Materials Data on VH8C10N3Cl4 by Materials Project

doi:10.17188/1286256

Title: Materials Data on VH8C10N3Cl4 by Materials Project

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Abstract

VC8N3H6Cl4(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules and four VC8N3H6Cl4 clusters. In each VC8N3H6Cl4 cluster, V5+ is bonded in a distorted octahedral geometry to three N3- and three Cl1- atoms. There are a spread of V–N bond distances ranging from 1.67–2.25 Å. There are a spread of V–Cl bond distances ranging from 2.27–2.33 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one H1+ atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two C and one N3- atom. There is one shorter (1.40 Å) and one longer (1.47 Å) C–C bond length. The C–N bond length is 1.36 Å. In the third C site, C is bonded in a distorted trigonal planar geometry to two C and one N3- atom. The C–C bond length is 1.40 Å. The C–N bond length is 1.36 Å. In the fourth C site, C is bondedmore »« less

Publication Date:: 2020-05-28

Other Number(s):: mp-706688

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-N-V; crystal structure; VH8C10N3Cl4

OSTI Identifier:: 1286256

DOI:: https://doi.org/10.17188/1286256

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                    Materials Data on VH8C10N3Cl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286256.

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                    Materials Data on VH8C10N3Cl4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286256

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                    2020.  
"Materials Data on VH8C10N3Cl4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286256.  https://www.osti.gov/servlets/purl/1286256. Pub date:Thu May 28 20:00:00 EDT 2020

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@article{osti_1286256,

  title        = {Materials Data on VH8C10N3Cl4 by Materials Project},

  
  abstractNote = {VC8N3H6Cl4(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules and four VC8N3H6Cl4 clusters. In each VC8N3H6Cl4 cluster, V5+ is bonded in a distorted octahedral geometry to three N3- and three Cl1- atoms. There are a spread of V–N bond distances ranging from 1.67–2.25 Å. There are a spread of V–Cl bond distances ranging from 2.27–2.33 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one H1+ atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two C and one N3- atom. There is one shorter (1.40 Å) and one longer (1.47 Å) C–C bond length. The C–N bond length is 1.36 Å. In the third C site, C is bonded in a distorted trigonal planar geometry to two C and one N3- atom. The C–C bond length is 1.40 Å. The C–N bond length is 1.36 Å. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.09 Å. In the fifth C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to two C and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the seventh C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. The C–H bond length is 1.09 Å. In the eighth C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–H bond length is 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one V5+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one V5+ and two C atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one V5+ and two C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1286256},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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