Materials Data on NaCO2 by Materials Project

Abstract

NaCO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 66–80°. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+ and one C3+ atom.