Materials Data on NaAg(SO2)2 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1750707· OSTI ID:1750707

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1750707
• Report Number(s): mp-1196210
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Na-O-S
NaAg(SO2)2
crystal structure