Expanding the Ambient-Pressure Phase Space of CaFe2O4-Type Sodium Postspinel Host–Guest Compounds

Hancock, Justin C.; Griffith, Kent J.; Choi, Yunyeong; Bartel, Christopher J.; Lapidus, Saul H.; Vaughey, John T.; Ceder, Gerbrand; Poeppelmeier, Kenneth R.

doi:10.1021/acsorginorgau.1c00019

Title: Expanding the Ambient-Pressure Phase Space of CaFe₂O₄-Type Sodium Postspinel Host–Guest Compounds

Journal Article · Wed Sep 01 00:00:00 EDT 2021 · ACS Organic & Inorganic Au

DOI:https://doi.org/10.1021/acsorginorgau.1c00019· OSTI ID:2205072

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Northwestern University, Evanston, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States); University of California, Berkeley, CA (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States)
Argonne National Laboratory (ANL), Argonne, IL (United States); University of California, Berkeley, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

CaFe₂O₄-type sodium postspinels (Na-CFs), with Na⁺ occupying tunnel sites, are of interest as prospective battery electrodes. While many compounds of this structure type require high-pressure synthesis, several compounds are known to form at ambient pressure. Here we report a large expansion of the known Na-CF phase space at ambient pressure, having successfully synthesized NaCrTiO₄, NaRhTiO₄, NaCrSnO₄, NaInSnO₄, NaMg_0.5Ti_1.5O₄, NaFe_0.5Ti_1.5O₄, NaMg_0.5Sn_1.5O₄, NaMn_0.5Sn_1.5O₄, NaFe_0.5Sn_1.5O₄, NaCo_0.5Sn_1.5O₄, NaNi_0.5Sn_1.5O₄, NaCu_0.5Sn_1.5O₄, NaZn_0.5Sn_1.5O₄, NaCd_0.5Sn_1.5O₄, NaSc_1.5Sb_0.5O₄, Na_1.16In_1.18Sb_0.66O₄, and several solid solutions. In contrast to earlier reports, even cations that are strongly Jahn–Teller active (e.g., Mn³⁺ and Cu²⁺) can form Na-CFs at ambient pressure when combined with Sn⁴⁺ rather than with the smaller Ti⁴⁺. Order and disorder are probed at the average and local length-scales with synchrotron powder X-ray diffraction and solid-state NMR spectroscopy. Strong ordering of framework cations between the two framework sites is not observed, except in the case of Na_1.16In_1.18Sb_0.66O₄. This compound is the first example of an Na-CF that contains Na⁺ in both the tunnel and framework sites, reminiscent of Li-rich spinels. Trends in the thermodynamic stability of the new compounds are explained on the basis of crystal-chemistry and density functional theory (DFT). Further DFT calculations examine the relative stability of the CF versus spinel structures at various degrees of sodium extraction in the context of electrochemical battery reactions.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Joint Center for Energy Storage Research (JCESR); National Science Foundation (NSF); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Office of Sustainable Transportation. Vehicle Technologies Office (VTO)

Grant/Contract Number:: AC02-06CH11357; DMR-1720139; NSF ECCS-2025633; AC02-05CH11231

OSTI ID:: 2205072

Journal Information:: ACS Organic & Inorganic Au, Vol. 2, Issue 1; ISSN 2694-247X

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
postspinel
calcium ferrite
tunnel structure
energy storage
complex oxides
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crystal structure
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CSD 2103831: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m6jn The current record is supplemented by this dataset	dataset	January 2021
CSD 2103825: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m6bg The current record is supplemented by this dataset	dataset	January 2021
CSD 2103828: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m6fk The current record is supplemented by this dataset	dataset	January 2021
CSD 2103835: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m6ns The current record is supplemented by this dataset	dataset	January 2021
CSD 2103929: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m9px The current record is supplemented by this dataset	dataset	January 2021
CSD 2103938: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m9z6 The current record is supplemented by this dataset	dataset	January 2021
CSD 2103826: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m6ch The current record is supplemented by this dataset	dataset	January 2021
CSD 2103829: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m6gl The current record is supplemented by this dataset	dataset	January 2021
CSD 2103935: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m9w3 The current record is supplemented by this dataset	dataset	January 2021
CSD 2103718: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m2ww The current record is supplemented by this dataset	dataset	January 2021
CSD 2103830: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m6hm The current record is supplemented by this dataset	dataset	January 2021
CSD 2103833: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m6lq The current record is supplemented by this dataset	dataset	January 2021
CSD 2103827: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m6dj The current record is supplemented by this dataset	dataset	January 2021
CSD 2103933: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m9t1 The current record is supplemented by this dataset	dataset	January 2021
CSD 2103928: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m9nw The current record is supplemented by this dataset	dataset	January 2021
CSD 2103834: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m6mr The current record is supplemented by this dataset	dataset	January 2021
CSD 2103925: Experimental Crystal Structure Determination C., Hancock, Justin; J., Griffith, Kent; Yunyeong, Choi, https://doi.org/10.25505/fiz.icsd.cc28m9ks The current record is supplemented by this dataset	dataset	January 2021

Title: Expanding the Ambient-Pressure Phase Space of CaFe2O4-Type Sodium Postspinel Host–Guest Compounds

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Title: Expanding the Ambient-Pressure Phase Space of CaFe₂O₄-Type Sodium Postspinel Host–Guest Compounds