Materials Data on TiMnO3 by Materials Project

Abstract

MnTiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.17 Å. Mn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.01–2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to three equivalent Ti4+ and one Mn2+ atom to form distorted OTi3Mn trigonal pyramids that share corners with four equivalent OTi2Mn2 tetrahedra, corners with two equivalent OTi3Mn trigonal pyramids, edges with two equivalent OTi2Mn2 tetrahedra, and edges with two equivalent OTi3Mn trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Mn2+ atoms to form OTi2Mn2 tetrahedra that share corners with two equivalent OTi2Mn2 tetrahedra, corners with four equivalent OTi3Mn trigonal pyramids, an edgeedge with one OTi2Mn2 tetrahedra, and edges with two equivalent OTi3Mn trigonal pyramids.