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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe(CoO3)2 by Materials Project

Fe(CoO3)2 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Fe(CoO3)2 sheet oriented in the (2, 0, -1) direction. Fe is bonded to six O atoms to form FeO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent CoO6 octahedra. There is four shorter (1.96 Å) and two longer (2.01 Å) Fe–O bond length. Co is bonded to six O atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra and edges with four equivalent CoO6 octahedra. There is one shorter (1.88 Å) and five longer (1.90 Å) Co–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Fe and two equivalent Co atoms. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Fe and one Co atom. In the third O site, O is bonded in a distorted T-shaped geometry to three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(CoO3)2 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 Li2Fe(CoO3)2 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 Li2Fe(CoO3)2 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 Li2Fe(CoO3)2 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 Li2Fe(CoO3)2 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 Li2Fe(CoO3)2 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 Li3Fe(CoO3)2 by Materials Project

Li3Fe(CoO3)2 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.93–1.95 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.93–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3Fe2Co octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form OLi3Fe2Co octahedra that share corners with six OLi3Fe2Co octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Fe2Co octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co3+ atom to form OLi3Fe2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co3+ atoms to form OLi3FeCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co3+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe(CoO3)2 by Materials Project

LiFe(CoO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent FeO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are four shorter (2.13 Å) and two longer (2.20 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.01 Å) and four longer (2.03 Å) Fe–O bond lengths. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe3+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi2Fe2Co square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