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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Cr3Fe2Co3O16 by Materials Project

Li4Cr3Fe2Co3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.93–2.04 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.96 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.78–1.93 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. There are three inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.90–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.87–2.02 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to one Li1+, two Cr5+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with four OLiCr2Co tetrahedra and edges with two OLiCrFeCo tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr5+, and one Co+2.33+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr5+, and one Co+2.33+ atom to form distorted corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Co+2.33+ atoms to form distorted corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom to form distorted OLiCrFeCo tetrahedra that share corners with four OLiCr2Fe tetrahedra and edges with two OLiCrFeCo tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom to form distorted OLiCrFeCo tetrahedra that share corners with four OLiCr2Fe tetrahedra and edges with two OLiCrFeCo tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr5+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+2.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom to form distorted OLiCrFeCo tetrahedra that share corners with four OLiCrCo2 tetrahedra and edges with two OLiFeCo2 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom to form distorted OLiCrFeCo tetrahedra that share corners with four OLiCrCo2 tetrahedra and edges with two OLiFeCo2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Co+2.33+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+2.33+ atoms to form distorted OLiFeCo2 tetrahedra that share corners with four OLiCrCo2 tetrahedra and edges with two OLiCrFeCo tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr5+, one Fe3+, and one Co+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Cr2Fe3Co3O16 by Materials Project

Li10Cr2Fe3Co3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Li–O bond distances ranging from 1.86–1.90 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–60°. There are a spread of Li–O bond distances ranging from 1.87–1.90 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.44 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.41 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.44 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Li–O bond distances ranging from 2.14–2.18 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Cr–O bond distances ranging from 2.03–2.09 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Cr–O bond distances ranging from 2.02–2.13 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Co–O bond distances ranging from 2.05–2.16 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Co–O bond distances ranging from 2.05–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to three Li1+, one Cr3+, and two Co+2.33+ atoms to form OLi3CrCo2 octahedra that share edges with four OLi3CrFeCo octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the third O2- site, O2- is bonded to three Li1+, one Fe3+, and two Co+2.33+ atoms to form distorted edge-sharing OLi3FeCo2 pentagonal pyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom to form OLi3CrFeCo octahedra that share edges with four OLi3CrCo2 octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe3+, and two Co+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe3+, and one Co+2.33+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom. In the eighth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom to form OLi3CrFeCo octahedra that share edges with four OLi3CrCo2 octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, and two Co+2.33+ atoms. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom to form OLi3CrFeCo octahedra that share edges with four OLi3CrFe2 octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom to form OLi3CrFeCo octahedra that share edges with four OLi3CrFe2 octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+, two Fe3+, and one Co+2.33+ atom to form distorted edge-sharing OLi3Fe2Co pentagonal pyramids. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form OLi3CrFe2 octahedra that share edges with four OLi3CrFeCo octahedra and edges with two OLi3FeCo2 pentagonal pyramids. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr3+, one Fe3+, and one Co+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr2Fe3Co3O16 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↗