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Title: Materials Data on Li4Sn(PO4)2 by Materials Project

Abstract

Li4Sn(PO4)2 crystallizes in the monoclinic P2_1/c 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 1.97–2.32 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances rangingmore » from 2.20–2.76 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 corners with six LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eight 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 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi3P tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the eighth 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.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1302633
Report Number(s):
mp-774623
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Li4Sn(PO4)2; Li-O-P-Sn

Citation Formats

The Materials Project. Materials Data on Li4Sn(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302633.
The Materials Project. Materials Data on Li4Sn(PO4)2 by Materials Project. United States. https://doi.org/10.17188/1302633
The Materials Project. 2020. "Materials Data on Li4Sn(PO4)2 by Materials Project". United States. https://doi.org/10.17188/1302633. https://www.osti.gov/servlets/purl/1302633.
@article{osti_1302633,
title = {Materials Data on Li4Sn(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Sn(PO4)2 crystallizes in the monoclinic P2_1/c 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 1.97–2.32 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.76 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 corners with six LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eight 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 tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted edge and corner-sharing OLi3P tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the eighth 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.},
doi = {10.17188/1302633},
url = {https://www.osti.gov/biblio/1302633}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}