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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Fe3CoO8 by Materials Project

Li2Fe3CoO8 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the third O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the sixth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eleventh O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the fourteenth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3CoO8 by Materials Project

Li2Fe3CoO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.98 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There is two shorter (1.94 Å) and two longer (1.97 Å) Co–O bond length. In the second Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the third Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the fourth Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is three shorter (1.95 Å) and one longer (1.99 Å) Co–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the third O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with two OFe3Co tetrahedra and corners with four OLiFe2Co trigonal pyramids. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the sixth O site, O is bonded to three Fe and one Co atom to form distorted corner-sharing OFe3Co trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eighth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with five OLi2Fe2 trigonal pyramids, and an edgeedge with one OFe3Co tetrahedra. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eleventh O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with five OLi2Fe2 trigonal pyramids and an edgeedge with one OLiFe2Co trigonal pyramid. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corners with two OFe3Co tetrahedra, corners with three OLiFe2Co trigonal pyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the nineteenth O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with three OFe3Co tetrahedra, corners with six OLiFe2Co trigonal pyramids, and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twenty-first O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with three OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and an edgeedge with one OLiFe2Co trigonal pyramid. In the twenty-second O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with four OLi2Fe2 trigonal pyramids and edges with two OLiFe2Co trigonal pyramids. In the twenty-third O site, O is bonded to one Li, two Fe, and one Co atom to form distorted OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with two OLiFe3 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-fourth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with three OLiFe3 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the twenty-sixth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with four OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and an edgeedge with one OLiFe2Co trigonal pyramid. In the twenty-seventh O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with five OLiFe3 trigonal pyramids and edges with three OLiFe2Co trigonal pyramids. In the twenty-eighth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share corners with three OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-ninth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corn

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3CoO8 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 Li2Fe3CoO8 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 Li2Fe3CoO8 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↗