Materials Data on V2H15(NO4)3 by Materials Project

doi:10.17188/1707346

Title: Materials Data on V2H15(NO4)3 by Materials Project

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Abstract

V2NH7O12(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four V2NH7O12 clusters. In each V2NH7O12 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.55 Å. In the second V5+ site, V5+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.52 Å. N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1179703

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; V2H15(NO4)3; H-N-O-V

OSTI Identifier:: 1707346

DOI:: https://doi.org/10.17188/1707346

Citation Formats


                    The Materials Project. Materials Data on V2H15(NO4)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1707346.

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                    The Materials Project. Materials Data on V2H15(NO4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707346

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                    The Materials Project. 2019.  
"Materials Data on V2H15(NO4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707346.  https://www.osti.gov/servlets/purl/1707346. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1707346,

  title        = {Materials Data on V2H15(NO4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {V2NH7O12(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four V2NH7O12 clusters. In each V2NH7O12 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.55 Å. In the second V5+ site, V5+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.52 Å. N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the seventh 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one H1+, and one O2- atom. The O–O bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one H1+, and one O2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.46 Å. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one O2- atom.},

  doi          = {10.17188/1707346},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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