornercorner with one Ti(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ti(7)O4 tetrahedra,  an edgeedge with one Ca(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(11), one O(15), two equivalent O(10), and two equivalent O(12) atoms to form CaO6 octahedra that share corners with three equivalent Ti(5)O4 tetrahedra, corners with three equivalent Ti(8)O4 tetrahedra,  an edgeedge with one Ca(5)O6 octahedra,  an edgeedge with one Ca(6)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. In the fifth Ca site, Ca(5) is bonded to one O(14), one O(6), two equivalent O(12), and two equivalent O(4) atoms to form CaO6 octahedra that share  a cornercorner with one Ti(5)O4 tetrahedra,  a cornercorner with one Ti(7)O4 tetrahedra, corners with two equivalent Ti(2)O4 tetrahedra, corners with two equivalent Ti(8)O4 tetrahedra,  an edgeedge with one Ca(2)O6 octahedra,  an edgeedge with one Ca(4)O6 octahedra, and edges with four equivalent Ti(4)O6 octahedra. In the sixth Ca site, Ca(6) is bonded to one O(13), one O(18), two equivalent O(10), and two equivalent O(17) atoms to form CaO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ti(8)O4 tetrahedra, corners with two equivalent Ti(5)O4 tetrahedra, corners with two equivalent Ti(9)O4 tetrahedra,  an edgeedge with one Ca(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(6)O6 octahedra. There are nine inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O4 tetrahedra,  a cornercorner with one Ti(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ti(7)O4 tetrahedra,  an edgeedge with one Ca(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(9), and two equivalent O(4) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra, corners with two equivalent Ca(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ca(2)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the third Ti site, Ti(3) is bonded to one O(16), one O(3), two equivalent O(1), and two equivalent O(17) atoms to form TiO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Ti(9)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Ca(6)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(12), one O(14), one O(4), one O(6), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(5)O4 tetrahedra,  a cornercorner with one Ti(7)O4 tetrahedra, corners with two equivalent Ti(2)O4 tetrahedra, corners with two equivalent Ti(8)O4 tetrahedra,  an edgeedge with one Ca(2)O6 octahedra,  an edgeedge with one Ca(4)O6 octahedra, edges with two equivalent Ca(5)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the fifth Ti site, Ti(5) is bonded to one O(15), one O(6), and two equivalent O(10) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ca(5)O6 octahedra, corners with two equivalent Ca(6)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ca(4)O6 octahedra, and corners with four equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(13), one O(15), one O(16), one O(17), and one O(18) atom to form TiO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ti(8)O4 tetrahedra, corners with two equivalent Ti(5)O4 tetrahedra, corners with two equivalent Ti(9)O4 tetrahedra,  an edgeedge with one Ca(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ca(6)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(5), and two equivalent O(7) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ca(5)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ca(2)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the eighth Ti site, Ti(8) is bonded to one O(11), one O(18), and two equivalent O(12) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ca(6)O6 octahedra, corners with two equivalent Ca(5)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Ca(4)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the ninth Ti site, Ti(9) is bonded to one O(16), one O(8), and two equivalent