Materials Data on NaCeTi2O6 by Materials Project

Abstract

NaCeTi2O6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.39 Å) and six longer (2.76 Å) Na–O bond lengths. Ce3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.33 Å) and six longer (2.75 Å) Ce–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ce3+, and two equivalent Ti4+ atoms.