Materials Data on Na5GeP3 by Materials Project

doi:10.17188/1207917

Title: Materials Data on Na5GeP3 by Materials Project

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Abstract

Na5GeP3 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 to four P3- atoms to form NaP4 tetrahedra that share corners with three equivalent GeP4 tetrahedra, corners with five NaP4 tetrahedra, corners with three equivalent NaP5 trigonal bipyramids, an edgeedge with one NaP4 tetrahedra, an edgeedge with one GeP4 tetrahedra, and edges with two equivalent NaP5 trigonal bipyramids. There are a spread of Na–P bond distances ranging from 2.87–2.91 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with three equivalent NaP4 tetrahedra, corners with five equivalent GeP4 tetrahedra, corners with three equivalent NaP5 trigonal bipyramids, edges with two NaP4 tetrahedra, and edges with two equivalent NaP5 trigonal bipyramids. There are a spread of Na–P bond distances ranging from 2.91–3.03 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.87–3.42 Å. In the fourth Na1+ site, Na1+ is bonded to five P3- atoms to form distorted NaP5 trigonal bipyramids that share corners with two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-4172

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; Na5GeP3; Ge-Na-P

OSTI Identifier:: 1207917

DOI:: https://doi.org/10.17188/1207917

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                    The Materials Project. Materials Data on Na5GeP3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207917.

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                    The Materials Project. Materials Data on Na5GeP3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207917

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                    The Materials Project. 2020.  
"Materials Data on Na5GeP3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207917.  https://www.osti.gov/servlets/purl/1207917. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1207917,

  title        = {Materials Data on Na5GeP3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5GeP3 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 to four P3- atoms to form NaP4 tetrahedra that share corners with three equivalent GeP4 tetrahedra, corners with five NaP4 tetrahedra, corners with three equivalent NaP5 trigonal bipyramids, an edgeedge with one NaP4 tetrahedra, an edgeedge with one GeP4 tetrahedra, and edges with two equivalent NaP5 trigonal bipyramids. There are a spread of Na–P bond distances ranging from 2.87–2.91 Å. In the second Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with three equivalent NaP4 tetrahedra, corners with five equivalent GeP4 tetrahedra, corners with three equivalent NaP5 trigonal bipyramids, edges with two NaP4 tetrahedra, and edges with two equivalent NaP5 trigonal bipyramids. There are a spread of Na–P bond distances ranging from 2.91–3.03 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.87–3.42 Å. In the fourth Na1+ site, Na1+ is bonded to five P3- atoms to form distorted NaP5 trigonal bipyramids that share corners with two equivalent GeP4 tetrahedra, corners with six NaP4 tetrahedra, corners with two equivalent NaP5 trigonal bipyramids, edges with two equivalent GeP4 tetrahedra, edges with four NaP4 tetrahedra, and an edgeedge with one NaP5 trigonal bipyramid. There are a spread of Na–P bond distances ranging from 3.04–3.31 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.94–3.32 Å. Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with eight NaP4 tetrahedra, corners with two equivalent NaP5 trigonal bipyramids, an edgeedge with one NaP4 tetrahedra, an edgeedge with one GeP4 tetrahedra, and edges with two equivalent NaP5 trigonal bipyramids. There are a spread of Ge–P bond distances ranging from 2.36–2.45 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ge4+ atom. In the second P3- site, P3- is bonded in a 8-coordinate geometry to seven Na1+ and one Ge4+ atom. In the third P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Ge4+ atoms.},

  doi          = {10.17188/1207917},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1207917

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