Materials Data on H6N4O9 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1743865· OSTI ID:1743865

NH(NH2O3)2HNO3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two nitric acid molecules, and two NH2O3 clusters. In each NH2O3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.39–1.51 Å. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one N3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to 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: 1743865
• Report Number(s): mp-1181373
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-O
H6N4O9
crystal structure