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Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine 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 four CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.09–2.26 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 five CoO6 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 4–14°. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the third 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 LiO6 octahedra, corners with three CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.02–2.20 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 five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.07–2.43 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the eighth 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 LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.99–2.26 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 four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.11–2.16 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, 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 4–7°. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. 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, 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 6–9°. There is three shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ 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 4–11°. There are a spread of Co–O bond distances ranging from 1.99–2.19 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Co–O bond distances ranging from 1.79–2.35 Å. In the third Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 2.00–2.11 Å. In the fourth Co+2.80+ site, Co+2.80+ 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 6–12°. There are a spread of Co–O bond distances ranging from 1.96–2.15 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Co–O bond distances ranging from 1.79–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of distorted edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of distorted edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ 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 0–18°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine 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 LiO6 octahedra, corners with five CoO6 octahedra, edges with two CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.05–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 1.98–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 1.96–2.58 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 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 7–10°. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.05–2.20 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 equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.05–2.18 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, 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 6–10°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 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, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Mn–O bond distances ranging from 1.84–2.11 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ 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 6–13°. There are a spread of Co–O bond distances ranging from 1.98–2.23 Å. In the second Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Co–O bond distances ranging from 1.99–2.15 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.80–2.44 Å. In the fourth Co+2.80+ site, Co+2.80+ 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 7–13°. There are a spread of Co–O bond distances ranging from 1.93–2.23 Å. In the fifth Co+2.80+ site, Co+2.80+ 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 2–10°. There are a spread of Co–O bond distances ranging from 1.93–2.17 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–12°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of distorted corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ 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 5–6°. In the sixteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–12°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 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 5–10°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 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 7–12°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.01–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.08–2.15 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, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 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 four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Co–O bond distances ranging from 1.85–2.12 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.90–2.11 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.89–2.11 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.87–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the tenth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine 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 LiO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 1.96–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five 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 2.02–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 1.98–2.54 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 equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.07–2.14 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, 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 7–9°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 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, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mn–O bond distances ranging from 1.84–2.06 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ 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 7–14°. There are a spread of Co–O bond distances ranging from 1.94–2.20 Å. In the second Co+2.80+ site, Co+2.80+ 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 0–8°. There are a spread of Co–O bond distances ranging from 1.95–2.15 Å. In the third Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 2.00–2.10 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Co–O bond distances ranging from 1.81–2.31 Å. In the fifth Co+2.80+ site, Co+2.80+ 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 7–14°. There are a spread of Co–O bond distances ranging from 1.95–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the tenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. 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 two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.07–2.37 Å. In the third 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 LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 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 2.08–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 2.04–2.43 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 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 4–8°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the eighth 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 LiO6 octahedra, corners with three CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.04–2.21 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 equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.03–2.28 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, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.20 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, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.84–2.03 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.93–2.10 Å. In the second Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.95–2.12 Å. In the third Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.89–2.18 Å. In the fourth Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.93–2.12 Å. In the fifth Co+2.80+ site, Co+2.80+ 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, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.74–2.23 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.16 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, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. 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 five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the fifth 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 two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 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 2.04–2.17 Å. In the eighth 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 two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.05–2.24 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 three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.13 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, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 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 four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.91–2.12 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.88–2.15 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five 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 1.97–2.07 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 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+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eleventh O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the twelfth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine 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 LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 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 5–14°. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 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 5–12°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 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 2.07–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 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 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 1.99–2.32 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.09–2.47 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 equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.13 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, 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 7–12°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 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, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.84–2.03 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.81–2.30 Å. In the second Co+2.80+ site, Co+2.80+ 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 5–14°. There are a spread of Co–O bond distances ranging from 1.93–2.16 Å. In the third Co+2.80+ site, Co+2.80+ 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 0–9°. There are a spread of Co–O bond distances ranging from 1.97–2.15 Å. In the fourth Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 2.00–2.12 Å. In the fifth Co+2.80+ site, Co+2.80+ 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 3–14°. There are a spread of Co–O bond distances ranging from 2.02–2.