Materials Data on Li5SiP3 by Materials Project

doi:10.17188/1284256

Title: Materials Data on Li5SiP3 by Materials Project

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Abstract

Li5SiP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.82 Å. There are a spread of Li–P bond distances ranging from 2.52–2.60 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.78 Å. There are a spread of Li–P bond distances ranging from 2.52–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.77 Å. There are a spread of Li–P bond distances ranging from 2.52–2.60 Å. In the fifth Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.72 Å.more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-685991

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; Li5SiP3; Li-P-Si

OSTI Identifier:: 1284256

DOI:: https://doi.org/10.17188/1284256

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                    The Materials Project. Materials Data on Li5SiP3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284256.

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                    The Materials Project. Materials Data on Li5SiP3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284256

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                    The Materials Project. 2020.  
"Materials Data on Li5SiP3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284256.  https://www.osti.gov/servlets/purl/1284256. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1284256,

  title        = {Materials Data on Li5SiP3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li5SiP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.82 Å. There are a spread of Li–P bond distances ranging from 2.52–2.60 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.78 Å. There are a spread of Li–P bond distances ranging from 2.52–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.77 Å. There are a spread of Li–P bond distances ranging from 2.52–2.60 Å. In the fifth Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.72 Å. In the sixth Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.58–2.64 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.81 Å. There are a spread of Li–P bond distances ranging from 2.51–2.60 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.78 Å. There are a spread of Li–P bond distances ranging from 2.52–2.61 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one Si4- and four P+0.33- atoms. The Li–Si bond length is 2.77 Å. There are a spread of Li–P bond distances ranging from 2.51–2.59 Å. In the tenth Li1+ site, Li1+ is bonded to four P+0.33- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.58–2.64 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted hexagonal planar geometry to three Li1+ and three P+0.33- atoms. There are two shorter (2.18 Å) and one longer (2.19 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded in a distorted hexagonal planar geometry to three Li1+ and three P+0.33- atoms. There are a spread of Si–P bond distances ranging from 2.17–2.19 Å. There are six inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded to six Li1+ and one Si4- atom to form distorted corner-sharing PLi6Si pentagonal bipyramids. In the second P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom. In the third P+0.33- site, P+0.33- is bonded to six Li1+ and one Si4- atom to form distorted corner-sharing PLi6Si pentagonal bipyramids. In the fourth P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom. In the fifth P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom. In the sixth P+0.33- site, P+0.33- is bonded in a body-centered cubic geometry to seven Li1+ and one Si4- atom.},

  doi          = {10.17188/1284256},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1284256

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