Materials Data on K7NbAs4 by Materials Project

doi:10.17188/1193077

Title: Materials Data on K7NbAs4 by Materials Project

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Abstract

K7NbAs4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with two equivalent NbAs4 tetrahedra, corners with four equivalent KAs4 tetrahedra, and an edgeedge with one NbAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.25–3.47 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.79 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four As3- atoms. The K–K bond length is 3.36 Å. There are a spread of K–As bond distances ranging from 3.20–3.56 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.49–3.87 Å. In the fifth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are one shorter (3.26 Å) and two longer (3.36 Å) K–As bond lengths. Nb5+ is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-18361

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; K7NbAs4; As-K-Nb

OSTI Identifier:: 1193077

DOI:: https://doi.org/10.17188/1193077

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                    The Materials Project. Materials Data on K7NbAs4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1193077.

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                    The Materials Project. Materials Data on K7NbAs4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1193077

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                    The Materials Project. 2020.  
"Materials Data on K7NbAs4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1193077.  https://www.osti.gov/servlets/purl/1193077. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1193077,

  title        = {Materials Data on K7NbAs4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K7NbAs4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four As3- atoms to form distorted KAs4 tetrahedra that share corners with two equivalent NbAs4 tetrahedra, corners with four equivalent KAs4 tetrahedra, and an edgeedge with one NbAs4 tetrahedra. There are a spread of K–As bond distances ranging from 3.25–3.47 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of K–As bond distances ranging from 3.44–3.79 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one K1+ and four As3- atoms. The K–K bond length is 3.36 Å. There are a spread of K–As bond distances ranging from 3.20–3.56 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to one K1+ and four As3- atoms. There are a spread of K–As bond distances ranging from 3.49–3.87 Å. In the fifth K1+ site, K1+ is bonded in a distorted trigonal non-coplanar geometry to three As3- atoms. There are one shorter (3.26 Å) and two longer (3.36 Å) K–As bond lengths. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share corners with four equivalent KAs4 tetrahedra and edges with two equivalent KAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.56 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 5-coordinate geometry to seven K1+ and one Nb5+ atom. In the second As3- site, As3- is bonded in a 1-coordinate geometry to seven K1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 1-coordinate geometry to eight K1+ and one Nb5+ atom.},

  doi          = {10.17188/1193077},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1193077

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