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ 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 3–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eighth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the tenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–10°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.05–2.28 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 four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.02–2.41 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.04–2.50 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.04–2.17 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, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 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 five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.87–2.22 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.86–2.20 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Co–O bond distances ranging from 1.90–2.18 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Co–O bond distances ranging from 1.90–2.11 Å. In the fifth Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.91–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the sixth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the ninth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the thirteenth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the sixteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 1.98–2.42 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 four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 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 3–12°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.09–2.36 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 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 7–12°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 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 4–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 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 equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.05–2.23 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, 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 3–12°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 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, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mn–O bond distances ranging from 1.83–2.02 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 1.75–2.20 Å. In the third Co+2.80+ site, Co+2.80+ 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 2–12°. There are a spread of Co–O bond distances ranging from 1.87–2.15 Å. In the fourth Co+2.80+ site, Co+2.80+ 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 4–10°. There are a spread of Co–O bond distances ranging from 1.91–2.17 Å. In the fifth Co+2.80+ site, Co+2.80+ 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 3–12°. There are a spread of Co–O bond distances ranging from 1.87–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the fifth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the ninth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form a mixture of corner and edge-sharing OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. 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 two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.09–2.19 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 five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the seventh 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 LiO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.09–2.21 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 equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.06–2.11 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, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 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, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the second Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.93–2.08 Å. In the third Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.93–2.08 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the fifth Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fourth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the thirteenth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.00–2.23 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 four CoO6 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 5–15°. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 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 4–13°. There are a spread of Li–O bond distances ranging from 2.03–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.03–2.19 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 five CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the seventh 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 LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.02–2.44 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.06–2.14 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, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 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 five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Co–O bond distances ranging from 1.84–2.19 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.85–2.20 Å. In the third Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Co–O bond distances ranging from 1.89–2.10 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.89–2.22 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Co–O bond distances ranging from 1.94–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ 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 1–9°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the eleventh O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the thirteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 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 4–15°. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.46 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.00–2.45 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 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 6–14°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 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 5–15°. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.06–2.17 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, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 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 four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.86–2.05 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.88–2.16 Å. In the second Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–18°. There are a spread of Co–O bond distances ranging from 1.82–2.21 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.89–2.23 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Co–O bond distances ranging from 1.86–2.22 Å. In the fifth Co+2.80+ site, Co+2.80+ 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 2–14°. There are a spread of Co–O bond distances ranging from 1.86–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ 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 2–6°. In the second O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form distorted OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ 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 2–8°. In the tenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the sixteenth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ 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 2–10°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. 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 two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 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 2–10°. 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 three MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 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 5–10°. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.27 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 equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.00–2.28 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, 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 5–14°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 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, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mn–O bond distances ranging from 1.82–2.02 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.94–2.11 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.74–2.23 Å. In the fourth Co+2.80+ site, Co+2.80+ 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 4–9°. There are a spread of Co–O bond distances ranging from 1.92–2.18 Å. In the fifth Co+2.80+ site, Co+2.80+ 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.93–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 2–8°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.02–2.22 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 four CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.11–2.29 Å. In the third 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 LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 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 2.03–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.01–2.30 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 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 2–10°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the seventh 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 LiO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.07–2.22 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 MnO6 octahedra, edges with four CoO6 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 2.08–2.16 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, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 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 four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.88–2.17 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.94–2.08 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.98–2.07 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Co–O bond distances ranging from 1.84–2.13 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.92–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 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+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the seventh O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eighth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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, corners with five CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 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 four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. 