CaTiO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(2), one Ti(1), and two equivalent Ti(2) atoms to form distorted edge-sharing OCa2Ti3 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ti(2) atoms.
CaTiO2 crystallizes in the triclinic P-1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(4) atoms. The Ca(1)-O(1) bond length is 2.41 Å. There is one shorter (1.95 Å) and one longer (2.74 Å) Ca(1)-O(3) bond length. There is one shorter (2.05 Å) and one longer (2.82 Å) Ca(1)-O(4) bond length. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. The Ca(2)-O(3) bond length is 2.29 Å. The Ca(2)-O(4) bond length is 2.29 Å. There is one shorter (2.00 Å) and one longer (2.61 Å) Ca(2)-O(2) bond length. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Ti(1)-O(2) bond length is 2.18 Å. There is one shorter (1.92 Å) and one longer (2.15 Å) Ti(1)-O(1) bond length. There is one shorter (1.93 Å) and one longer (2.56 Å) Ti(1)-O(3) bond length. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. The Ti(2)-O(1) bond length is 2.00 Å. There is one shorter (1.80 Å) and one longer (2.47 Å) Ti(2)-O(2) bond length. There is one shorter (1.86 Å) and one longer (2.47 Å) Ti(2)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Ca(1), one Ti(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Ca(2), one Ti(1), and two equivalent Ti(2) atoms to form distorted edge-sharing OCa2Ti3 square pyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), and two equivalent Ti(2) atoms.