SEARCH · Engineering Papers

Results for “Li3Mn4O8”

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.

SourceResearch connectionFrom yearThrough year

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

12 records

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with two MnO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with two MnO5 square pyramids, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, corners with four equivalent MnO5 square pyramids, edges with four equivalent MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 39–53°. There are two shorter (2.00 Å) and four longer (2.29 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, corners with four equivalent MnO5 square pyramids, edges with four equivalent MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 39–53°. There are two shorter (2.00 Å) and four longer (2.29 Å) Li–O bond lengths. There are four 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 four equivalent LiO6 octahedra, corners with six MnO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 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 four equivalent LiO6 octahedra, corners with six MnO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO6 octahedra, corners with six MnO6 octahedra, edges with three LiO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–79°. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO6 octahedra, corners with six MnO6 octahedra, edges with three LiO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 46–79°. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi3Mn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 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 six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.11–2.54 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.04–2.20 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 edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 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 six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 2.09–2.19 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.94 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 six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 1.99–2.27 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 MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 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 six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 2.09–2.19 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 six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi3Mn2 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the third O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the tenth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 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 in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. 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 five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.57 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 1.91–2.35 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the seventh 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 1.94–2.11 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Li–O bond distances ranging from 2.01–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, edges with two equivalent LiO5 trigonal bipyramids, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four MnO6 octahedra, corners with four MnO5 square pyramids, an edgeedge with one MnO5 square pyramid, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the eleventh 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 1.91–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.69 Å. There are sixteen inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 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 four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.08 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 four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.24 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 four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.07 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 four MnO5 square pyramids, corners with three LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.25 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–O bond distances ranging from 1.91–2.11 Å. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with four LiO5 trigonal bipyramids, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with four LiO5 trigonal bipyramids, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.17 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, corners with two LiO5 trigonal bipyramids, edges with four MnO6 octahedra, and a faceface with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with two LiO5 trigonal bipyramids, edges with two equivalent MnO5 square pyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four MnO6 octahedra, corners with four LiO5 trigonal bipyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLi3Mn2 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 tetrahedra and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLiMn3 tetrahedra and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLi3Mn2 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi2Mn3 trigonal bipyramid, and an edgeedge with one OLi3Mn2 trigonal bipyramid. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi3Mn2 trigonal bipyramid, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.25+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OLiMn3 tetrahedra, a cornercorner with one OLi3Mn2 trigonal bipyramid, corners with two OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn3 trigonal bipyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.25+ atoms. In the twelfth O2-

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 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 six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.13–2.59 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.60 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.59 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.10–2.58 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. There are sixteen 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 edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 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 six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Mn–O bond distances ranging from 2.11–2.17 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 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 MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Mn–O bond distances ranging from 1.98–2.29 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 six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.29 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are two shorter (2.11 Å) and four longer (2.18 Å) Mn–O bond lengths. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi3Mn2 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the ninth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyram

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 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 six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.55 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Li–O bond distances ranging from 2.04–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Li–O bond distances ranging from 2.05–2.21 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 edges with six LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.95 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 six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–1.98 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 six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 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 six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 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 MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 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 six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 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 six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi3Mn2 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the third O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the tenth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLiMn4 square pyramids. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form distorted OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the sixteenth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, a cornercorner with one MnO5 square pyramid, edges with two equivalent LiO6 octahedra, an edgeedge with one MnO5 square pyramid, and faces with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 38–55°. There are two shorter (1.99 Å) and four longer (2.26 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, corners with four equivalent MnO5 square pyramids, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are two shorter (2.06 Å) and four longer (2.27 Å) Li–O bond lengths. There are four 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 four equivalent LiO6 octahedra, corners with four equivalent MnO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Mn–O bond distances ranging from 1.95–2.29 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 four equivalent LiO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with four LiO6 octahedra, corners with six MnO6 octahedra, and edges with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–77°. There are a spread of Mn–O bond distances ranging from 1.93–2.10 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.25+ atoms to form a mixture of distorted corner and edge-sharing OLi2Mn3 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two equivalent Mn+3.25+ atoms to form a mixture of distorted corner and edge-sharing OLi3Mn2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.25+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Mn4O8 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