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 a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 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 LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 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 2.01–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 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 4–10°. There are a spread of Li–O bond distances ranging from 2.09–2.30 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 three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.04–2.14 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, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 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 four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.90–2.12 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.89–2.09 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.89–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded to four Li1+ and two Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the thirteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.00–2.20 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 four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.13–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the sixth 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 LiO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.02–2.25 Å. In the seventh 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 LiO6 octahedra, corners with three CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.12–2.23 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 six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.03–2.26 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, 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 4–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 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, 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 4–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.91–2.23 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.91–2.23 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.79–2.29 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.79–2.29 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.92–2.22 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ 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 1–4°. In the seventh O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the thirteenth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifteenth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine 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 four equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.09–2.36 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.04–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.09–2.19 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 MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.02–2.19 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, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.87–1.99 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, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ 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 three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Co–O bond distances ranging from 1.87–2.20 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.92–2.16 Å. In the third Co+2.80+ site, Co+2.80+ 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 three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.91–2.14 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.89–2.17 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.91–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the tenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗

Materials Data on SrCa2Lu10O18 by Materials Project

SrCa2Lu10O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are twenty inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Lu–O bond distances ranging from 2.16–2.44 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–O bond distances ranging from 2.15–2.43 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Lu–O bond distances ranging from 2.20–2.28 Å. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. In the fifth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.17–2.30 Å. In the sixth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Lu–O bond distances ranging from 2.20–2.31 Å. In the seventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Lu–O bond distances ranging from 2.11–2.45 Å. In the eighth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Lu–O bond distances ranging from 2.15–2.35 Å. In the ninth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Lu–O bond distances ranging from 2.10–2.46 Å. In the tenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Lu–O bond distances ranging from 2.13–2.36 Å. In the eleventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Lu–O bond distances ranging from 2.15–2.34 Å. In the twelfth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Lu–O bond distances ranging from 2.13–2.36 Å. In the thirteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.58 Å. In the fourteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.29–2.56 Å. In the fifteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Lu–O bond distances ranging from 2.19–2.29 Å. In the sixteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.13–2.41 Å. In the seventeenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.14–2.41 Å. In the eighteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Lu–O bond distances ranging from 2.16–2.31 Å. In the nineteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Lu–O bond distances ranging from 2.17–2.29 Å. In the twentieth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–O bond distances ranging from 2.15–2.30 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with four OSrLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and an edgeedge with one OSrLu3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, a cornercorner with one OLu4 trigonal pyramid, edges with two equivalent OCa2Lu3 square pyramids, and edges with four OCa2Lu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, and edges with four OCa2Lu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Lu3+ atoms to form OLu5 square pyramids that share corners with four OLu5 trigonal bipyramids, corners with two equivalent OSrLu3 trigonal pyramids, edges with two equivalent OLu5 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the fifth O2- site, O2- is bonded to five Lu3+ atoms to form OLu5 square pyramids that share corners with four OLu5 trigonal bipyramids, corners with two equivalent OSrLu3 trigonal pyramids, edges with two equivalent OLu5 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with four OSrLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and an edgeedge with one OSrLu3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with three OCa2Lu3 square pyramids, edges with three OCa2Lu3 trigonal bipyramids, and an edgeedge with one OLu4 trigonal pyramid. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with three OCa2Lu3 square pyramids, edges with three OCa2Lu3 trigonal bipyramids, and an edgeedge with one OLu4 trigonal pyramid. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OSrLu3 trigonal pyramids, edges with three OCa2Lu3 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OSrLu3 trigonal pyramids, edges with three OCa2Lu3 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to five Lu3+ atoms to form distorted OLu5 trigonal bipyramids that share corners with two equivalent OLu5 square pyramids, corners with two equivalent OLu5 trigonal bipyramids, edges with three OLu5 square pyramids, edges with three OLu5 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to five Lu3+ atoms to form distorted OLu5 trigonal bipyramids that share corners with two equivalent OLu5 square pyramids, corners with two equivalent OLu5 trigonal bipyramids, a cornercorner with one OSrLu3 trigonal pyramid, edges with three OCa2Lu3 square pyramids, edges with three OLu5 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 trigonal pyramids that share a cornercorner with one OCa2Lu3 square pyramid, corners with four OCa2Lu3 trigonal bipyramids, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu5 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 trigonal pyramids that share a cornercorner with one OCa2Lu3 square pyramid, corners with four OCa2Lu3 trigonal bipyramids, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu5 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the nineteenth O2- site, O2- is bonded to one Sr2+ and three Lu3+ atoms to form distorted OSrLu3 trigonal pyramids that share corners with two equivalent OLu5 square pyramids, corners with five OCa2Lu3 trigonal bipyramids, corners with five OSrLu3 trigonal pyramids, an edgeedge with one OCa2Lu3 trigonal bipyramid, and an edgeedge with one OSrLu3 trigonal pyramid. In the twentieth O2- site, O2- is bonded to one Sr2+ and three Lu3+ atoms to form distorte

36 MATERIALS SCIENCE↗