Design of Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], a New Lithium Ion Conductor
Recent theoretical work has uncovered that a body-centered-cubic (bcc) anion arrangement leads to high ionic conductivity in a number of fast lithium-ion conducting materials. Using this structural feature as a screening criterion, we find that the I[4 with combining macron] material LiZnPS[subscrip...
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| Format: | Article |
| Language: | en_US |
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Royal Society of Chemistry
2017
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| Online Access: | http://hdl.handle.net/1721.1/109232 https://orcid.org/0000-0002-8126-5048 https://orcid.org/0000-0001-9999-6853 |
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| author | Miara, Lincoln J. Richards, William D Wang, Yan Kim, Jae Chul Ceder, Gerbrand |
| author2 | Massachusetts Institute of Technology. Department of Materials Science and Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Materials Science and Engineering Miara, Lincoln J. Richards, William D Wang, Yan Kim, Jae Chul Ceder, Gerbrand |
| author_sort | Miara, Lincoln J. |
| collection | MIT |
| description | Recent theoretical work has uncovered that a body-centered-cubic (bcc) anion arrangement leads to high ionic conductivity in a number of fast lithium-ion conducting materials. Using this structural feature as a screening criterion, we find that the I[4 with combining macron] material LiZnPS[subscript 4] contains such a framework and has the potential for very high ionic conductivity. In this work, we apply ab initio computational techniques to investigate in detail the ionic conductivity and defect properties of this material. We find that while the stoichiometric structure has poor ionic conductivity, engineering of its composition to introduce interstitial lithium defects is able to exploit the low migration barrier of the bcc anion framework. Our calculations predict a solid-solution regime extending to x = 0.5 in Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], and yield a new ionic conductor with exceptionally high lithium-ion conductivity, potentially exceeding 50 mS cm[supercript −1] at room temperature. |
| first_indexed | 2024-09-23T17:04:39Z |
| format | Article |
| id | mit-1721.1/109232 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T17:04:39Z |
| publishDate | 2017 |
| publisher | Royal Society of Chemistry |
| record_format | dspace |
| spelling | mit-1721.1/1092322022-09-29T23:31:18Z Design of Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], a New Lithium Ion Conductor Miara, Lincoln J. Richards, William D Wang, Yan Kim, Jae Chul Ceder, Gerbrand Massachusetts Institute of Technology. Department of Materials Science and Engineering Richards, William D Wang, Yan Kim, Jae Chul Ceder, Gerbrand Recent theoretical work has uncovered that a body-centered-cubic (bcc) anion arrangement leads to high ionic conductivity in a number of fast lithium-ion conducting materials. Using this structural feature as a screening criterion, we find that the I[4 with combining macron] material LiZnPS[subscript 4] contains such a framework and has the potential for very high ionic conductivity. In this work, we apply ab initio computational techniques to investigate in detail the ionic conductivity and defect properties of this material. We find that while the stoichiometric structure has poor ionic conductivity, engineering of its composition to introduce interstitial lithium defects is able to exploit the low migration barrier of the bcc anion framework. Our calculations predict a solid-solution regime extending to x = 0.5 in Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], and yield a new ionic conductor with exceptionally high lithium-ion conductivity, potentially exceeding 50 mS cm[supercript −1] at room temperature. National Science Foundation (U.S.) (ACI-1053575) 2017-05-19T19:43:25Z 2017-05-19T19:43:25Z 2016-09 2016-07 Article http://purl.org/eprint/type/JournalArticle 1754-5692 1754-5706 http://hdl.handle.net/1721.1/109232 Richards, William D.; Wang, Yan; Miara, Lincoln J.; Kim, Jae Chul and Ceder, Gerbrand. “Design of Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], a New Lithium Ion Conductor.” Energy and Environmental Science 9, no. 10 (September 2016): 3272–3278 © 2016 The Royal Society of Chemistry https://orcid.org/0000-0002-8126-5048 https://orcid.org/0000-0001-9999-6853 en_US http://dx.doi.org/10.1039/c6ee02094a Energy and Environmental Science Creative Commons Attribution-NonCommercial 3.0 Unported https://creativecommons.org/licenses/by-nc/3.0/ application/pdf Royal Society of Chemistry Royal Society of Chemistry |
| spellingShingle | Miara, Lincoln J. Richards, William D Wang, Yan Kim, Jae Chul Ceder, Gerbrand Design of Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], a New Lithium Ion Conductor |
| title | Design of Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], a New Lithium Ion Conductor |
| title_full | Design of Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], a New Lithium Ion Conductor |
| title_fullStr | Design of Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], a New Lithium Ion Conductor |
| title_full_unstemmed | Design of Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], a New Lithium Ion Conductor |
| title_short | Design of Li[subscript 1+2x]Zn[subscript 1−x]PS[subscript 4], a New Lithium Ion Conductor |
| title_sort | design of li subscript 1 2x zn subscript 1 x ps subscript 4 a new lithium ion conductor |
| url | http://hdl.handle.net/1721.1/109232 https://orcid.org/0000-0002-8126-5048 https://orcid.org/0000-0001-9999-6853 |
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