Materials Data on NaAg(CO2)2 by Materials Project

Abstract

NaAg(CO2)2 crystallizes in the monoclinic P2_1 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 65–82°. There are a spread of Na–O bond distances ranging from 2.32–2.80 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.79 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one C3+ atom to form distorted corner-sharing ONa3C tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ag1+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ag1+, and one C3+ atom.