Materials Data on VS2N3Cl2 by Materials Project

doi:10.17188/1270615

Title: Materials Data on VS2N3Cl2 by Materials Project

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Abstract

VN3S2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one VN3S2Cl2 cluster. V5+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The V–N bond length is 1.73 Å. There are a spread of V–Cl bond distances ranging from 2.25–2.52 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) N–S bond length. In the second N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.59 Å. In the third N+0.33+ site, N+0.33+ is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-559033

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; VS2N3Cl2; Cl-N-S-V

OSTI Identifier:: 1270615

DOI:: https://doi.org/10.17188/1270615

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                    The Materials Project. Materials Data on VS2N3Cl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270615.

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                    The Materials Project. Materials Data on VS2N3Cl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270615

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                    The Materials Project. 2020.  
"Materials Data on VS2N3Cl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270615.  https://www.osti.gov/servlets/purl/1270615. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1270615,

  title        = {Materials Data on VS2N3Cl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VN3S2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one VN3S2Cl2 cluster. V5+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The V–N bond length is 1.73 Å. There are a spread of V–Cl bond distances ranging from 2.25–2.52 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) N–S bond length. In the second N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.59 Å. In the third N+0.33+ site, N+0.33+ is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent V5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom.},

  doi          = {10.17188/1270615},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270615

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