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Title: Materials Data on PH30W12C9N3O40 by Materials Project

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 » 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.« less

Publication Date:
Other Number(s):
mp-1196729
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PH30W12C9N3O40; C-H-N-O-P-W
OSTI Identifier:
1684586
DOI:
https://doi.org/10.17188/1684586

Citation Formats

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