Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals

Radin, Maxwell D.; Van der Ven, Anton

doi:10.1021/acs.chemmater.6b03454

Title: Stability of Prismatic and Octahedral Coordination in Layered Oxides and Sulfides Intercalated with Alkali and Alkaline-Earth Metals

Journal Article · Thu Oct 06 00:00:00 EDT 2016 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b03454· OSTI ID:1388470

Radin, Maxwell D. ^[1]; Van der Ven, Anton ^[1]

Univ. of California, Santa Barbara, CA (United States)

Many layered oxide and sulfide intercalation compounds used in secondary batteries undergo stacking-sequence-change phase transformations during (de)intercalation. However, the underlying reasons why different intercalants result in different stacking-sequence changes are not well understood. This work reports on high-throughput density functional theory calculations on the prototype systems A_xCoO₂ and A_xTiS₂ (where A = [Li, Na, K, Mg, and Ca]), which show that a few simple rules explain the relative stability among the O₁, O₃, and P₃ stacking sequences. First, for large intercalants (Na, K, and Ca), P₃ stacking is favorable at intermediate concentrations (x ~ 0.5) as its intercalant site topology minimizes in-plane electrostatic repulsion. At the extreme compositions (x ~ 0 and x ~ 1), O₁ or O₃ are stable, with more ionic compounds preferring O₃ and covalent ones O₁. Furthermore, these rules explain why stacking-sequence changes are much more common in Na materials than Li ones.

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001294; AC02-05CH11231; DMR-1121053

OSTI ID:: 1388470

Journal Information:: Chemistry of Materials, Vol. 28, Issue 21; Related Information: NECCES partners with Stony Brook University (lead); Argonne National Laboratory; Binghamton University; Brookhaven National University; University of California, San Diego; University of Cambridge, UK; Lawrence Berkeley National Laboratory; Massachusetts Institute of Technology; University of Michigan; Rutgers University; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 74 works

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