Materials Data on B2H4C by Materials Project

doi:10.17188/1204140

Title: Materials Data on B2H4C by Materials Project

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Abstract

B2CH4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B2CH4 clusters. there are four inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to three B, two C4-, and one H1+ atom. There is one shorter (1.73 Å) and two longer (1.78 Å) B–B bond length. Both B–C bond lengths are 1.75 Å. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to one B, one C4-, and two H1+ atoms. The B–C bond length is 1.53 Å. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fourth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B, one C4-, and two H1+ atoms. The B–C bond length is 1.53 Å. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. There are two inequivalent C4- sites.more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-29655

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; B2H4C; B-C-H

OSTI Identifier:: 1204140

DOI:: https://doi.org/10.17188/1204140

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                    The Materials Project. Materials Data on B2H4C by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204140.

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                    The Materials Project. Materials Data on B2H4C by Materials Project.  United States.  doi:https://doi.org/10.17188/1204140

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                    The Materials Project. 2020.  
"Materials Data on B2H4C by Materials Project".  United States.  doi:https://doi.org/10.17188/1204140.  https://www.osti.gov/servlets/purl/1204140. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1204140,

  title        = {Materials Data on B2H4C by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B2CH4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B2CH4 clusters. there are four inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to three B, two C4-, and one H1+ atom. There is one shorter (1.73 Å) and two longer (1.78 Å) B–B bond length. Both B–C bond lengths are 1.75 Å. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a distorted trigonal non-coplanar geometry to one B and three H1+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B site, B is bonded in a distorted trigonal non-coplanar geometry to one B, one C4-, and two H1+ atoms. The B–C bond length is 1.53 Å. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. In the fourth B site, B is bonded in a distorted trigonal non-coplanar geometry to one B, one C4-, and two H1+ atoms. The B–C bond length is 1.53 Å. There is one shorter (1.19 Å) and one longer (1.32 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to two B, one C4-, and one H1+ atom. The C–C bond length is 1.43 Å. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 2-coordinate geometry to two B, one C4-, and one H1+ atom. The C–H bond length is 1.09 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B atoms. In the sixth H1+ site, H1+ is bonded in an L-shaped geometry to two B atoms. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B atom.},

  doi          = {10.17188/1204140},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204140

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