Materials Data on VH11C3(ClO2)2 by Materials Project

doi:10.17188/1700199

Title: Materials Data on VH11C3(ClO2)2 by Materials Project

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Abstract

VC3H11(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four VC3H11(O2Cl)2 clusters. V3+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of V–O bond distances ranging from 1.61–2.24 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) V–Cl bond lengths. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the second C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Inmore »« less

Publication Date:: 2019-01-12

Other Number(s):: mp-1203718

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cl-H-O-V; VH11C3(ClO2)2; crystal structure

OSTI Identifier:: 1700199

DOI:: https://doi.org/10.17188/1700199

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                    Materials Data on VH11C3(ClO2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1700199.

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                    Materials Data on VH11C3(ClO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1700199

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                    2019.  
"Materials Data on VH11C3(ClO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1700199.  https://www.osti.gov/servlets/purl/1700199. Pub date:Sat Jan 12 04:00:00 UTC 2019

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@article{osti_1700199,

  title        = {Materials Data on VH11C3(ClO2)2 by Materials Project},

  
  abstractNote = {VC3H11(O2Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four VC3H11(O2Cl)2 clusters. V3+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of V–O bond distances ranging from 1.61–2.24 Å. There are one shorter (2.32 Å) and one longer (2.41 Å) V–Cl bond lengths. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the second C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C+1.33- site, C+1.33- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. 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. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V3+ and one C+1.33- atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one C+1.33-, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one C+1.33-, and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom.},

  doi          = {10.17188/1700199},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1700199

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