Materials Data on Nb7As4 by Materials Project

doi:10.17188/1662220

Title: Materials Data on Nb7As4 by Materials Project

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Abstract

Nb7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.60 Å) and two longer (2.75 Å) Nb–As bond lengths. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.68 Å) and two longer (2.74 Å) Nb–As bond lengths. In the third Nb site, Nb is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.68–3.09 Å. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.57–2.78 Å. In the fifth Nb site, Nb is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.56–2.69 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1191483

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; Nb7As4; As-Nb

OSTI Identifier:: 1662220

DOI:: https://doi.org/10.17188/1662220

Citation Formats


                    The Materials Project. Materials Data on Nb7As4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662220.

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                    The Materials Project. Materials Data on Nb7As4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662220

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                    The Materials Project. 2019.  
"Materials Data on Nb7As4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662220.  https://www.osti.gov/servlets/purl/1662220. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1662220,

  title        = {Materials Data on Nb7As4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb7As4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Nb sites. In the first Nb site, Nb is bonded in a square co-planar geometry to four As atoms. There are two shorter (2.60 Å) and two longer (2.75 Å) Nb–As bond lengths. In the second Nb site, Nb is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.68 Å) and two longer (2.74 Å) Nb–As bond lengths. In the third Nb site, Nb is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.68–3.09 Å. In the fourth Nb site, Nb is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.57–2.78 Å. In the fifth Nb site, Nb is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.56–2.69 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.65–3.06 Å. In the seventh Nb site, Nb is bonded to five As atoms to form a mixture of distorted face, edge, and corner-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.59–2.66 Å. In the eighth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.68–2.96 Å. There are four inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Nb atoms. In the second As site, As is bonded to seven Nb atoms to form a mixture of distorted edge and corner-sharing AsNb7 pentagonal bipyramids. In the third As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to nine Nb atoms.},

  doi          = {10.17188/1662220},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1662220

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