Materials Data on Ca4Ti3O10 by Materials Project

Abstract

Ca4Ti3O10 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ca2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ti4+ atoms.