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

Title: Materials Data on Li13Sn5 by Materials Project

Abstract

Li13Sn5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Li5Sn2 sheet oriented in the (0, 0, 1) direction and one Li8Sn3 sheet oriented in the (0, 0, 1) direction. In the Li5Sn2 sheet, there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Sn atoms. There are six shorter (2.86 Å) and two longer (2.93 Å) Li–Li bond lengths. All Li–Sn bond lengths are 3.28 Å. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.92 Å. In the third Li site, Li is bonded to three equivalent Li and four equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.86 Å) Li–Sn bond lengths. Sn is bonded in a 7-coordinate geometry to ten Li atoms. In the Li8Sn3 sheet, there are four inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4more » tetrahedra that share corners with four LiLi3Sn4 tetrahedra, edges with nine LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. All Li–Li bond lengths are 2.85 Å. There are one shorter (2.79 Å) and three longer (2.89 Å) Li–Sn bond lengths. In the second Li site, Li is bonded to four equivalent Li and four Sn atoms to form a mixture of distorted face, edge, and corner-sharing LiLi4Sn4 tetrahedra. There are one shorter (2.83 Å) and three longer (2.89 Å) Li–Li bond lengths. There are three shorter (2.86 Å) and one longer (2.88 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Sn atoms. The Li–Li bond length is 2.93 Å. All Li–Sn bond lengths are 2.91 Å. In the fourth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. There are three shorter (3.29 Å) and three longer (3.32 Å) Li–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.« less

Publication Date:
Other Number(s):
mp-30769
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; Li13Sn5; Li-Sn
OSTI Identifier:
1205129
DOI:
https://doi.org/10.17188/1205129

Citation Formats

The Materials Project. Materials Data on Li13Sn5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205129.
The Materials Project. Materials Data on Li13Sn5 by Materials Project. United States. doi:https://doi.org/10.17188/1205129
The Materials Project. 2020. "Materials Data on Li13Sn5 by Materials Project". United States. doi:https://doi.org/10.17188/1205129. https://www.osti.gov/servlets/purl/1205129. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1205129,
title = {Materials Data on Li13Sn5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li13Sn5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Li5Sn2 sheet oriented in the (0, 0, 1) direction and one Li8Sn3 sheet oriented in the (0, 0, 1) direction. In the Li5Sn2 sheet, there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Sn atoms. There are six shorter (2.86 Å) and two longer (2.93 Å) Li–Li bond lengths. All Li–Sn bond lengths are 3.28 Å. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.92 Å. In the third Li site, Li is bonded to three equivalent Li and four equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.86 Å) Li–Sn bond lengths. Sn is bonded in a 7-coordinate geometry to ten Li atoms. In the Li8Sn3 sheet, there are four inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4 tetrahedra that share corners with four LiLi3Sn4 tetrahedra, edges with nine LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. All Li–Li bond lengths are 2.85 Å. There are one shorter (2.79 Å) and three longer (2.89 Å) Li–Sn bond lengths. In the second Li site, Li is bonded to four equivalent Li and four Sn atoms to form a mixture of distorted face, edge, and corner-sharing LiLi4Sn4 tetrahedra. There are one shorter (2.83 Å) and three longer (2.89 Å) Li–Li bond lengths. There are three shorter (2.86 Å) and one longer (2.88 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Sn atoms. The Li–Li bond length is 2.93 Å. All Li–Sn bond lengths are 2.91 Å. In the fourth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. There are three shorter (3.29 Å) and three longer (3.32 Å) Li–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.},
doi = {10.17188/1205129},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}