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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaAg(CO2)2 by Materials Project

NaAg(CO2)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.94 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. Both C–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ag1+, and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ag1+, and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ag1+, and one C3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one Ag1+, and one C3+ atom to form distorted corner-sharing ONa2AgC tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAg(CO2)2 by Materials Project

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.

36 MATERIALS SCIENCE↗