Materials Data on Na5GeAs3 by Materials Project

doi:10.17188/1192211

Title: Materials Data on Na5GeAs3 by Materials Project

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Abstract

Na5GeAs3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five 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 2.97–3.53 Å. In the second 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 3.04–3.55 Å. In the third Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with two equivalent GeAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, edges with two equivalent GeAs4 tetrahedra, edges with four NaAs4 tetrahedra, and an edgeedge with one NaAs5 trigonal bipyramid. There are a spread of Na–As bond distances ranging from 3.14–3.35 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent NaAs4 tetrahedra, corners with five equivalent GeAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bondmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-16861

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; Na5GeAs3; As-Ge-Na

OSTI Identifier:: 1192211

DOI:: https://doi.org/10.17188/1192211

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                    The Materials Project. Materials Data on Na5GeAs3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192211.

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                    The Materials Project. Materials Data on Na5GeAs3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192211

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                    The Materials Project. 2020.  
"Materials Data on Na5GeAs3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192211.  https://www.osti.gov/servlets/purl/1192211. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1192211,

  title        = {Materials Data on Na5GeAs3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5GeAs3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five 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 2.97–3.53 Å. In the second 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 3.04–3.55 Å. In the third Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share corners with two equivalent GeAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, edges with two equivalent GeAs4 tetrahedra, edges with four NaAs4 tetrahedra, and an edgeedge with one NaAs5 trigonal bipyramid. There are a spread of Na–As bond distances ranging from 3.14–3.35 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent NaAs4 tetrahedra, corners with five equivalent GeAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.98–3.10 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with three equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.95–2.97 Å. Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with eight NaAs4 tetrahedra, corners with two equivalent NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with two equivalent NaAs5 trigonal bipyramids. There are a spread of Ge–As bond distances ranging from 2.47–2.57 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Ge4+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight 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          = {10.17188/1192211},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192211

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