Materials Data on HoTiO3 by Materials Project

Abstract

HoTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.71 Å. Ti3+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 2.04–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Ti3+ atoms to form distorted corner-sharing OHo2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent Ti3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent Ti3+ atoms.