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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaAgSO5 by Materials Project

NaAgSO5 crystallizes in the triclinic P-1 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 2.30–2.58 Å. Ag3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.65 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.50 Å) and one longer (1.56 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ag3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ag3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one O2- atom. The O–O bond length is 1.26 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAg(SO2)2 by Materials Project

NaAgSO4S crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and one NaAgSO4 sheet oriented in the (0, 1, 0) direction. In the NaAgSO4 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form corner-sharing NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 69–71°. There are a spread of Na–O bond distances ranging from 2.33–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a distorted single-bond geometry to one O2- atom. The Ag–O bond length is 2.08 Å. In the second Ag3+ site, Ag3+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.09 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Ag3+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Ag3+ atom.

36 MATERIALS SCIENCE↗