Materials Data on H5C2ClO by Materials Project

doi:10.17188/1270904

Title: Materials Data on H5C2ClO by Materials Project

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Abstract

ClCH2CH2OH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloromethyl methyl ether molecules. there are two inequivalent C1- sites. In the first C1- site, C1- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the second C1- site, C1- is bonded to two H1+, one O2-, and one Cl1- atom to form distorted corner-sharing CH2ClO tetrahedra. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.37 Å. The C–Cl bond length is 1.86 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-559535

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; H5C2ClO; C-Cl-H-O

OSTI Identifier:: 1270904

DOI:: https://doi.org/10.17188/1270904

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                    The Materials Project. Materials Data on H5C2ClO by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270904.

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                    The Materials Project. Materials Data on H5C2ClO by Materials Project.  United States.  doi:https://doi.org/10.17188/1270904

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                    The Materials Project. 2020.  
"Materials Data on H5C2ClO by Materials Project".  United States.  doi:https://doi.org/10.17188/1270904.  https://www.osti.gov/servlets/purl/1270904. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1270904,

  title        = {Materials Data on H5C2ClO by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ClCH2CH2OH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloromethyl methyl ether molecules. there are two inequivalent C1- sites. In the first C1- site, C1- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the second C1- site, C1- is bonded to two H1+, one O2-, and one Cl1- atom to form distorted corner-sharing CH2ClO tetrahedra. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.37 Å. The C–Cl bond length is 1.86 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a bent 120 degrees geometry to two C1- atoms. Cl1- is bonded in a single-bond geometry to one C1- atom.},

  doi          = {10.17188/1270904},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270904

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