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FePO4

Iron phosphate (Wikipedia)


P Tang, N A W Holzwarth, Y A Du, Comparison of the electronic structures of four crystalline phases of FePO4, PRB 76, 174118 (2007)

Cathode

Lithium iron phosphate battery (Wikipedia)


D Aksyonov, I Varlamova, I Trussov, A Savina, A Senyshyn, K Stevenson, A Abakumov, A Zhugayevych, S Fedotov, Hydroxyl Defects in LiFePO4 Cathode Material: DFT+U and an Experimental Study, Inorg Chem 60, 5497 (2021) – doi, cif

M Nakayama, S Yamada, R Jalem, T Kasuga, Density functional studies of olivine-type LiFePO4 and NaFePO4 as positive electrode materials for rechargeable lithium and sodium ion batteries, Solid State Ionics 286, 40 (2016)

F Boucher, J Gaubicher, M Cuisinier, D Guyomard, P Moreau, Elucidation of the Na2/3FePO4 and Li2/3FePO4 intermediate superstructure revealing a pseudouniform ordering in 2D, JACS 136, 9144 (2014) – cif

Y Janssen, D Santhanagopalan, D Qian, M Chi, X Wang, C Hoffmann, Y S Meng, P G Khalifah, Reciprocal Salt Flux Growth of LiFePO4 Single Crystals with Controlled Defect Concentrations, CM 25, 4574 (2013) – cif

J Wu, G Dathar, C Sun, M Theivanayagam, D Applestone, A Dylla, A Manthiram, G Henkelman, J B Goodenough, K J Stevenson, In situ Raman spectroscopy of LiFePO4: size and morphology dependence during charge and self-discharge, Nanotechnology 24, 424009 (2013)

K Park, P Xiao, S Kim, A Dylla, Y Choi, G Henkelman, K J Stevenson, J B Goodenough, Enhanced Charge-Transfer Kinetics by Anion Surface Modification of LiFePO4, CM 24, 3212 (2012)

P Moreau, D Guyomard, J Gaubicher, F Boucher, Structure and Stability of Sodium Intercalated Phases in Olivine FePO4, CM 22, 4126 (2010) – cif

S P Ong, L Wang, B Kang, G Ceder, Li-Fe-P-O2 Phase Diagram from First Principles Calculations, CM 20, 1798 (2008)

S Nishimura, G Kobayashi, K Ohoyama, R Kanno, M Yashima, A Yamada, Experimental visualization of lithium diffusion in LixFePO4, Nat Mater 7, 707 (2008)

L Wang, F Zhou, Y S Meng, G Ceder, First-principles study of surface properties of LiFePO4: Surface energy, structure, Wulff shape, and surface redox potential, PRB 76, 165435 (2007)

G Rousse, J Rodriguez-Carvajal, S Patoux, C Masquelier, Magnetic Structures of the Triphylite LiFePO4 and of Its Delithiated Form FePO4, CM 15, 4082 (2003)

Electronic structure and polarons

G Dathar, D Sheppard, K J Stevenson, G Henkelman, Calculations of Li-Ion Diffusion in Olivine Phosphates, CM 23, 4032 (2011)

K Zaghib, A Mauger, J B Goodenough, F Gendron, C M Julien, Electronic, Optical, and Magnetic Properties of LiFePO4: Small Magnetic Polaron Effects, CM 19, 3740 (2007)

T Maxisch, F Zhou, G Ceder, Ab initio study of the migration of small polarons in olivine LixFePO4 and their association with lithium ions and vacancies, PRB 73, 104301 (2006)

FePO4F cathode

F Yang, W Sun, Y Li, H Yuan, Z Dong, H Li, J Tian, Y Zheng, J Zhang, Li2FePO4F and its metal-doping for Li-ion batteries: an ab initio study, RSC Adv 4, 50195 (2014)