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DOE OSTI2020

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 seven 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 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.21 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 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 2.07–2.24 Å. In the third 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 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 4–7°. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. In the fourth 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 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 2.03–2.19 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, 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 3–11°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the seventh 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 four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.07–2.11 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 four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 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 six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is three shorter (1.94 Å) and three longer (1.95 Å) Mn–O bond length. There are three 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 equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 2.03–2.11 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 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 Co–O bond distances ranging from 1.95–2.08 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 equivalent 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 Co–O bond distances ranging from 1.97–2.08 Å. There are twelve 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 OLi4MnCo 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 Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent 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 0–9°. 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 OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth 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 OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent 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 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 0–9°. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo 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 equivalent 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 0–9°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–5°. 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 OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the twelfth 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 OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4CoO12 by Materials Project

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 equivalent 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 5–15°. 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 six MnO6 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 4–11°. There are a spread of Li–O bond distances ranging from 2.10–2.54 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 equivalent CoO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.07–2.42 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 equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 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 2.02–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 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 2.03–2.58 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 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 2.03–2.22 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 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 5–11°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, 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 3–15°. There are a spread of Mn–O bond distances ranging from 1.90–2.29 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 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 4–9°. There are a spread of Mn–O bond distances ranging from 1.97–2.28 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 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 3–9°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Co–O bond distances ranging from 1.88–2.28 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to three Li1+, two Mn+3.25+, and one Co4+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fourth O2- site, O2- is bonded to four Li1+, one Mn+3.25+, and one Co4+ atom to form distorted OLi4MnCo octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to three Li1+, two Mn+3.25+, and one Co4+ 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 1–5°. In the sixth O2- site, O2- is bonded to four Li1+ and two Mn+3.25+ 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 5–8°. In the seventh O2- site, O2- is bonded to three Li1+, two Mn+3.25+, and one Co4+ 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 1–5°. In the eighth O2- site, O2- is bonded to three Li1+, two Mn+3.25+, and one Co4+ 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 2–10°. In the ninth O2- site, O2- is bonded to four Li1+ and two Mn+3.25+ 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 1–10°. In the tenth O2- site, O2- is bonded to four Li1+, one Mn+3.25+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Mn+3.25+ atoms to form a mixture of distorted edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 6–11°. There are a spread of Li–O bond distances ranging from 2.04–2.28 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 two CoO6 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 2.08–2.25 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 three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.06–2.20 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 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 2.08–2.24 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 CoO6 octahedra, corners with three MnO6 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 2.02–2.22 Å. In the sixth 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 1–8°. There are a spread of Li–O bond distances ranging from 2.02–2.30 Å. In the seventh 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 6–11°. 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 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 1.92–1.98 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, 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 1–7°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ 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 6–11°. There are a spread of Co–O bond distances ranging from 1.92–2.09 Å. In the second Co+2.67+ site, Co+2.67+ 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 6–10°. There are a spread of Co–O bond distances ranging from 1.92–2.19 Å. In the third Co+2.67+ site, Co+2.67+ 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 4–13°. There are a spread of Co–O bond distances ranging from 1.88–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.67+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 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 fourth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.67+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.67+ atom to form OLi4MnCo 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 sixth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.67+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.67+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.67+ 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 2–9°. In the ninth O2- site, O2- is bonded to four Li1+ and two Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O2- site, O2- is bonded to four Li1+ and two Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.67+ 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 0–6°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.67+ 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 2–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven 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 two equivalent 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 Li–O bond distances ranging from 1.99–2.18 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 equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.12–2.22 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 three MnO6 octahedra, edges with three 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 2.05–2.24 Å. In the fourth 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 MnO6 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 3–13°. There are a spread of Li–O bond distances ranging from 1.98–2.31 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 three MnO6 octahedra, edges with three 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 2.06–2.26 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.07–2.11 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 four equivalent 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 1.91–1.97 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 four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ 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 equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 2.08–2.10 Å. In the second Co+2.67+ site, Co+2.67+ 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 equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 2.04–2.13 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.78–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ 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 second O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co 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 ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ 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 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent 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 3–9°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the second 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 five 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 1.98–2.28 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 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 2.09–2.22 Å. In the fourth 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 MnO6 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 6–11°. There are a spread of Li–O bond distances ranging from 1.98–2.27 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 2.12–2.30 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three 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 2.09–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.01–2.18 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 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 six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ 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 2–7°. There are a spread of Co–O bond distances ranging from 1.92–2.12 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.79–1.99 Å. In the third Co+2.67+ site, Co+2.67+ 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 2–8°. There are a spread of Co–O bond distances ranging from 1.94–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ 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 1–6°. In the ninth 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 0–4°. In the tenth O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 two CoO6 octahedra, edges with three MnO6 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 2.05–2.24 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 four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.03–2.27 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 equivalent CoO6 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 6–11°. There are a spread of Li–O bond distances ranging from 2.04–2.20 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 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 2.04–2.24 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, edges with two MnO6 octahedra, edges with two CoO6 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 2.00–2.23 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, 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 Li–O bond distances ranging from 2.06–2.25 Å. In the seventh 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 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.12 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 three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is four shorter (1.94 Å) and two longer (1.95 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 two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ 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 8–10°. There are a spread of Co–O bond distances ranging from 1.97–2.06 Å. In the second Co+2.67+ site, Co+2.67+ 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 7–12°. There are a spread of Co–O bond distances ranging from 2.07–2.17 Å. In the third Co+2.67+ site, Co+2.67+ 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 2–7°. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. There are twelve 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 corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the third O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.67+ atom to form OLi4MnCo 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 fourth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.67+ 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 1–6°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ 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 2–5°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eighth O2- site, O2- is bonded to four Li1+ and two Co+2.67+ 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 2–8°. In the ninth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.67+ 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 2–5°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ 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 1–5°. In the eleventh O2- site, O2- is bonded to four Li1+ and two Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the twelfth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.67+ 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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4CoO12 by Materials Project

