Materials Data on NaCeO2 by Materials Project

Abstract

NaCeO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.42 Å) and two longer (3.05 Å) Na–O bond lengths. Ce3+ is bonded to six equivalent O2- atoms to form CeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent CeO6 octahedra, edges with four equivalent CeO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.41 Å) and four longer (2.42 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Ce3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Ce3+ atoms. There are two shorter (2.42 Å) and one longer (3.05 Å) O–Na bond lengths. There are one shorter (2.41 Å) and two longer (2.42 Å) O–Ce bond lengths. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and three equivalent Ce3+ atoms. There are one shorter (2.41 Å) and two longer (2.42 Å) O–Ce bond lengths.