期刊
18TH INTERNATIONAL MEETING ON LITHIUM BATTERIES (IMLB 2016)
卷 73, 期 1, 页码 231-240出版社
ELECTROCHEMICAL SOC INC
DOI: 10.1149/07301.0231ecst
关键词
-
资金
- NSF [DMR-1507942]
First principles simulations show that the ground state crystal structure of Li4SnS4 is isomorphous to Li4GeS4, in agreement with experiment, and having interstitial sites in void channels along the c axis. The simulations also show that a slightly meta-stable structure (Li4SnS4*) is formed by moving Li ions from their central sites to the interstitial positions, consistent with X-ray patterns resulting from relatively low temperature synthesis methods. The simulations suggest that the Li4SnS4* material has favorable ion conducting properties.
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