Materials Data on Nd5S9 by Materials Project

doi:10.17188/1654428

Title: Materials Data on Nd5S9 by Materials Project

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Abstract

Nd5S9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.00 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.05 Å. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.02 Å. In the fourth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.11 Å. In the fifth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.12 Å. There are ten inequivalent S+1.56- sites. In the first S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the second S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the third S+1.56-more »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1220359

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; Nd5S9; Nd-S

OSTI Identifier:: 1654428

DOI:: https://doi.org/10.17188/1654428

Citation Formats


                    The Materials Project. Materials Data on Nd5S9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654428.

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                    The Materials Project. Materials Data on Nd5S9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1654428

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                    The Materials Project. 2020.  
"Materials Data on Nd5S9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1654428.  https://www.osti.gov/servlets/purl/1654428. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1654428,

  title        = {Materials Data on Nd5S9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd5S9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Nd+2.80+ sites. In the first Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.00 Å. In the second Nd+2.80+ site, Nd+2.80+ is bonded in a 9-coordinate geometry to nine S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.05 Å. In the third Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.02 Å. In the fourth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.11 Å. In the fifth Nd+2.80+ site, Nd+2.80+ is bonded in a 8-coordinate geometry to eight S+1.56- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.12 Å. There are ten inequivalent S+1.56- sites. In the first S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the second S+1.56- site, S+1.56- is bonded in a 4-coordinate geometry to four Nd+2.80+ atoms. In the third S+1.56- site, S+1.56- is bonded in a 8-coordinate geometry to four Nd+2.80+ and four S+1.56- atoms. There are a spread of S–S bond distances ranging from 2.49–2.77 Å. In the fourth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the fifth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the sixth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to five Nd+2.80+ atoms. In the seventh S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the eighth S+1.56- site, S+1.56- is bonded to five Nd+2.80+ atoms to form a mixture of distorted edge and corner-sharing SNd5 trigonal bipyramids. In the ninth S+1.56- site, S+1.56- is bonded in a 6-coordinate geometry to four Nd+2.80+ and two equivalent S+1.56- atoms. In the tenth S+1.56- site, S+1.56- is bonded in a 5-coordinate geometry to four Nd+2.80+ and one S+1.56- atom.},

  doi          = {10.17188/1654428},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1654428

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