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven 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 CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five MnO6 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 2.09–2.17 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, a cornercorner with one CoO6 octahedra, corners with four MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.12–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Li–O bond distances ranging from 2.00–2.28 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 MnO6 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 3–9°. There are a spread of Li–O bond distances ranging from 2.16–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent 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 2.14–2.36 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four MnO6 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 6–15°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 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 9–15°. There are four shorter (2.10 Å) and two longer (2.19 Å) Li–O bond lengths. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.82–2.11 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.82–2.11 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with 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 7–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with 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 5–9°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. Co4+ 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 6–7°. There are a spread of Co–O bond distances ranging from 1.94–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+3.25+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to five Li1+ and one Mn+3.25+ atom to form distorted OLi5Mn octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+3.25+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ 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 0–11°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+3.25+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+3.25+, and one Co4+ 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 0–3°. In the tenth O2- site, O2- is bonded to five Li1+ and one Mn+3.25+ atom to form distorted OLi5Mn octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+3.25+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the second 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 five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.02–2.20 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, 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 2.10–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.08–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with four equivalent 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 2.08–2.39 Å. In the sixth 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 CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.99–2.27 Å. In the seventh 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 8–12°. There are a spread of Li–O bond distances ranging from 2.02–2.27 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 5–13°. There are a spread of Mn–O bond distances ranging from 1.82–2.06 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 4–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ 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 3–9°. There are a spread of Co–O bond distances ranging from 1.73–2.23 Å. In the second Co+2.67+ site, Co+2.67+ 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 5–10°. There are a spread of Co–O bond distances ranging from 1.91–2.20 Å. In the third Co+2.67+ site, Co+2.67+ 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 3–8°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form distorted OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co 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 equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 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 four Li1+ and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ 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 0–8°. In the twelfth 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 OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg30TiO32 by Materials Project

SrMg30TiO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.32 Å) and two longer (2.33 Å) Sr–O bond lengths. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.98–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SrO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.99 Å) and four longer (2.18 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.21 Å. Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.24 Å) Ti–O bond lengths. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ti2+ atom to form OMg5Ti octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.11 Å) and two longer (2.16 Å) O–Mg bond lengths. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Ti2+ atom to form a mixture of edge and corner-sharing OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 1.98 Å. In the eighth O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 1.98–2.21 Å. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.11 Å) and two longer (2.16 Å) O–Mg bond lengths. In the twelfth O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OMg5Ti octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.21 Å. In the thirteenth O2- site, O2- is bonded to five Mg2+ and one Ti2+ atom to form a mixture of edge and corner-sharing OMg5Ti octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 2.13–2.17 Å. In the fourteenth O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.18 Å) and two longer (2.21 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first 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 3–12°. There are a spread of Li–O bond distances ranging from 2.07–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent 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 3–11°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 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 2.05–2.16 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 two equivalent MnO6 octahedra, edges with two 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 2.05–2.27 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 two CoO6 octahedra, edges with four MnO6 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 2.04–2.18 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, a cornercorner with one 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 7–13°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the seventh 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 8–12°. There are a spread of Li–O bond distances ranging from 2.04–2.27 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 5–13°. There are a spread of Mn–O bond distances ranging from 1.84–2.02 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 6–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ 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 3–9°. There are a spread of Co–O bond distances ranging from 1.92–2.18 Å. In the second Co+2.67+ site, Co+2.67+ 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 5–9°. There are a spread of Co–O bond distances ranging from 1.93–2.12 Å. In the third Co+2.67+ site, Co+2.67+ 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 3–12°. There are a spread of Co–O bond distances ranging from 1.73–2.16 Å. There are twelve inequivalent O2- sites. In the first 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 4–7°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.67+ 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 1–8°. In the third O2- site, O2- is bonded to five Li1+ and one Co+2.67+ 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 1–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ 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 1–11°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. 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 OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ 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 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfMg30AlO32 by Materials Project

