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Title: Materials Data on SiMo12H24C6N3O40 by Materials Project

Abstract

SiMo12O40((CH3)2NH2)3 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen dimethylazanium molecules and six SiMo12O40 clusters. In each SiMo12O40 cluster, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.40 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.37 Å. Si is bonded in a tetrahedral geometry to four O atoms. All Si–O bond lengths are 1.64 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the fourthmore » O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three equivalent Mo and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to three Mo and one Si atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom.« less

Publication Date:
Other Number(s):
mp-744841
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; SiMo12H24C6N3O40; C-H-Mo-N-O-Si
OSTI Identifier:
1288337
DOI:
https://doi.org/10.17188/1288337

Citation Formats

The Materials Project. Materials Data on SiMo12H24C6N3O40 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1288337.
The Materials Project. Materials Data on SiMo12H24C6N3O40 by Materials Project. United States. doi:https://doi.org/10.17188/1288337
The Materials Project. 2019. "Materials Data on SiMo12H24C6N3O40 by Materials Project". United States. doi:https://doi.org/10.17188/1288337. https://www.osti.gov/servlets/purl/1288337. Pub date:Tue Nov 05 00:00:00 EST 2019
@article{osti_1288337,
title = {Materials Data on SiMo12H24C6N3O40 by Materials Project},
author = {The Materials Project},
abstractNote = {SiMo12O40((CH3)2NH2)3 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen dimethylazanium molecules and six SiMo12O40 clusters. In each SiMo12O40 cluster, there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.40 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.40 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.37 Å. Si is bonded in a tetrahedral geometry to four O atoms. All Si–O bond lengths are 1.64 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three equivalent Mo and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to three Mo and one Si atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom.},
doi = {10.17188/1288337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}