Materials Data on Na2Co2O3 by Materials Project

Abstract

Na2Co2O3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. Co2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Co2+ atoms to form corner-sharing ONa4Co2 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent Co2+ atoms.