O(17) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra, corners with two equivalent Ca(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Ti(1), and one Ti(3) atom to form distorted OCa2Ti2 tetrahedra that share  a cornercorner with one O(1)Ca2Ti2 tetrahedra,  a cornercorner with one O(13)Ca2Ti2 tetrahedra,  a cornercorner with one O(3)CaTi3 tetrahedra,  an edgeedge with one O(1)Ca2Ti2 tetrahedra, and  an edgeedge with one O(3)CaTi3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Ca(1), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(5), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ti(7), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Ti(5), and two equivalent Ti(4) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Ti(1), and one Ti(7) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Ti(9), and two equivalent Ti(1) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ti(2), and two equivalent Ti(4) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(6), one Ti(5), and one Ti(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ti(8), and two equivalent Ti(4) atoms. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(5), one Ti(4), and one Ti(8) atom. In the thirteenth O site, O(13) is bonded to one Ca(1), one Ca(6), and two equivalent Ti(6) atoms to form OCa2Ti2 tetrahedra that share  a cornercorner with one O(3)CaTi3 tetrahedra and corners with two equivalent O(1)Ca2Ti2 tetrahedra. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Ti(7), and two equivalent Ti(4) atoms. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ti(5), and two equivalent Ti(6) atoms. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ti(3), one Ti(9), and two equivalent Ti(6) atoms. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Ca(6), one Ti(3), one Ti(6), and one Ti(9) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Ca(6), one Ti(8), and two equivalent Ti(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.368
_cell_length_b   6.368
_cell_length_c   15.236
_cell_angle_alpha   89.081
_cell_angle_beta   89.081
_cell_angle_gamma   58.024
_symmetry_Int_Tables_number   1
_cell_volume   523.961
_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
  Ca  Ca0  1  0.831  0.831  0.962  1.0
  Ca  Ca1  1  0.167  0.167  0.668  1.0
  Ca  Ca2  1  0.335  0.335  0.834  1.0
  Ca  Ca3  1  0.839  0.839  0.328  1.0
  Ca  Ca4  1  0.000  0.000  0.500  1.0
  Ca  Ca5  1  0.668  0.668  0.167  1.0
  Ti  Ti6  1  0.829  0.332  0.837  1.0
  Ti  Ti7  1  0.504  0.504  0.622  1.0
  Ti  Ti8  1  0.493  0.493  0.007  1.0
  Ti  Ti9  1  0.332  0.829  0.837  1.0
  Ti  Ti10  1  0.505  0.996  0.499  1.0
  Ti  Ti11  1  0.173  0.173  0.289  1.0
  Ti  Ti12  1  0.996  0.505  0.499  1.0
  Ti  Ti13  1  0.197  0.644  0.159  1.0
  Ti  Ti14  1  0.827  0.827  0.712  1.0
  Ti  Ti15  1  0.644  0.197  0.159  1.0
  Ti  Ti16  1  0.496  0.496  0.378  1.0
  Ti  Ti17  1  0.157  0.157  0.040  1.0
  O  O18  1  0.664  0.216  0.918  1.0
  O  O19  1  0.510  0.510  0.749  1.0
  O  O20  1  0.216  0.664  0.918  1.0
  O  O21  1  0.641  0.641  0.913  1.0
  O  O22  1  0.358  0.825  0.579  1.0
  O  O23  1  0.991  0.991  0.760  1.0
  O  O24  1  0.178  0.178  0.416  1.0
  O  O25  1  0.508  0.968  0.758  1.0
  O  O26  1  0.825  0.358  0.579  1.0
  O  O27  1  0.156  0.156  0.916  1.0
  O  O28  1  0.340  0.340  0.579  1.0
  O  O29  1  0.968  0.508  0.758  1.0
  O  O30  1  0.031  0.488  0.243  1.0
  O  O31  1  0.661  0.661  0.420  1.0
  O  O32  1  0.174  0.642  0.421  1.0
  O  O33  1  0.488  0.031  0.243  1.0
  O  O34  1  0.854  0.854  0.106  1.0
  O  O35  1  0.822  0.822  0.584  1.0
  O  O36  1  0.016  0.016  0.245  1.0
  O  O37  1  0.642  0.174  0.421  1.0
  O  O38  1  0.325  0.325  0.075  1.0
  O  O39  1  0.824  0.328  0.078  1.0
  O  O40  1  0.490  0.490  0.250  1.0
  O  O41  1  0.328  0.824  0.078  1.0
[/CIF]
.
