Materials Data on Nb14S5 by Materials Project

doi:10.17188/1283805

Title: Materials Data on Nb14S5 by Materials Project

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Abstract

Nb14S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.69 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.52 Å) and two longer (2.56 Å) Nb–S bond lengths. In the third 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 fourth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.51 Å. In the fifth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.48 Å. In the sixth 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 2.50–2.77 Å. In the seventh Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.64 Å) and one longer (2.74 Å)more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-683941

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; Nb14S5; Nb-S

OSTI Identifier:: 1283805

DOI:: https://doi.org/10.17188/1283805

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                    The Materials Project. Materials Data on Nb14S5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283805.

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                    The Materials Project. Materials Data on Nb14S5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283805

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                    The Materials Project. 2020.  
"Materials Data on Nb14S5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283805.  https://www.osti.gov/servlets/purl/1283805. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1283805,

  title        = {Materials Data on Nb14S5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb14S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.69 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.52 Å) and two longer (2.56 Å) Nb–S bond lengths. In the third 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 fourth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.51 Å. In the fifth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.48 Å. In the sixth 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 2.50–2.77 Å. In the seventh Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.64 Å) and one longer (2.74 Å) Nb–S bond lengths. In the eighth Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–S bond lengths. In the ninth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.75 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Nb–S bond lengths. In the eleventh Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.70 Å. In the twelfth Nb site, Nb is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.58 Å. In the thirteenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. All Nb–S bond lengths are 2.55 Å. In the fourteenth Nb site, Nb is bonded to five S atoms to form distorted edge-sharing NbS5 trigonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.59 Å. There are five inequivalent S sites. In the first S site, S is bonded to seven Nb atoms to form a mixture of distorted corner, edge, and face-sharing SNb7 pentagonal bipyramids. In the second S site, S is bonded to seven Nb atoms to form a mixture of distorted corner, edge, and face-sharing SNb7 pentagonal bipyramids. In the third S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the fourth S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth S site, S is bonded in a 8-coordinate geometry to eight Nb atoms.},

  doi          = {10.17188/1283805},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1283805

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