Materials Data on NbS3 by Materials Project

doi:10.17188/1680526

Title: Materials Data on NbS3 by Materials Project

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Abstract

NbS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbS3 sheet oriented in the (1, 0, -1) direction. there are three 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 2.52–2.61 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 2.49–2.85 Å. In the third 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 2.52–2.63 Å. There are nine inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. The S–S bond length is 2.11 Å. In the second S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. In the third S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. The S–S bond length is 2.08 Å. In the fourth S+1.67- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1190583

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:: 1680526

DOI:: https://doi.org/10.17188/1680526

Citation Formats


                    The Materials Project. Materials Data on NbS3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680526.

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                    The Materials Project. Materials Data on NbS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680526

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                    The Materials Project. 2020.  
"Materials Data on NbS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680526.  https://www.osti.gov/servlets/purl/1680526. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1680526,

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

  author       = {The Materials Project},

  abstractNote = {NbS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one NbS3 sheet oriented in the (1, 0, -1) direction. there are three 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 2.52–2.61 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 2.49–2.85 Å. In the third 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 2.52–2.63 Å. There are nine inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. The S–S bond length is 2.11 Å. In the second S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. In the third S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. The S–S bond length is 2.08 Å. In the fourth S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one S+1.67- atom. In the fifth S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the sixth S+1.67- site, S+1.67- is bonded in a distorted L-shaped geometry to two equivalent Nb5+ atoms. In the seventh S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the eighth S+1.67- site, S+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Nb5+ atoms. In the ninth S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms.},

  doi          = {10.17188/1680526},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1680526

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