The crystal structure described by CaTi2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(13), one O(3), and two equivalent O(1) atoms to form CaO4 tetrahedra that share  a cornercorner with one Ca(6)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-73°. In the second Ca site, Ca(2) is bonded to one O(5), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form CaO6 octahedra that share corners with three equivalent Ti(2)O4 tetrahedra, corners with three equivalent Ti(7)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Ca(5)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the third Ca site, Ca(3) is bonded to one O(2), one O(8), two equivalent O(1), and two equivalent O(7) atoms to form CaO6 octahedra that share  a cornercorner with one Ti(2)O4 tetrahedra,  a cornercorner with one Ti(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ti(7)O4 tetrahedra,  an edgeedge with one Ca(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(11), one O(15), two equivalent O(10), and two equivalent O(12) atoms to form CaO6 octahedra that share corners with three equivalent Ti(5)O4 tetrahedra, corners with three equivalent Ti(8)O4 tetrahedra,  an edgeedge with one Ca(5)O6 octahedra,  an edgeedge with one Ca(6)O6 octahedra, edges with two equivalent Ti(4)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. In the fifth Ca site, Ca(5) is bonded to one O(14), one O(6), two equivalent O(12), and two equivalent O(4) atoms to form CaO6 octahedra that share  a cornercorner with one Ti(5)O4 tetrahedra,  a cornercorner with one Ti(7)O4 tetrahedra, corners with two equivalent Ti(2)O4 tetrahedra, corners with two equivalent Ti(8)O4 tetrahedra,  an edgeedge with one Ca(2)O6 octahedra,  an edgeedge with one Ca(4)O6 octahedra, and edges with four equivalent Ti(4)O6 octahedra. In the sixth Ca site, Ca(6) is bonded to one O(13), one O(18), two equivalent O(10), and two equivalent O(17) atoms to form CaO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ti(8)O4 tetrahedra, corners with two equivalent Ti(5)O4 tetrahedra, corners with two equivalent Ti(9)O4 tetrahedra,  an edgeedge with one Ca(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with four equivalent Ti(6)O6 octahedra. There are nine inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(2)O4 tetrahedra,  a cornercorner with one Ti(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ti(7)O4 tetrahedra,  an edgeedge with one Ca(2)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ca(3)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(2), one O(9), and two equivalent O(4) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra, corners with two equivalent Ca(5)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ca(2)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. In the third Ti site, Ti(3) is bonded to one O(16), one O(3), two equivalent O(1), and two equivalent O(17) atoms to form TiO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent Ti(9)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one Ca(6)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(12), one O(14), one O(4), one O(6), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(5)O4 tetrahedra,  a cornercorner with one Ti(7)O4 tetrahedra, corners with two equivalent Ti(2)O4 tetrahedra, corners with two equivalent Ti(8)O4 tetrahedra,  an edgeedge with one Ca(2)O6 octahedra,  an edgeedge with one Ca(4)O6 octahedra, edges with two equivalent Ca(5)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the fifth Ti site, Ti(5) is bonded to one O(15), one O(6), and two equivalent O(10) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ca(5)O6 octahedra, corners with two equivalent Ca(6)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ca(4)O6 octahedra, and corners with four equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(13), one O(15), one O(16), one O(17), and one O(18) atom to form TiO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ti(8)O4 tetrahedra, corners with two equivalent Ti(5)O4 tetrahedra, corners with two equivalent Ti(9)O4 tetrahedra,  an edgeedge with one Ca(4)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, edges with two equivalent Ca(6)O6 octahedra, and edges with two equivalent Ti(6)O6 octahedra. In the seventh Ti site, Ti(7) is bonded to one O(14), one O(5), and two equivalent O(7) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ca(5)O6 octahedra, corners with two equivalent Ca(3)O6 octahedra, corners with two equivalent Ti(4)O6 octahedra, corners with three equivalent Ca(2)O6 octahedra, and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-61°. In the eighth Ti site, Ti(8) is bonded to one O(11), one O(18), and two equivalent O(12) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ca(6)O6 octahedra, corners with two equivalent Ca(5)O6 octahedra, corners