Materials Data on NbAs3 by Materials Project

doi:10.17188/1679411

Title: Materials Data on NbAs3 by Materials Project

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Abstract

NbAs3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb3+ is bonded to twelve As1- atoms to form NbAs12 cuboctahedra that share corners with four equivalent NbAs12 cuboctahedra, edges with eight equivalent NbAs12 cuboctahedra, edges with sixteen equivalent AsNb4As8 cuboctahedra, faces with four equivalent NbAs12 cuboctahedra, and faces with eight equivalent AsNb4As8 cuboctahedra. There are four shorter (2.81 Å) and eight longer (3.03 Å) Nb–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to four equivalent Nb3+ and eight As1- atoms to form distorted AsNb4As8 cuboctahedra that share corners with twelve equivalent AsNb4As8 cuboctahedra, edges with eight equivalent NbAs12 cuboctahedra, edges with eight equivalent AsNb4As8 cuboctahedra, faces with four equivalent NbAs12 cuboctahedra, and faces with ten equivalent AsNb4As8 cuboctahedra. There are four shorter (2.81 Å) and four longer (3.03 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a square co-planar geometry to four equivalent Nb3+ and eight equivalent As1- atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1186217

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; NbAs3; As-Nb

OSTI Identifier:: 1679411

DOI:: https://doi.org/10.17188/1679411

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                    The Materials Project. Materials Data on NbAs3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679411.

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                    The Materials Project. Materials Data on NbAs3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679411

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                    The Materials Project. 2020.  
"Materials Data on NbAs3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679411.  https://www.osti.gov/servlets/purl/1679411. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1679411,

  title        = {Materials Data on NbAs3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbAs3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nb3+ is bonded to twelve As1- atoms to form NbAs12 cuboctahedra that share corners with four equivalent NbAs12 cuboctahedra, edges with eight equivalent NbAs12 cuboctahedra, edges with sixteen equivalent AsNb4As8 cuboctahedra, faces with four equivalent NbAs12 cuboctahedra, and faces with eight equivalent AsNb4As8 cuboctahedra. There are four shorter (2.81 Å) and eight longer (3.03 Å) Nb–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to four equivalent Nb3+ and eight As1- atoms to form distorted AsNb4As8 cuboctahedra that share corners with twelve equivalent AsNb4As8 cuboctahedra, edges with eight equivalent NbAs12 cuboctahedra, edges with eight equivalent AsNb4As8 cuboctahedra, faces with four equivalent NbAs12 cuboctahedra, and faces with ten equivalent AsNb4As8 cuboctahedra. There are four shorter (2.81 Å) and four longer (3.03 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a square co-planar geometry to four equivalent Nb3+ and eight equivalent As1- atoms.},

  doi          = {10.17188/1679411},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1679411

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