Materials Data on H3NO4 by Materials Project
Abstract
NH3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid, monohydrate molecules. N5+ 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 three 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 0.97 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry tomore »
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-706430
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; H3NO4; H-N-O
- OSTI Identifier:
- 1286183
- DOI:
- 10.17188/1286183
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on H3NO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286183.
Persson, Kristin, & Project, Materials. Materials Data on H3NO4 by Materials Project. United States. doi:10.17188/1286183.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on H3NO4 by Materials Project". United States. doi:10.17188/1286183. https://www.osti.gov/servlets/purl/1286183. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1286183,
title = {Materials Data on H3NO4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {NH3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid, monohydrate molecules. N5+ 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 three 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 0.97 Å. In the second 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 third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.},
doi = {10.17188/1286183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}