Materials Data on H6N4O9 by Materials Project

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

DOI:https://doi.org/10.17188/1689770· OSTI ID:1689770

NH4NO3(HNO3)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of four nitric acid molecules and two NH4NO3 ribbons oriented in the (1, 0, 0) direction. In each NH4NO3 ribbon, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.03 Å) and two longer (1.06 Å) N–H bond length. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.32 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3+ and one O2- atom. The H–O bond length is 1.65 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one N3+ and two equivalent H1+ atoms. In the second 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: 1689770
• Report Number(s): mp-1180988
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-O
H6N4O9
crystal structure