Materials Data on H4N2O3 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1278562· OSTI ID:1278562

NH4NO3 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two NH4NO3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a rectangular see-saw-like geometry to four H1+ atoms. There is two shorter (1.05 Å) and two longer (1.11 Å) N–H bond length. In the second N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a linear geometry to one N1+ and one O2- atom. The H–O bond length is 1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one N1+ and one H1+ 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: 1278562
• Report Number(s): mp-626113
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-O
H4N2O3
crystal structure