Materials Data on H4N2O3 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1681990· OSTI ID:1681990

NH4NO3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two 1,1-dihydroxyhydrazine molecules; one ammonia molecule; one hydroxylamine, n-hydroxy- molecule; three water molecules; and one NH4NO3 cluster. In the NH4NO3 cluster, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one N1+ atom. The N–N bond length is 1.17 Å. In the second N1+ site, N1+ is bonded in a distorted trigonal planar geometry to one N1+ and two O2- atoms. There is one shorter (1.42 Å) and one longer (1.47 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the second 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 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 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one N1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a water-like 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: 1681990
• Report Number(s): mp-1181505
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-O
H4N2O3
crystal structure