Materials Data on Cs3Nb2S11 by Materials Project

doi:10.17188/1281568

Title: Materials Data on Cs3Nb2S11 by Materials Project

Abstract

Cs3Nb2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.16 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–3.04 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–2.99 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the second S+1.18- site, S+1.18- is bonded in amore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-669313

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; Cs3Nb2S11; Cs-Nb-S

OSTI Identifier:: 1281568

DOI:: 10.17188/1281568

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                    The Materials Project. Materials Data on Cs3Nb2S11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281568.

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                    The Materials Project. Materials Data on Cs3Nb2S11 by Materials Project.  United States.  doi:10.17188/1281568.

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                    The Materials Project. 2020.  
"Materials Data on Cs3Nb2S11 by Materials Project".  United States.  doi:10.17188/1281568.  https://www.osti.gov/servlets/purl/1281568. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1281568,

  title        = {Materials Data on Cs3Nb2S11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cs3Nb2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–4.16 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–3.04 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Nb–S bond distances ranging from 2.24–2.99 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Nb5+ atom. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Nb5+ atoms. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb5+ atoms. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four Cs1+ and one Nb5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Nb5+, and one S+1.18- atom. The S–S bond length is 2.08 Å. In the eighth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Nb5+ atoms. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Nb5+ atom. In the tenth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Nb5+ atom. In the eleventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Nb5+, and one S+1.18- atom.},

  doi          = {10.17188/1281568},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)