Materials Data on NaAgI2O3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1654420· OSTI ID:1654420

NaAgO3II crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional and consists of eight hydriodic acid molecules and one NaAgO3I framework. In the NaAgO3I framework, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.09 Å. Ag1+ is bonded in a distorted single-bond geometry to one O2- and three equivalent I2+ atoms. The Ag–O bond length is 2.17 Å. There are one shorter (2.85 Å) and two longer (2.87 Å) Ag–I bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Ag1+ atom. I2+ is bonded in a trigonal non-coplanar geometry to three equivalent Ag1+ atoms.

• 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: 1654420
• Report Number(s): mp-1180419
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-I-Na-O
NaAgI2O3
crystal structure