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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
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
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
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
Li-ion batteries play important roles in this mobile society. The ever-increasing demand for energy storage, particularly from electric vehicles, requires next-generation Li batteries with higher energy density and better safety. In contrast to existing Li-ion batteries using lithiated cathodes and Li-free anodes, we explore Li-free cathodes coupled with lithium/ lithiated anodes in order to construct new Li batteries assembled in a charged state. Here, two highly promising Li-free cathode materials of 1-D FeOF nanorods and 2-D monolayer MnO 2 nanosheets are integrated to make FeOF@MnO 2 nanocomposites. FeOF nanorods are sandwiched by monolayer MnO 2 nanosheets where FeOF nanoparticles could prevent the restacking of the monolayer MnO 2 nanosheets and the presence of monolayer MnO 2 nanosheets could enhance the electrical integration of the FeOF nanorods. Synergistic effects of the binary Fe/Mn-based cathodes can lead to both high voltage and high capacity, compared to individual components. Electrochemical evaluation reveals that binary Fe/Mn-based Li-free cathodes demonstrate promising performances and are worthy of further investigation and optimization.
FeO2FeF2Fe5O3F7FeOF crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one fef2 molecule; one iron dihydroxide molecule; one FeOF cluster; and one Fe5O3F7 ribbon oriented in the (1, 1, 0) direction. In the FeOF cluster, Fe+2.75+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The Fe–O bond length is 1.51 Å. The Fe–F bond length is 1.68 Å. O2- is bonded in a 1-coordinate geometry to one Fe+2.75+ atom. F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the Fe5O3F7 ribbon, there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to three O2- and three F1- atoms. There are a spread of Fe–O bond distances ranging from 1.56–2.51 Å. There are a spread of Fe–F bond distances ranging from 1.70–2.32 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Fe–F bond distances ranging from 1.71–2.20 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded in a distorted linear geometry to two F1- atoms. Both Fe–F bond lengths are 1.64 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.68 Å) and one longer (1.78 Å) Fe–F bond length. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.60 Å) Fe–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.75+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Fe+2.75+ atom.