Materials Data on Nb3InSe12 by Materials Project

doi:10.17188/1197150

Title: Materials Data on Nb3InSe12 by Materials Project

Abstract

Nb3InSe12 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are four shorter (2.66 Å) and four longer (2.75 Å) Nb–Se bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Nb–Se bond distances ranging from 2.63–2.78 Å. In3+ is bonded in a rectangular see-saw-like geometry to four equivalent Se+1.50- atoms. All In–Se bond lengths are 2.93 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two Nb5+ and one In3+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom.

Publication Date:: 2020-04-29

Other Number(s):: mp-21751

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Nb3InSe12; In-Nb-Se

OSTI Identifier:: 1197150

DOI:: https://doi.org/10.17188/1197150

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                    The Materials Project. Materials Data on Nb3InSe12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197150.

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                    The Materials Project. Materials Data on Nb3InSe12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197150

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                    The Materials Project. 2020.  
"Materials Data on Nb3InSe12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197150.  https://www.osti.gov/servlets/purl/1197150. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1197150,

  title        = {Materials Data on Nb3InSe12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3InSe12 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are four shorter (2.66 Å) and four longer (2.75 Å) Nb–Se bond lengths. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Nb–Se bond distances ranging from 2.63–2.78 Å. In3+ is bonded in a rectangular see-saw-like geometry to four equivalent Se+1.50- atoms. All In–Se bond lengths are 2.93 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 3-coordinate geometry to two Nb5+ and one In3+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and one Se+1.50- atom.},

  doi          = {10.17188/1197150},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)