Materials Data on Nb21S8 by Materials Project

doi:10.17188/1205621

Title: Materials Data on Nb21S8 by Materials Project

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Abstract

Nb21S8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the second Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.50 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.45–2.84 Å. In the fourth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent S atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Nb–S bond lengths. In the fifth Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.66 Å. In the sixth Nb site, Nb is bonded in a square co-planar geometry to four equivalent S atoms. All Nb–S bond lengths are 2.57 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 8-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-31381

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; Nb21S8; Nb-S

OSTI Identifier:: 1205621

DOI:: https://doi.org/10.17188/1205621

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                    The Materials Project. Materials Data on Nb21S8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1205621.

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                    The Materials Project. Materials Data on Nb21S8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1205621

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                    The Materials Project. 2020.  
"Materials Data on Nb21S8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1205621.  https://www.osti.gov/servlets/purl/1205621. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1205621,

  title        = {Materials Data on Nb21S8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb21S8 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.50 Å) and two longer (2.59 Å) Nb–S bond lengths. In the second Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.50 Å. In the third Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.45–2.84 Å. In the fourth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four equivalent S atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Nb–S bond lengths. In the fifth Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.66 Å. In the sixth Nb site, Nb is bonded in a square co-planar geometry to four equivalent S atoms. All Nb–S bond lengths are 2.57 Å. There are two inequivalent S sites. In the first S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the second S site, S is bonded in a 7-coordinate geometry to seven Nb atoms.},

  doi          = {10.17188/1205621},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1205621

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