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Title: Materials Data on H2CO by Materials Project

Abstract

CH2O crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four 1,3,5,7,9-pentaoxecane molecules. there are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to two equivalent H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.42 Å. In the second C2+ site, C2+ is bonded to two H and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.41 Å) and one longer (1.43 Å) C–O bond length. In the third C2+ site, C2+ is bonded to two H and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. In the third H site, H is bonded in a single-bond geometry to one C2+ atom. In the fourth Hmore » site, H is bonded in a single-bond geometry to one C2+ atom. In the fifth H site, H is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent C2+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two C2+ atoms.« less

Publication Date:
Other Number(s):
mp-555711
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; H2CO; C-H-O
OSTI Identifier:
1268947
DOI:
10.17188/1268947

Citation Formats

The Materials Project. Materials Data on H2CO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268947.
The Materials Project. Materials Data on H2CO by Materials Project. United States. doi:10.17188/1268947.
The Materials Project. 2020. "Materials Data on H2CO by Materials Project". United States. doi:10.17188/1268947. https://www.osti.gov/servlets/purl/1268947. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1268947,
title = {Materials Data on H2CO by Materials Project},
author = {The Materials Project},
abstractNote = {CH2O crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four 1,3,5,7,9-pentaoxecane molecules. there are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded to two equivalent H and two equivalent O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. Both C–O bond lengths are 1.42 Å. In the second C2+ site, C2+ is bonded to two H and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.41 Å) and one longer (1.43 Å) C–O bond length. In the third C2+ site, C2+ is bonded to two H and two O2- atoms to form corner-sharing CH2O2 tetrahedra. Both C–H bond lengths are 1.10 Å. There is one shorter (1.42 Å) and one longer (1.43 Å) C–O bond length. There are five inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. In the third H site, H is bonded in a single-bond geometry to one C2+ atom. In the fourth H site, H is bonded in a single-bond geometry to one C2+ atom. In the fifth H site, H is bonded in a single-bond geometry to one C2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent C2+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two C2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two C2+ atoms.},
doi = {10.17188/1268947},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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