Materials Data on Na3V3H6O7 by Materials Project

doi:10.17188/1655954

Title: Materials Data on Na3V3H6O7 by Materials Project

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Abstract

Na3V3H6O7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3V3H6O7 cluster. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.26 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 2.17 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both Na–O bond lengths are 2.20 Å. There are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.93 Å) V–O bond length. In the second V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.96 Å) V–O bond length. In the third V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.76 Å) andmore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1212544

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; Na3V3H6O7; H-Na-O-V

OSTI Identifier:: 1655954

DOI:: https://doi.org/10.17188/1655954

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                    The Materials Project. Materials Data on Na3V3H6O7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1655954.

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                    The Materials Project. Materials Data on Na3V3H6O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1655954

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                    The Materials Project. 2019.  
"Materials Data on Na3V3H6O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1655954.  https://www.osti.gov/servlets/purl/1655954. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1655954,

  title        = {Materials Data on Na3V3H6O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na3V3H6O7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Na3V3H6O7 cluster. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.26 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 2.17 Å. In the third Na1+ site, Na1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both Na–O bond lengths are 2.20 Å. There are three inequivalent V+2.33+ sites. In the first V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.93 Å) V–O bond length. In the second V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.72 Å) and one longer (1.96 Å) V–O bond length. In the third V+2.33+ site, V+2.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.76 Å) and one longer (1.95 Å) V–O bond length. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the third H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. In the fourth H+0.67+ site, H+0.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one V+2.33+, and one H+0.67+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Na1+ and one V+2.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V+2.33+, and one H+0.67+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+2.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two H+0.67+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H+0.67+ atoms.},

  doi          = {10.17188/1655954},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1655954

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