Materials Data on Na3NO3 by Materials Project

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

DOI:https://doi.org/10.17188/1676827· OSTI ID:1676827

Na3ONO2 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are two shorter (2.33 Å) and four longer (2.60 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.58 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one N3+ 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: 1676827
• Report Number(s): mp-1176513
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-Na-O
Na3NO3
crystal structure