Chemical lithiation reveals the structures of conjugated tetralithium dicarboxylates

Kieran Griffiths; Chris Cook; Valerie R. Seymour; Ryan J. Bragg; Nathan R. Halcovitch; John M. Griffin

doi:10.1039/d5cc03043a

Chemical lithiation reveals the structures of conjugated tetralithium dicarboxylates

Kieran Griffiths, Chris Cook, Valerie R. Seymour, Ryan J. Bragg, Nathan R. Halcovitch, John M. Griffin

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Abstract

Conjugated metal dicarboxylates show promising properties as rechargeable battery anode materials; however, the structures of reduced (discharged) phases remain elusive. Here, we use chemical lithiation to solve the crystal structures of two tetralithium dicarboxylates for the first time. The structures are identical to those formed by electrochemical lithiation in coin cells. Solid-state NMR and DFT calculations show that there is complete mixing of Li cations upon intercalation into the structure.

Original language	English
Pages (from-to)	11991-11994
Number of pages	4
Journal	Chemical Communications
Volume	61
Issue number	64
Early online date	3/07/2025
DOIs	https://doi.org/10.1039/d5cc03043a
Publication status	Published - 18/08/2025

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10.1039/d5cc03043aLicence: CC BY

Li4DC_Manuscript_Template_AuthorAcceptedAccepted author manuscript, 1.08 MBLicence: CC BY: Creative Commons Attribution 4.0 International License

https://pubs.rsc.org/en/content/articlelanding/2025/cc/d5cc03043aLicence: CC BY

Next Generation Na-ion Batteries phase 2 (NEXGENNA 2)
Kolosov, O. (Principal Investigator) & Griffin, J. (Co-Investigator)
1/10/23 → 30/09/25
Project: Research
Mechanistic Understanding of Capacitive Deionisation (MU-CDI)
Griffin, J. (Principal Investigator)
Engineering and Physical Sciences Research Council
8/04/22 → 7/07/25
Project: Research
Next-generation Li-ion cathodes
Griffin, J. (Co-Investigator) & Tapia Ruiz, N. (Principal Investigator)
Engineering and Physical Sciences Research Council
1/10/19 → 30/09/23
Project: Research

High End Computing cluster (HEC)
Jones, R. W. L. (Manager)
Facility/equipment: Facility

Cite this

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title = "Chemical lithiation reveals the structures of conjugated tetralithium dicarboxylates",

abstract = "Conjugated metal dicarboxylates show promising properties as rechargeable battery anode materials; however, the structures of reduced (discharged) phases remain elusive. Here, we use chemical lithiation to solve the crystal structures of two tetralithium dicarboxylates for the first time. The structures are identical to those formed by electrochemical lithiation in coin cells. Solid-state NMR and DFT calculations show that there is complete mixing of Li cations upon intercalation into the structure.",

author = "Kieran Griffiths and Chris Cook and Seymour, {Valerie R.} and Bragg, {Ryan J.} and Halcovitch, {Nathan R.} and Griffin, {John M.}",

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doi = "10.1039/d5cc03043a",

language = "English",

volume = "61",

pages = "11991--11994",

journal = "Chemical Communications",

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AU - Griffiths, Kieran

AU - Cook, Chris

AU - Seymour, Valerie R.

AU - Bragg, Ryan J.

AU - Halcovitch, Nathan R.

AU - Griffin, John M.

PY - 2025/8/18

Y1 - 2025/8/18

N2 - Conjugated metal dicarboxylates show promising properties as rechargeable battery anode materials; however, the structures of reduced (discharged) phases remain elusive. Here, we use chemical lithiation to solve the crystal structures of two tetralithium dicarboxylates for the first time. The structures are identical to those formed by electrochemical lithiation in coin cells. Solid-state NMR and DFT calculations show that there is complete mixing of Li cations upon intercalation into the structure.

AB - Conjugated metal dicarboxylates show promising properties as rechargeable battery anode materials; however, the structures of reduced (discharged) phases remain elusive. Here, we use chemical lithiation to solve the crystal structures of two tetralithium dicarboxylates for the first time. The structures are identical to those formed by electrochemical lithiation in coin cells. Solid-state NMR and DFT calculations show that there is complete mixing of Li cations upon intercalation into the structure.

U2 - 10.1039/d5cc03043a

DO - 10.1039/d5cc03043a

M3 - Journal article

AN - SCOPUS:105010229076

SN - 1359-7345

VL - 61

SP - 11991

EP - 11994

JO - Chemical Communications

JF - Chemical Communications

IS - 64

ER -

Chemical lithiation reveals the structures of conjugated tetralithium dicarboxylates

Abstract

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Projects

Next Generation Na-ion Batteries phase 2 (NEXGENNA 2)

Mechanistic Understanding of Capacitive Deionisation (MU-CDI)

Next-generation Li-ion cathodes

Equipment

High End Computing cluster (HEC)

Cite this