Materials Data on KNa4GeAs3 by Materials Project

doi:10.17188/1192240

Title: Materials Data on KNa4GeAs3 by Materials Project

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Abstract

KNa4GeAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share a cornercorner with one NaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with four equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.40–3.47 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.32 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, a cornercorner with one KAs5 trigonal bipyramid, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.96–3.08 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 2.99–3.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.12–3.37 Å.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-16921

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; KNa4GeAs3; As-Ge-K-Na

OSTI Identifier:: 1192240

DOI:: https://doi.org/10.17188/1192240

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                    The Materials Project. Materials Data on KNa4GeAs3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192240.

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                    The Materials Project. Materials Data on KNa4GeAs3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192240

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                    The Materials Project. 2020.  
"Materials Data on KNa4GeAs3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192240.  https://www.osti.gov/servlets/purl/1192240. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1192240,

  title        = {Materials Data on KNa4GeAs3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KNa4GeAs3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to five As3- atoms to form distorted KAs5 trigonal bipyramids that share a cornercorner with one NaAs4 tetrahedra, edges with two equivalent NaAs4 tetrahedra, and edges with four equivalent KAs5 trigonal bipyramids. There are a spread of K–As bond distances ranging from 3.40–3.47 Å. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.32 Å. In the second Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NaAs4 tetrahedra, a cornercorner with one KAs5 trigonal bipyramid, and edges with two equivalent KAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.96–3.08 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 2.99–3.48 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.12–3.37 Å. Ge4+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.36–2.39 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent K1+, six Na1+, and one Ge4+ atom. In the second As3- site, As3- is bonded in a 2-coordinate geometry to three equivalent K1+, five Na1+, and one Ge4+ atom. In the third As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ge4+ atom.},

  doi          = {10.17188/1192240},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1192240

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