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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Materials Data on NaFeO2 by Materials Project

NaFeO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Na–O bond lengths are 2.39 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Fe–O bond lengths are 2.08 Å. O2- is bonded to three equivalent Na1+ and three equivalent Fe3+ atoms to form a mixture of edge and corner-sharing ONa3Fe3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFeO2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFeO2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on NaFeO2 (SG:33) by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on NaFeO2 (SG:92) by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Fe11O16 by Materials Project

(NaFeO2)2(NaFe3O4)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaFeO2 ribbon oriented in the (-1, 1, 1) direction and one NaFe3O4 sheet oriented in the (0, 1, -1) direction. In the NaFeO2 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.92 Å) Na–O bond length. In the second Na1+ site, Na1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.82 Å) and one longer (1.86 Å) Na–O bond length. There are two inequivalent Fe+2.45+ sites. In the first Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.70 Å) Fe–O bond length. In the second Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (1.69 Å) Fe–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the NaFe3O4 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.89 Å) Na–O bond length. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.89 Å) Na–O bond length. In the third Na1+ site, Na1+ is bonded in a distorted linear geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.86–2.61 Å. There are nine inequivalent Fe+2.45+ sites. In the first Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.60–2.11 Å. In the second Fe+2.45+ site, Fe+2.45+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.72–2.46 Å. In the third Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.66 Å) and one longer (2.56 Å) Fe–O bond lengths. In the fourth Fe+2.45+ site, Fe+2.45+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.76 Å) Fe–O bond length. In the fifth Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Fe–O bond length. In the sixth Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.79 Å) and one longer (1.82 Å) Fe–O bond length. In the seventh Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.69 Å) and one longer (1.77 Å) Fe–O bond length. In the eighth Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.73 Å) and one longer (1.87 Å) Fe–O bond length. In the ninth Fe+2.45+ site, Fe+2.45+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Fe–O bond lengths are 1.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Fe+2.45+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.45+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.45+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and four Fe+2.45+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.45+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Fe+2.45+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.45+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.45+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Fe+2.45+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Characterizing Disorders Within Cathode Materials of Lithium‐Ion Batteries

The demand for developing high-energy density cathode materials has been increasing. The energy densities of cathode materials have been improved by adapting structural deviation from the ideal fully ordered α-NaFeO2 type, but that led to limitations in terms of structural stability and safety. Although disorders in cathode materials are closely related to their electrochemical properties, unfortunately, characterizing the disorder itself in cathode materials has been challenging due to its complex parasitic reaction and strong correlation with other disorders occurring during charge/discharge. In this review, we categorize various disorders by their scales of ordering from short-range to long-range. We addressed the principles of various characterization tools to figure out how they can help to identify the structural disorder in cathode materials. Specifically, we focused on the underlying principles of each characterization technique to correlate different disorder-driven phenomena through several case studies. It underscores the substantial importance of disorder-property relationships and the corresponding characterization methods, which can provide novel research strategies for developing high-energy density cathode materials with decent structural stability.

Lee, Hakwoo↗
DOE OSTI2014

Organic-Acid-Assisted Fabrication of Low-Cost Li-Rich Cathode Material (Li[Li1/6Fe1/6Ni1/6Mn1/2]O-2) for Lithium-Ion Battery

A novel Li-rich cathode Li[Li1/6Fe1/6Ni1/6Mn1/2]O-2 (0.4Li(2)MnO(3-)0.6LiFe(1/3)Ni(1/3)Mn(1/3)O(2)) was synthesized by a solgel method, which uses citric acid (SC), tartaric acid (ST), or adipic acid (SA) as a chelating agent. The structural, morphological, and electrochemical properties of the prepared samples were characterized by various methods. X-ray diffraction showed that single-phase materials are formed mainly with typical alpha-NaFeO2 layered structure (R3 m), and the SC sample has the lowest Li/Ni cation disorder. The morphological study indicated homogeneous primary particles in good distribution size (100 nm) with small aggregates. The Fe, Ni, and Mn valences were determined by X-ray absorption near-edge structure analysis. In coin cell tests, the initial reversible discharge capacity of an SA electrode was 289.7 mAh g(-1) at the 0.1C rate in the 1.54.8 V voltage range, while an SC electrode showed a better cycling stability with relatively high capacity retention. At the 2C rate, the SC electrode can deliver a discharge capacity of 150 mAh g(-1) after 50 cycles. Differential capacity vs voltage curves were employed to further investigate the electrochemical reactions and the structural change process during cycling. This low-cost, Fe-based compound prepared by the solgel method has the potential to be used as the high capacity cathode material for Liion batteries.

cathode↗