New fast ion conductors discovered through the structural characteristic involving isolated anions
Abstract One of the key materials in solid-state lithium batteries is fast ion conductors. However, Li+ ion transport in inorganic crystals involves complex factors, making it a mystery to find and design ion conductors with low migration barriers. In this work, a distinctive structural characterist...
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| Format: | Article |
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Nature Portfolio
2025-03-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01559-9 |
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| author | Qifan Yang Jing Xu Yuqi Wang Xiao Fu Ruijuan Xiao Hong Li |
| author_facet | Qifan Yang Jing Xu Yuqi Wang Xiao Fu Ruijuan Xiao Hong Li |
| author_sort | Qifan Yang |
| collection | DOAJ |
| description | Abstract One of the key materials in solid-state lithium batteries is fast ion conductors. However, Li+ ion transport in inorganic crystals involves complex factors, making it a mystery to find and design ion conductors with low migration barriers. In this work, a distinctive structural characteristic involving isolated anions has been discovered to enhance high ionic conductivity in crystals. It is an effective way to create a smooth energy potential landscape and construct local pathways for lithium ion migration. By adjusting the spacing and arrangement of the isolated anions, these local pathways can connect with each other, leading to high ion conductivity. By designing different space groups and local environments of the Se2 − anions in the Li8SiSe6 composition, combined with the ion transport properties obtained from AIMD simulations, we define isolated anions and find that local environments with higher point group symmetry promotes the formation of cage-like local transport channels. Additionally, the appropriate distance between neighboring isolated anions can create coplanar connections between adjacent cage-like channels. Furthermore, different element types of isolated anions can be used to control the distribution of cage-like channels in the lattice. Based on the structural characteristic of isolated anions, we shortlisted compounds with isolated N3−, Cl−, I−, and S2− features from the crystal structure databases. The confirmation of ion transport in these structures validates the proposed design method of using isolated anions as structural features for fast ion conductors and leads to the discovery of several new fast ion conductor materials. |
| format | Article |
| id | doaj-art-ab0c138553bf402992716c1bd7b4e32d |
| institution | DOAJ |
| issn | 2057-3960 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-ab0c138553bf402992716c1bd7b4e32d2025-08-20T03:02:19ZengNature Portfolionpj Computational Materials2057-39602025-03-0111111010.1038/s41524-025-01559-9New fast ion conductors discovered through the structural characteristic involving isolated anionsQifan Yang0Jing Xu1Yuqi Wang2Xiao Fu3Ruijuan Xiao4Hong Li5Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of SciencesBeijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of SciencesBeijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of SciencesBeijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of SciencesBeijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of SciencesBeijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of SciencesAbstract One of the key materials in solid-state lithium batteries is fast ion conductors. However, Li+ ion transport in inorganic crystals involves complex factors, making it a mystery to find and design ion conductors with low migration barriers. In this work, a distinctive structural characteristic involving isolated anions has been discovered to enhance high ionic conductivity in crystals. It is an effective way to create a smooth energy potential landscape and construct local pathways for lithium ion migration. By adjusting the spacing and arrangement of the isolated anions, these local pathways can connect with each other, leading to high ion conductivity. By designing different space groups and local environments of the Se2 − anions in the Li8SiSe6 composition, combined with the ion transport properties obtained from AIMD simulations, we define isolated anions and find that local environments with higher point group symmetry promotes the formation of cage-like local transport channels. Additionally, the appropriate distance between neighboring isolated anions can create coplanar connections between adjacent cage-like channels. Furthermore, different element types of isolated anions can be used to control the distribution of cage-like channels in the lattice. Based on the structural characteristic of isolated anions, we shortlisted compounds with isolated N3−, Cl−, I−, and S2− features from the crystal structure databases. The confirmation of ion transport in these structures validates the proposed design method of using isolated anions as structural features for fast ion conductors and leads to the discovery of several new fast ion conductor materials.https://doi.org/10.1038/s41524-025-01559-9 |
| spellingShingle | Qifan Yang Jing Xu Yuqi Wang Xiao Fu Ruijuan Xiao Hong Li New fast ion conductors discovered through the structural characteristic involving isolated anions npj Computational Materials |
| title | New fast ion conductors discovered through the structural characteristic involving isolated anions |
| title_full | New fast ion conductors discovered through the structural characteristic involving isolated anions |
| title_fullStr | New fast ion conductors discovered through the structural characteristic involving isolated anions |
| title_full_unstemmed | New fast ion conductors discovered through the structural characteristic involving isolated anions |
| title_short | New fast ion conductors discovered through the structural characteristic involving isolated anions |
| title_sort | new fast ion conductors discovered through the structural characteristic involving isolated anions |
| url | https://doi.org/10.1038/s41524-025-01559-9 |
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