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Title: Materials Data on H4C5O2 by Materials Project

Abstract

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. Inmore » 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.« less

Publication Date:
Other Number(s):
mp-995218
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; H4C5O2; C-H-O
OSTI Identifier:
1317036
DOI:
10.17188/1317036

Citation Formats

The Materials Project. Materials Data on H4C5O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317036.
The Materials Project. Materials Data on H4C5O2 by Materials Project. United States. doi:10.17188/1317036.
The Materials Project. 2020. "Materials Data on H4C5O2 by Materials Project". United States. doi:10.17188/1317036. https://www.osti.gov/servlets/purl/1317036. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1317036,
title = {Materials Data on H4C5O2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1317036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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