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DOE OSTI2020

Materials Data on Li4MnCo2NiO8 by Materials Project

Li4MnCo2NiO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/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 three equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one NiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are two shorter (2.13 Å) and four longer (2.14 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 six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.14 Å) and two longer (2.21 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There is two shorter (1.93 Å) and four longer (1.97 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.85–2.13 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.07 Å) and two longer (2.12 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni2+ atom to form OLi3Co2Ni octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4MnCo2NiO8 by Materials Project

Li4MnCo2NiO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one NiO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, corners with two equivalent NiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.05–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.86–2.12 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.90–2.12 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Ni–O bond distances ranging from 2.05–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni2+ atom to form OLi3Co2Ni octahedra that share corners with six OLi3Mn2Ni octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Ni2+ atoms to form OLi3MnNi2 octahedra that share corners with six OLi3Mn2Ni octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Ni octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Ni octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Ni2+ atom to form OLi3Mn2Ni octahedra that share corners with six OLi3Co2Ni octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co2Ni octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eighth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li10Mn3Co2Ni3O16 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 Li5Mn2Co(NiO5)2 by Materials Project

Li5Mn2Co(NiO5)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three NiO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one NiO6 octahedra, corners with four MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two MnO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two MnO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two NiO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ni–O bond distances ranging from 2.06–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CoO6 octahedra, an edgeedge with one NiO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ni–O bond distances ranging from 2.07–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Ni2+ atoms to form a mixture of corner and edge-sharing OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form OLi3MnCoNi octahedra that share corners with six OLi3MnCoNi octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Ni2+ atom to form OLi3Mn2Ni octahedra that share corners with six OLi3MnCoNi octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form OLi3MnCoNi octahedra that share corners with six OLi3MnCoNi octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form OLi3MnCoNi octahedra that share corners with six OLi3Mn2Ni octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Ni2+ atoms to form a mixture of corner and edge-sharing OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the eighth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Ni2+ atom to form OLi3Mn2Ni octahedra that share corners with six OLi3MnCoNi octahedra and edges with twelve OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, one Co2+, and one Ni2+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4MnCo2NiO8 by Materials Project

Li4MnCo2NiO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the second 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 CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent NiO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.04–2.35 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There is two shorter (1.93 Å) and four longer (1.97 Å) Mn–O bond length. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is two shorter (1.92 Å) and four longer (2.06 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are four shorter (2.06 Å) and two longer (2.07 Å) Co–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.04 Å) and four longer (2.09 Å) Ni–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni2+ atom to form OLi3Co2Ni octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Mn3Co3(NiO8)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4Mn3Co2Ni3O16 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4MnCo2NiO8 by Materials Project

Li4MnCo2NiO8 is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are three shorter (2.15 Å) and three longer (2.20 Å) Li–O bond lengths. In the second 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 NiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are three shorter (2.04 Å) and three longer (2.24 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 three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are three shorter (2.08 Å) and three longer (2.17 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are three shorter (2.13 Å) and three longer (2.18 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are three shorter (2.01 Å) and three longer (2.02 Å) Mn–O bond lengths. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (2.01 Å) and three longer (2.03 Å) Co–O bond lengths. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There is three shorter (1.96 Å) and three longer (1.97 Å) Co–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.01 Å) and three longer (2.03 Å) Ni–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni2+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3MnCoNiO6 by Materials Project

Li3MnCoNiO6 is beta Polonium-derived structured and crystallizes in the monoclinic C2 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 two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with two equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.08 Å) and two longer (2.10 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn2+, one Co3+, and one Ni4+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the second O2- site, O2- is bonded to three Li1+, one Mn2+, one Co3+, and one Ni4+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, one Co3+, and one Ni4+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li12MnCo(Ni5O12)2 by Materials Project

Li12MnCo(Ni5O12)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m 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 three equivalent MnO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (2.07 Å) and two longer (2.11 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.19 Å) and two longer (2.21 Å) Li–O bond lengths. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is two shorter (1.95 Å) and four longer (2.04 Å) Co–O bond length. There are four inequivalent Ni+2.60+ sites. In the first Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are two shorter (2.03 Å) and four longer (2.04 Å) Ni–O bond lengths. In the second Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ni–O bond distances ranging from 1.89–1.91 Å. In the third Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Ni–O bond distances ranging from 1.91–2.04 Å. In the fourth Ni+2.60+ site, Ni+2.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 2.02–2.07 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+2.60+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+ and three Ni+2.60+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and three Ni+2.60+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, one Co3+, and two equivalent Ni+2.60+ atoms to form a mixture of corner and edge-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn7+, and two equivalent Ni+2.60+ atoms to form a mixture of corner and edge-sharing OLi3MnNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn7+, one Co3+, and one Ni+2.60+ atom to form a mixture of corner and edge-sharing OLi3MnCoNi octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to three Li1+ and three Ni+2.60+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+ and three Ni+2.60+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+2.60+ atoms to form a mixture of corner and edge-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