MnTiO3 crystallizes in the triclinic P-1 space group. Ti(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Mn(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Mn(1) atoms to form distorted OTi2Mn2 trigonal pyramids that share corners with four equivalent O(3)Ti2Mn2 tetrahedra, corners with two equivalent O(1)Ti2Mn2 trigonal pyramids, corners with six equivalent O(2)Ti3Mn trigonal pyramids, edges with two equivalent O(3)Ti2Mn2 tetrahedra,  an edgeedge with one O(1)Ti2Mn2 trigonal pyramid, and  an edgeedge with one O(2)Ti3Mn trigonal pyramid. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Mn(1) atom to form distorted OTi3Mn trigonal pyramids that share corners with four equivalent O(3)Ti2Mn2 tetrahedra, corners with two equivalent O(2)Ti3Mn trigonal pyramids, corners with six equivalent O(1)Ti2Mn2 trigonal pyramids, edges with two equivalent O(3)Ti2Mn2 tetrahedra,  an edgeedge with one O(1)Ti2Mn2 trigonal pyramid, and edges with two equivalent O(2)Ti3Mn trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Mn(1) atoms to form OTi2Mn2 tetrahedra that share corners with two equivalent O(3)Ti2Mn2 tetrahedra, corners with four equivalent O(1)Ti2Mn2 trigonal pyramids, corners with four equivalent O(2)Ti3Mn trigonal pyramids,  an edgeedge with one O(3)Ti2Mn2 tetrahedra, edges with two equivalent O(1)Ti2Mn2 trigonal pyramids, and edges with two equivalent O(2)Ti3Mn trigonal pyramids.
MnTiO3 crystallizes in the triclinic P-1 space group. Ti(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Both Ti(1)-O(1) bond lengths are 2.04 Å. There is one shorter (1.98 Å) and one longer (2.12 Å) Ti(1)-O(3) bond length. There are a spread of Ti(1)-O(2) bond distances ranging from 2.01-2.17 Å. Mn(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Mn(1)-O(2) bond length is 2.11 Å. There is one shorter (2.01 Å) and one longer (2.49 Å) Mn(1)-O(1) bond length. There is one shorter (2.04 Å) and one longer (2.05 Å) Mn(1)-O(3) bond length. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(1) and two equivalent Mn(1) atoms to form distorted OTi2Mn2 trigonal pyramids that share corners with four equivalent O(3)Ti2Mn2 tetrahedra, corners with two equivalent O(1)Ti2Mn2 trigonal pyramids, corners with six equivalent O(2)Ti3Mn trigonal pyramids, edges with two equivalent O(3)Ti2Mn2 tetrahedra,  an edgeedge with one O(1)Ti2Mn2 trigonal pyramid, and  an edgeedge with one O(2)Ti3Mn trigonal pyramid. In the second O site, O(2) is bonded to three equivalent Ti(1) and one Mn(1) atom to form distorted OTi3Mn trigonal pyramids that share corners with four equivalent O(3)Ti2Mn2 tetrahedra, corners with two equivalent O(2)Ti3Mn trigonal pyramids, corners with six equivalent O(1)Ti2Mn2 trigonal pyramids, edges with two equivalent O(3)Ti2Mn2 tetrahedra,  an edgeedge with one O(1)Ti2Mn2 trigonal pyramid, and edges with two equivalent O(2)Ti3Mn trigonal pyramids. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Mn(1) atoms to form OTi2Mn2 tetrahedra that share corners with two equivalent O(3)Ti2Mn2 tetrahedra, corners with four equivalent O(1)Ti2Mn2 trigonal pyramids, corners with four equivalent O(2)Ti3Mn trigonal pyramids,  an edgeedge with one O(3)Ti2Mn2 tetrahedra, edges with two equivalent O(1)Ti2Mn2 trigonal pyramids, and edges with two equivalent O(2)Ti3Mn trigonal pyramids.