Materials Data on NdTiO3 by Materials Project

Abstract

NdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.75 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are two shorter (2.04 Å) and four longer (2.06 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd2+ and two equivalent Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra.