Materials Data on H3CNO2 by Materials Project
CH3NO2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two ammonia molecules, and two HC2O4 clusters. In each HC2O4 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.18 Å) and one longer (1.25 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1729352
- Report Number(s):
- mp-1224588
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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