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Title: Materials Data on H8C3O2 by Materials Project

Abstract

C3H8O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethoxymethane molecules. there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C+1.33- site, C+1.33- is bonded to two H1+ and two O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. Both C–O bond lengths are 1.42 Å. In the third C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry tomore » one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C+1.33- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C+1.33- atoms.« less

Publication Date:
Other Number(s):
mp-555128
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; H8C3O2; C-H-O
OSTI Identifier:
1268647
DOI:
10.17188/1268647

Citation Formats

The Materials Project. Materials Data on H8C3O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268647.
The Materials Project. Materials Data on H8C3O2 by Materials Project. United States. doi:10.17188/1268647.
The Materials Project. 2020. "Materials Data on H8C3O2 by Materials Project". United States. doi:10.17188/1268647. https://www.osti.gov/servlets/purl/1268647. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268647,
title = {Materials Data on H8C3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {C3H8O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethoxymethane molecules. there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C+1.33- site, C+1.33- is bonded to two H1+ and two O2- atoms to form corner-sharing CH2O2 tetrahedra. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. Both C–O bond lengths are 1.42 Å. In the third C+1.33- site, C+1.33- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two C+1.33- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C+1.33- atoms.},
doi = {10.17188/1268647},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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