Materials Data on SiMo12H24C6N3O40 by Materials Project

doi:10.17188/1288337

Title: Materials Data on SiMo12H24C6N3O40 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-11-05

Other Number(s):: mp-744841

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; 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.

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                    The Materials Project. Materials Data on SiMo12H24C6N3O40 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288337

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1288337

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