with two equivalent Ti(6)O6 octahedra, corners with three equivalent Ca(4)O6 octahedra, and corners with four equivalent Ti(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the ninth Ti site, Ti(9) is bonded to one O(16), one O(8), and two equivalent O(17) atoms to form TiO4 tetrahedra that share  a cornercorner with one Ca(3)O6 octahedra, corners with two equivalent Ca(6)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra, corners with three equivalent Ti(3)O6 octahedra, and corners with four equivalent Ti(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-59°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), one Ti(1), and one Ti(3) atom to form distorted OCa2Ti2 tetrahedra that share  a cornercorner with one O(1)Ca2Ti2 tetrahedra,  a cornercorner with one O(13)Ca2Ti2 tetrahedra,  a cornercorner with one O(3)CaTi3 tetrahedra,  an edgeedge with one O(1)Ca2Ti2 tetrahedra, and  an edgeedge with one O(3)CaTi3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Ti(2), and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Ca(1), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OCaTi3 tetrahedra. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(5), one Ti(2), and one Ti(4) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ti(7), and two equivalent Ti(1) atoms. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Ti(5), and two equivalent Ti(4) atoms. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ca(3), one Ti(1), and one Ti(7) atom. In the eighth O site, O(8) is bonded in a rectangular see-saw-like geometry to one Ca(3), one Ti(9), and two equivalent Ti(1) atoms. In the ninth O site, O(9) is bonded in a rectangular see-saw-like geometry to one Ca(2), one Ti(2), and two equivalent Ti(4) atoms. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(6), one Ti(5), and one Ti(6) atom. In the eleventh O site, O(11) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ti(8), and two equivalent Ti(4) atoms. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ca(5), one Ti(4), and one Ti(8) atom. In the thirteenth O site, O(13) is bonded to one Ca(1), one Ca(6), and two equivalent Ti(6) atoms to form OCa2Ti2 tetrahedra that share  a cornercorner with one O(3)CaTi3 tetrahedra and corners with two equivalent O(1)Ca2Ti2 tetrahedra. In the fourteenth O site, O(14) is bonded in a rectangular see-saw-like geometry to one Ca(5), one Ti(7), and two equivalent Ti(4) atoms. In the fifteenth O site, O(15) is bonded in a rectangular see-saw-like geometry to one Ca(4), one Ti(5), and two equivalent Ti(6) atoms. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Ti(3), one Ti(9), and two equivalent Ti(6) atoms. In the seventeenth O site, O(17) is bonded in a rectangular see-saw-like geometry to one Ca(6), one Ti(3), one Ti(6), and one Ti(9) atom. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Ca(6), one Ti(8), and two equivalent Ti(6) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.368
_cell_length_b   6.368
_cell_length_c   15.236
_cell_angle_alpha   89.081
_cell_angle_beta   89.081
_cell_angle_gamma   58.024
_symmetry_Int_Tables_number   1
_cell_volume   523.961
_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
  Ca  Ca0  1  0.831  0.831  0.962  1.0
  Ca  Ca1  1  0.167  0.167  0.668  1.0
  Ca  Ca2  1  0.335  0.335  0.834  1.0
  Ca  Ca3  1  0.839  0.839  0.328  1.0
  Ca  Ca4  1  0.000  0.000  0.500  1.0
  Ca  Ca5  1  0.668  0.668  0.167  1.0
  Ti  Ti6  1  0.829  0.332  0.837  1.0
  Ti  Ti7  1  0.504  0.504  0.622  1.0
  Ti  Ti8  1  0.493  0.493  0.007  1.0
  Ti  Ti9  1  0.332  0.829  0.837  1.0
  Ti  Ti10  1  0.505  0.996  0.499  1.0
  Ti  Ti11  1  0.173  0.173  0.289  1.0
  Ti  Ti12  1  0.996  0.505  0.499  1.0
  Ti  Ti13  1  0.197  0.644  0.159  1.0
  Ti  Ti14  1  0.827  0.827  0.712  1.0
  Ti  Ti15  1  0.644  0.197  0.159  1.0
  Ti  Ti16  1  0.496  0.496  0.378  1.0
  Ti  Ti17  1  0.157  0.157  0.040  1.0
  O  O18  1  0.664  0.216  0.918  1.0
  O  O19  1  0.510  0.510  0.749  1.0
  O  O20  1  0.216  0.664  0.918  1.0
  O  O21  1  0.641  0.641  0.913  1.0
  O  O22  1  0.358  0.825  0.579  1.0
  O  O23  1  0.991  0.991  0.760  1.0
  O  O24  1  0.178  0.178  0.416  1.0
  O  O25  1  0.508  0.968  0.758  1.0
  O  O26  1  0.825  0.358  0.579  1.0
  O  O27  1  0.156  0.156  0.916  1.0
  O  O28  1  0.340  0.340  0.579  1.0
  O  O29  1  0.968  0.508  0.758  1.0
  O  O30  1  0.031  0.488  0.243  1.0
  O  O31  1  0.661  0.661  0.420  1.0
  O  O32  1  0.174  0.642  0.421  1.0
  O  O33  1  0.488  0.031  0.243  1.0
  O  O34  1  0.854  0.854  0.106  1.0
  O  O35  1  0.822  0.822  0.584  1.0
  O  O36  1  0.016  0.016  0.245  1.0
  O  O37  1  0.642  0.174  0.421  1.0
  O  O38  1  0.325  0.325  0.075  1.0
  O  O39  1  0.824  0.328  0.078  1.0
  O  O40  1  0.490  0.490  0.250  1.0
  O  O41  1  0.328  0.824  0.078  1.0
[/CIF]
.