Materials Data on Na5SiP3 by Materials Project

doi:10.17188/1277186

Title: Materials Data on Na5SiP3 by Materials Project

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Abstract

Na5SiP3 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 3-coordinate geometry to five P+0.33- atoms. There are a spread of Na–P bond distances ranging from 2.86–3.46 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent Si4- and five P+0.33- atoms. There are one shorter (3.25 Å) and one longer (3.29 Å) Na–Si bond lengths. There are a spread of Na–P bond distances ranging from 2.98–3.40 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P+0.33- atoms. There are a spread of Na–P bond distances ranging from 2.92–3.28 Å. In the fourth Na1+ site, Na1+ is bonded to four P+0.33- atoms to form NaP4 tetrahedra that share corners with three equivalent SiNa2P4 tetrahedra, corners with five NaP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one SiNa2P4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.86–2.92 Å. In the fifth Na1+ site, Na1+ is bonded to four P+0.33- atoms to form NaP4 tetrahedra that share corners with three equivalent NaP4 tetrahedra, corners withmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-5929

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; Na5SiP3; Na-P-Si

OSTI Identifier:: 1277186

DOI:: https://doi.org/10.17188/1277186

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                    The Materials Project. Materials Data on Na5SiP3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277186.

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                    The Materials Project. Materials Data on Na5SiP3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277186

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                    The Materials Project. 2020.  
"Materials Data on Na5SiP3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277186.  https://www.osti.gov/servlets/purl/1277186. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1277186,

  title        = {Materials Data on Na5SiP3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5SiP3 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 3-coordinate geometry to five P+0.33- atoms. There are a spread of Na–P bond distances ranging from 2.86–3.46 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent Si4- and five P+0.33- atoms. There are one shorter (3.25 Å) and one longer (3.29 Å) Na–Si bond lengths. There are a spread of Na–P bond distances ranging from 2.98–3.40 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P+0.33- atoms. There are a spread of Na–P bond distances ranging from 2.92–3.28 Å. In the fourth Na1+ site, Na1+ is bonded to four P+0.33- atoms to form NaP4 tetrahedra that share corners with three equivalent SiNa2P4 tetrahedra, corners with five NaP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one SiNa2P4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.86–2.92 Å. In the fifth Na1+ site, Na1+ is bonded to four P+0.33- atoms to form NaP4 tetrahedra that share corners with three equivalent NaP4 tetrahedra, corners with five equivalent SiNa2P4 tetrahedra, and edges with two NaP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.91–3.05 Å. Si4- is bonded to two equivalent Na1+ and four P+0.33- atoms to form distorted SiNa2P4 tetrahedra that share corners with eight NaP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and a faceface with one SiNa2P4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.27–2.35 Å. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Si4- atoms. In the second P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to eight Na1+ and one Si4- atom. In the third P+0.33- site, P+0.33- is bonded in a 7-coordinate geometry to seven Na1+ and one Si4- atom.},

  doi          = {10.17188/1277186},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277186

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