Materials Data on NaAgH2(SO2)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1690748· OSTI ID:1690748

NaAgH2SO4S crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four hydrogen sulfide molecules and one NaAgH2SO4 sheet oriented in the (0, 1, 0) direction. In the NaAgH2SO4 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.87 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one O2- atom. The Ag–O bond length is 2.77 Å. In the second Ag1+ site, Ag1+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.65 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ag1+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Ag1+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S2+ 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: 1690748
• Report Number(s): mp-1196131
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-H-Na-O-S
NaAgH2(SO2)2
crystal structure