Materials Data on H4C5O2 by Materials Project
C5H4O2 is alpha Np-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two methyl methacrylate molecules. there are five inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the third C site, C is bonded in a distorted bent 120 degrees geometry to one C and two O2- atoms. The C–C bond length is 1.49 Å. There is one shorter (1.23 Å) and one longer (1.36 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifth C site, C is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one C 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:
- 1317036
- Report Number(s):
- mp-995218
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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