Search NASA⌕ Search

SEARCH · Search NASA

Results for “Fe-Li-Mn-O”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li3Mn3FeO8 by Materials Project

Li3Mn3FeO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Li–O bond distances ranging from 1.94–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with seven MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. There are six inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–56°. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, edges with four MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–56°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MnO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form edge-sharing OLi3Mn3 octahedra. In the second O2- site, O2- is bonded to three Li1+ and three Mn+3.67+ atoms to form edge-sharing OLi3Mn3 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, a cornercorner with one OLi2Mn2Fe trigonal bipyramid, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the fifth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe trigonal bipyramids that share corners with seven OLi2Mn2Fe square pyramids, edges with two OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with four OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids. In the eighth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with two equivalent OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with four OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids. In the twelfth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, corners with two equivalent OLi2Mn2Fe trigonal bipyramids, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Mn+3.67+, and one Fe2+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe square pyramids that share corners with two OLi2Mn2Fe square pyramids, a cornercorner with one OLi2Mn2Fe trigonal bipyramid, edges with two equivalent OLi3Mn3 octahedra, edges with two OLi2Mn2Fe square pyramids, and an edgeedge with one OLi2Mn2Fe trigonal bipyramid. In the sixteenth O2- site, O2- is bonded to two Li1+, two Mn+3.67+, and one Fe2+ atom to form distorted OLi2Mn2Fe trigonal bipyramids that share corners with seven OLi2Mn2Fe square pyramids, edges with two OLi3Mn3 octahedra, and edges with two OLi2Mn2Fe square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn2(FeO4)2 by Materials Project

(LiMnO2)2LiFeO2FeO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one iron dihydroxide molecule; one LiFeO2 ribbon oriented in the (0, 1, 1) direction; and two LiMnO2 ribbons oriented in the (0, 1, 1) direction. In the LiFeO2 ribbon, Li1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.63 Å. Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.41 Å. O2- is bonded in a distorted linear geometry to one Li1+ and one Fe3+ atom. In each LiMnO2 ribbon, Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 1.41 Å. Mn+3.50+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.66 Å. O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Mn2Fe3O16 by Materials Project

Li12Mn2Fe3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three equivalent MnO6 octahedra, corners with five LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–72°. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Li–O bond distances ranging from 1.97–2.49 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–47°. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–58°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Li–O bond distances ranging from 2.00–2.45 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra, corners with five FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. There are a spread of Li–O bond distances ranging from 2.02–2.42 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.49 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. In the twelfth 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 1.88–2.42 Å. There are two inequivalent Mn+5.50+ sites. In the first Mn+5.50+ site, Mn+5.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with five LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Mn–O bond distances ranging from 1.84–2.33 Å. In the second Mn+5.50+ site, Mn+5.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven LiO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–50°. There are a spread of Mn–O bond distances ranging from 1.83–2.06 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 MnO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Fe–O bond distances ranging from 1.84–2.14 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with six LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+, one Mn+5.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn+5.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn+5.50+ atom. In the fourth O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form edge-sharing OLi4MnFe octahedra. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+, one Mn+5.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn+5.50+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form OLi4MnFe octahedra that share a cornercorner with one OLi5Fe octahedra and edges with three OLi4MnFe octahedra. The corner-sharing octahedral tilt angles are 81°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form edge-sharing OLi4MnFe octahedra. In the eleventh O2- site, O2- is bonded to four Li1+, one Mn+5.50+, and one Fe3+ atom to form distorted OLi4MnFe octahedra that share a cornercorner with one OLi5Fe octahedra and edges with three OLi4MnFe octahedra. The corner-sharing octahedral tilt angles are 80°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Mn+5.50+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn+5.50+, and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+5.50+, and two Fe3+ atoms to form edge-sharing OLi3MnFe2 octahedra. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 80–81°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Fe3+ atoms to form distorted edge-sharing OLi4Fe2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5(Fe2O9)2 by Materials Project

