skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li10Si(PO6)2 by Materials Project

Abstract

Li10Si(PO6)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.58 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share edges with two equivalent LiO6 octahedra. All Si–O bond lengths are 1.66 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bondedmore » to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing OLi3P trigonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to five Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696125
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; Li10Si(PO6)2; Li-O-P-Si
OSTI Identifier:
1284953
DOI:
10.17188/1284953

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li10Si(PO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284953.
Persson, Kristin, & Project, Materials. Materials Data on Li10Si(PO6)2 by Materials Project. United States. doi:10.17188/1284953.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li10Si(PO6)2 by Materials Project". United States. doi:10.17188/1284953. https://www.osti.gov/servlets/purl/1284953. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284953,
title = {Materials Data on Li10Si(PO6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li10Si(PO6)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.58 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share edges with two equivalent LiO6 octahedra. All Si–O bond lengths are 1.66 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing OLi3P trigonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to five Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.},
doi = {10.17188/1284953},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: