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Title: Materials Data on SiW12C16(NO10)4 by Materials Project

Abstract

(W3C3NO10)4Si(C)4 is Krennerite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of eight methane molecules, two silicon molecules, and two W3C3NO10 clusters. In each W3C3NO10 cluster, there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.33 Å. In the second W6+ site, W6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.74–1.92 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.31 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.30 Å. The C–O bond length is 1.33 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.33 Å. In the third C1+ site, C1+ is bonded in a single-bond geometrymore » to one O2- atom. The C–O bond length is 1.26 Å. N3- is bonded in a distorted bent 120 degrees geometry to two C1+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one C1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one C1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two W6+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1179556
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; SiW12C16(NO10)4; C-N-O-Si-W
OSTI Identifier:
1753344
DOI:
https://doi.org/10.17188/1753344

Citation Formats

The Materials Project. Materials Data on SiW12C16(NO10)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753344.
The Materials Project. Materials Data on SiW12C16(NO10)4 by Materials Project. United States. doi:https://doi.org/10.17188/1753344
The Materials Project. 2020. "Materials Data on SiW12C16(NO10)4 by Materials Project". United States. doi:https://doi.org/10.17188/1753344. https://www.osti.gov/servlets/purl/1753344. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1753344,
title = {Materials Data on SiW12C16(NO10)4 by Materials Project},
author = {The Materials Project},
abstractNote = {(W3C3NO10)4Si(C)4 is Krennerite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of eight methane molecules, two silicon molecules, and two W3C3NO10 clusters. In each W3C3NO10 cluster, there are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.33 Å. In the second W6+ site, W6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.74–1.92 Å. In the third W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.31 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.30 Å. The C–O bond length is 1.33 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.33 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. N3- is bonded in a distorted bent 120 degrees geometry to two C1+ atoms. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one W6+ and one C1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and one C1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two W6+ atoms.},
doi = {10.17188/1753344},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}