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Title: Materials Data on Li5SiP3 by Materials Project

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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-685991
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li5SiP3; Li-P-Si
OSTI Identifier:
1284256
DOI:
10.17188/1284256

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li5SiP3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284256.
Persson, Kristin, & Project, Materials. Materials Data on Li5SiP3 by Materials Project. United States. doi:10.17188/1284256.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li5SiP3 by Materials Project". United States. doi:10.17188/1284256. https://www.osti.gov/servlets/purl/1284256. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284256,
title = {Materials Data on Li5SiP3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 = {2020},
month = {4}
}

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