Materials Data on NbS3 by Materials Project

doi:10.17188/1272309

Title: Materials Data on NbS3 by Materials Project

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Abstract

NbS3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbS3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.50–2.69 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.47–2.66 Å. There are six inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.67- atom. The S–S bond length is 2.02 Å. In the second S+1.67- site, S+1.67- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing SNb4 trigonal pyramids. In the third S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fourth S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.67- atom. In the fifth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.67- atom. The S–S bondmore »« less

Authors:: The Materials Project

Publication Date:: Tue May 09 00:00:00 EDT 2017

Other Number(s):: mp-562100

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; NbS3; Nb-S

OSTI Identifier:: 1272309

DOI:: https://doi.org/10.17188/1272309

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                    The Materials Project. Materials Data on NbS3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1272309.

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                    The Materials Project. Materials Data on NbS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272309

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                    The Materials Project. 2017.  
"Materials Data on NbS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272309.  https://www.osti.gov/servlets/purl/1272309. Pub date:Tue May 09 00:00:00 EDT 2017

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@article{osti_1272309,

  title        = {Materials Data on NbS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbS3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbS3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.50–2.69 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.47–2.66 Å. There are six inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.67- atom. The S–S bond length is 2.02 Å. In the second S+1.67- site, S+1.67- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing SNb4 trigonal pyramids. In the third S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fourth S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.67- atom. In the fifth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.67- atom. The S–S bond length is 2.02 Å. In the sixth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.67- atom.},

  doi          = {10.17188/1272309},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 09 00:00:00 EDT 2017},

  month        = {Tue May 09 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1272309

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