Materials Data on PH30W12C9N3O40 by Materials Project

doi:10.17188/1684586

Title: Materials Data on PH30W12C9N3O40 by Materials Project

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Abstract

(WO3)12(C3H7NH3)3PO4 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six phosphoric acid molecules, eighteen trimethylazanium molecules, and six WO3 clusters. In each WO3 cluster, there are four inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.96 Å. In the second W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.96 Å. In the third W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.96 Å. In the fourth W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.95 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the third O site, O is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196729

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; PH30W12C9N3O40; C-H-N-O-P-W

OSTI Identifier:: 1684586

DOI:: https://doi.org/10.17188/1684586

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                    The Materials Project. Materials Data on PH30W12C9N3O40 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1684586.

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                    The Materials Project. Materials Data on PH30W12C9N3O40 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684586

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                    The Materials Project. 2019.  
"Materials Data on PH30W12C9N3O40 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684586.  https://www.osti.gov/servlets/purl/1684586. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1684586,

  title        = {Materials Data on PH30W12C9N3O40 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(WO3)12(C3H7NH3)3PO4 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six phosphoric acid molecules, eighteen trimethylazanium molecules, and six WO3 clusters. In each WO3 cluster, there are four inequivalent W sites. In the first W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.96 Å. In the second W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.96 Å. In the third W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.96 Å. In the fourth W site, W is bonded in a 5-coordinate geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.74–1.95 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifth O site, O is bonded in a single-bond geometry to one W atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the eighth O site, O is bonded in a single-bond geometry to one W atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two W atoms.},

  doi          = {10.17188/1684586},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1684586

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