Materials Data on VH3(C2O3)2 by Materials Project

doi:10.17188/1728280

Title: Materials Data on VH3(C2O3)2 by Materials Project

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Abstract

VC3H3O5CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and two VC3H3O5 clusters. In each VC3H3O5 cluster, V5+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are three 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 O2- atom. The H–O bond length is 1.00 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1208136

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; VH3(C2O3)2; C-H-O-V

OSTI Identifier:: 1728280

DOI:: https://doi.org/10.17188/1728280

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                    The Materials Project. Materials Data on VH3(C2O3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1728280.

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                    The Materials Project. Materials Data on VH3(C2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1728280

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                    The Materials Project. 2019.  
"Materials Data on VH3(C2O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1728280.  https://www.osti.gov/servlets/purl/1728280. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1728280,

  title        = {Materials Data on VH3(C2O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {VC3H3O5CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and two VC3H3O5 clusters. In each VC3H3O5 cluster, V5+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are three 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 O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two H1+ atoms.},

  doi          = {10.17188/1728280},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1728280

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