Li4Mn5(Fe2O9)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–78°. There are a spread of Li–O bond distances ranging from 2.19–2.31 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.23–2.50 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.23–2.54 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–77°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–79°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. In the sixth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.25–2.51 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–79°. There are a spread of Li–O bond distances ranging from 2.20–2.30 Å. There are ten inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with four FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There is one shorter (1.92 Å) and five longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.88–2.02 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with four FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–O bond distances ranging from 1.87–2.02 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–67°. There are four shorter (2.00 Å) and one longer (2.08 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the fifth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–64°. There is three shorter (1.99 Å) and two longer (2.00 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the eighth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–67°. There are a spread of Fe–O bond distances ranging from 1.98–2.00 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn4+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Mn4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Mn4+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with six OLiMnFe2 trigonal pyramids and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn4+, and one Fe3+ atom to form a mixture of corner and edge-sharing OLi2Mn2Fe square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Mn4+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Mn4+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMnFe2 trigonal pyramids, and edges with two equivalent OLi2Mn2Fe square pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn4+, and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Mn4+, and two equivalent Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn4+, and one Fe3+ atom to form OLi2Mn2Fe square pyramids that share corners with two equivalent OLi2Mn2Fe square pyramids, edges with three OLi2Mn2Fe square pyramids, and edges with two equivalent OLiMnFe2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn2Fe trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn4+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with four OLiMn2Fe trigonal pyramids and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Mn4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigona

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn5(FeO6)2 by Materials Project

Li2Mn5(FeO6)2 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 two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.01–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. There are ten inequivalent Mn+3.20+ sites. In the first Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the second Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the third Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.22 Å. In the fourth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the fifth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the sixth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. In the seventh Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.23 Å. In the eighth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. In the ninth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the tenth Mn+3.20+ site, Mn+3.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. There are four 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 FeO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn+3.20+ and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.20+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.20+ atoms to form distorted OLiMn3 tetrahedra that share corners with five OLiMn2Fe tetrahedra and an edgeedge with one OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.20+ and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.20+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.20+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn13Fe3O32 by Materials Project

Li8Mn13Fe3O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are thirteen inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the third Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the sixth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the seventh Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the eighth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the ninth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the tenth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the eleventh Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the twelfth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the thirteenth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. 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 six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.62+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with four OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn2Fe tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with four OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the thirtieth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn8Fe11O32 by Materials Project

Li5Mn8Fe11O32 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.16 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four FeO6 octahedra. All Mn–O bond lengths are 1.96 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two MnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.15 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six MnO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMnFe3 tetrahedra. In the third O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with three OMnFe3 tetrahedra and an edgeedge with one OLiMnFe2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with two equivalent OLiMnFe2 tetrahedra, corners with two OLiMnFe2 trigonal pyramids, and an edgeedge with one OMnFe3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with six OMnFe3 tetrahedra and an edgeedge with one OLiMnFe2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mn+3.25+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiMnFe2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.25+ and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 tetrahedra that share corners with six OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 tetrahedra that share corners with six OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.25+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+3.25+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with two equivalent OMnFe3 tetrahedra, corners with four OLiMnFe2 trigonal pyramids, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form distorted OLiMnFe2 trigonal pyramids that share corners with three equivalent OMnFe3 tetrahedra, corners with three OMnFe3 trigonal pyramids, and an edgeedge with one OLiMnFe2 trigonal pyramid. In the twentieth O2- site, O2- is bonded to one Li1+, one Mn+3.25+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 tetrahedra that share corners with six OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share corners with five OLiMnFe2 trigonal pyramids and an edgeedge with one OMnFe3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Mn+3.25+ and three Fe3+ atoms to form distorted OMnFe3 trigonal pyramids that share a cornercorner with one OMnFe3 tetrahedra, corners with five OLiMnFe2 trigonal pyramids, and an edgeedge with one OLiMnFe2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.25+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn5(FeO6)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 Li2Mn3FeO8 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 LiMnFeO4 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 Li2Mn3FeO8 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 Li2Mn3FeO8 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 Li8Mn6(FeO6)3 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 Li3Mn2FeO6 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 Li2Mn2FeO6 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 Li5Mn2Fe3O10 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 Li2Mn3FeO8 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 Li5Mn5(FeO6)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↗