Materials Data on B10H33C10I by Materials Project

doi:10.17188/1662309

Title: Materials Data on B10H33C10I by Materials Project

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Abstract

B3(CH4)2(BH)4(CH2)4(CH3)2B3C2H7I crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight methane molecules, four methane molecules, two B3(CH4)2 clusters, and two B3C2H7I clusters. In each B3(CH4)2 cluster, there are three inequivalent B+1.20+ sites. In the first B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+1.20+ site, B+1.20+ is bonded in a trigonal non-coplanar geometry to one C4- and two H+0.88+ atoms. The B–C bond length is 1.59 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) B–H bond length. In the third B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to one B+1.20+, one C4-, and two H+0.88+ atoms. The C–C bond length is 1.54 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-29

Other Number(s):: mp-1195030

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; B10H33C10I; B-C-H-I

OSTI Identifier:: 1662309

DOI:: https://doi.org/10.17188/1662309

Citation Formats


                    The Materials Project. Materials Data on B10H33C10I by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662309.

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                    The Materials Project. Materials Data on B10H33C10I by Materials Project.  United States.  doi:https://doi.org/10.17188/1662309

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                    The Materials Project. 2020.  
"Materials Data on B10H33C10I by Materials Project".  United States.  doi:https://doi.org/10.17188/1662309.  https://www.osti.gov/servlets/purl/1662309. Pub date:Fri May 29 00:00:00 EDT 2020

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@article{osti_1662309,

  title        = {Materials Data on B10H33C10I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {B3(CH4)2(BH)4(CH2)4(CH3)2B3C2H7I crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight methane molecules, four methane molecules, two B3(CH4)2 clusters, and two B3C2H7I clusters. In each B3(CH4)2 cluster, there are three inequivalent B+1.20+ sites. In the first B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+1.20+ site, B+1.20+ is bonded in a trigonal non-coplanar geometry to one C4- and two H+0.88+ atoms. The B–C bond length is 1.59 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) B–H bond length. In the third B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to one B+1.20+, one C4-, and two H+0.88+ atoms. The C–C bond length is 1.54 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted water-like geometry to one C4- and two equivalent H+0.88+ atoms. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are seven inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the third H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the fifth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the sixth H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the seventh H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. The H–C bond length is 1.10 Å. In each B3C2H7I cluster, there are three inequivalent B+1.20+ sites. In the first B+1.20+ site, B+1.20+ is bonded in a water-like geometry to one H+0.88+ and one I1- atom. The B–H bond length is 1.31 Å. The B–I bond length is 2.19 Å. In the second B+1.20+ site, B+1.20+ is bonded in a trigonal non-coplanar geometry to one C4- and two H+0.88+ atoms. The B–C bond length is 1.58 Å. There is one shorter (1.37 Å) and one longer (1.39 Å) B–H bond length. In the third B+1.20+ site, B+1.20+ is bonded in a water-like geometry to two H+0.88+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to one B+1.20+, one C4-, and two H+0.88+ atoms. The C–C bond length is 1.54 Å. Both C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a water-like geometry to one C4- and two H+0.88+ atoms. The C–H bond length is 1.11 Å. There are seven inequivalent H+0.88+ sites. In the first H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one B+1.20+ atom. In the second H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the third H+0.88+ site, H+0.88+ is bonded in an L-shaped geometry to two B+1.20+ atoms. In the fourth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the fifth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the sixth H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.88+ site, H+0.88+ is bonded in a single-bond geometry to one C4- atom. I1- is bonded in a single-bond geometry to one B+1.20+ atom.},

  doi          = {10.17188/1662309},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1662309

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