CaTi2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. In the second Ti site, Ti(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Ti3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OCa2Ti3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Ti(1), and two equivalent Ti(2) atoms.
CaTi2O4 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Ca(1)-O(1) bond lengths are 2.38 Å. There is one shorter (2.55 Å) and one longer (2.63 Å) Ca(1)-O(2) bond length. Both Ca(1)-O(3) bond lengths are 2.37 Å. Both Ca(1)-O(4) bond lengths are 2.50 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. The Ti(1)-O(4) bond length is 2.06 Å. Both Ti(1)-O(2) bond lengths are 2.04 Å. There is one shorter (2.06 Å) and two longer (2.09 Å) Ti(1)-O(3) bond lengths. In the second Ti site, Ti(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. The Ti(2)-O(2) bond length is 2.05 Å. Both Ti(2)-O(4) bond lengths are 2.12 Å. There is one shorter (2.02 Å) and two longer (2.10 Å) Ti(2)-O(1) bond lengths. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and three equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing OCa2Ti3 trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Ca(1), one Ti(2), and two equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OCa2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Ca(1) and three equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OCa2Ti3 square pyramids. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ca(1), one Ti(1), and two equivalent Ti(2) atoms.