Materials Data on Nb11S12 by Materials Project

doi:10.17188/1708508

Title: Materials Data on Nb11S12 by Materials Project

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Abstract

(Nb)3(NbS3)2(NbS)6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of six niobium molecules; four NbS sheets oriented in the (0, 0, 1) direction; and two NbS3 sheets oriented in the (0, 0, 1) direction. In each NbS sheet, there are three inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Nb–S bond lengths. In the second Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) Nb–S bond lengths. In the third Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1173629

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; Nb11S12; Nb-S

OSTI Identifier:: 1708508

DOI:: https://doi.org/10.17188/1708508

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                    The Materials Project. Materials Data on Nb11S12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1708508.

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                    The Materials Project. Materials Data on Nb11S12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1708508

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                    The Materials Project. 2020.  
"Materials Data on Nb11S12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1708508.  https://www.osti.gov/servlets/purl/1708508. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1708508,

  title        = {Materials Data on Nb11S12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Nb)3(NbS3)2(NbS)6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of six niobium molecules; four NbS sheets oriented in the (0, 0, 1) direction; and two NbS3 sheets oriented in the (0, 0, 1) direction. In each NbS sheet, there are three inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Nb–S bond lengths. In the second Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.46 Å) Nb–S bond lengths. In the third Nb+2.18+ site, Nb+2.18+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Nb+2.18+ atoms. In each NbS3 sheet, there are two inequivalent Nb+2.18+ sites. In the first Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. In the second Nb+2.18+ site, Nb+2.18+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.42–2.46 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to two Nb+2.18+ atoms. In the sixth S2- site, S2- is bonded in an L-shaped geometry to two Nb+2.18+ atoms.},

  doi          = {10.17188/1708508},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1708508

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