Mg30HfAlO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.14 Å) and two longer (2.15 Å) Mg–O bond lengths. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.40 Å) Hf–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.89 Å) and four longer (2.05 Å) Al–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Al atom to form OMg5Al octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.14 Å) and one longer (2.24 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.14 Å. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OMg5Al octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.16 Å) and two longer (2.18 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and two longer (2.15 Å) O–Mg bond lengths. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O site, O is bonded to four equivalent Mg, one Hf, and one Al atom to form distorted OHfMg4Al octahedra that share corners with six OHfMg4Al octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg4Al octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O site, O is bonded to five Mg and one Al atom to form a mixture of edge and corner-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.13 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven 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 CoO6 octahedra, corners with four MnO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.03–2.21 Å. In the second 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, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.01–2.33 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 three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.18 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 five CoO6 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 Li–O bond distances ranging from 1.99–2.15 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 six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are four shorter (2.13 Å) and two longer (2.16 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three MnO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the seventh 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 9–15°. There are a spread of Li–O bond distances ranging from 1.96–2.16 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 CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 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 4–12°. There are a spread of Mn–O bond distances ranging from 1.81–2.05 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ 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 1.75–2.11 Å. In the second Co+2.67+ site, Co+2.67+ 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 3–7°. There are a spread of Co–O bond distances ranging from 1.88–2.06 Å. In the third Co+2.67+ site, Co+2.67+ 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 4–7°. There are a spread of Co–O bond distances ranging from 1.91–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second 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 2–15°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ 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 2–5°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the ninth O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CaFe4(SiO3)8 by Materials Project

Na3CaFe4(SiO3)8 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.86 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.90 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.86 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.87 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.87 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.92 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.83 Å. There are twelve inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.19 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.23 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.21 Å. In the ninth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the tenth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the eleventh Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. In the twelfth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. There are twenty-four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–60°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–61°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the twenty-third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range f

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.90–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.90–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.32 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Mn–O bond distances ranging from 1.90–2.33 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.92–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.92–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.92–2.24 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.87–2.13 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.86–2.20 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.94–2.17 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.92–2.18 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the thi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg30SiO32 by Materials Project

KMg30SiO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K is bonded to six O atoms to form KO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.36 Å) and two longer (2.51 Å) K–O bond lengths. There are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.96–2.21 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.37 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.18 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.17 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are four shorter (2.14 Å) and two longer (2.18 Å) Mg–O bond lengths. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one SiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.13–2.18 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with two equivalent KO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.77 Å) and four longer (1.95 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded to one K and five Mg atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to five Mg and one Si atom to form OMg5Si octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg5Si octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both O–Mg bond lengths are 2.14 Å. In the fifth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.14 Å) and two longer (2.15 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O site, O is bonded to one K, four equivalent Mg, and one Si atom to form distorted OKMg4Si octahedra that share corners with six OKMg4Si octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OKMg4Si octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OKMg4Si octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.11 Å) and two longer (2.17 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. All O–Mg bond lengths are 2.15 Å. In the twelfth O site, O is bonded to one K and five Mg atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.13 Å) and two longer (2.18 Å) O–Mg bond lengths. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The O–Mg bond length is 2.13 Å. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of O–Mg bond distances ranging from 2.13–2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 MnO6 octahedra, corners with three 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 8–11°. 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 two 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 6–11°. There are a spread of Li–O bond distances ranging from 2.05–2.25 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, corners with two 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 2.01–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two 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 3–9°. There are a spread of Li–O bond distances ranging from 2.06–2.36 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 MnO6 octahedra, corners with three 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 4–12°. There are a spread of Li–O bond distances ranging from 2.04–2.29 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 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 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the seventh 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 8–12°. There are a spread of Li–O bond distances ranging from 2.09–2.14 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 three 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 1.94–1.97 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 CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ 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 3–11°. There are a spread of Co–O bond distances ranging from 1.90–2.14 Å. In the second Co+2.67+ site, Co+2.67+ 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 1.88–2.11 Å. In the third Co+2.67+ site, Co+2.67+ 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 6–11°. There are a spread of Co–O bond distances ranging from 1.92–2.12 Å. There are twelve 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 2–11°. In the second O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.67+ 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 1–6°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.67+ 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 2–8°. In the fourth O2- site, O2- is bonded to four Li1+ and two Co+2.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.67+ atom to form OLi4MnCo octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the seventh O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.67+ 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 4–10°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ 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 1–7°. In the tenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.67+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the eleventh 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 twelfth O2- site, O2- is bonded to four Li1+ and two Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTi3Al8O19 by Materials Project

SrTi3Al8O19 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sr–O bond distances ranging from 2.63–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, edges with three AlO6 octahedra, an edgeedge with one AlO4 tetrahedra, faces with two SrO12 cuboctahedra, a faceface with one AlO6 octahedra, and faces with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Sr–O bond distances ranging from 2.65–3.05 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three AlO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four AlO6 octahedra, corners with three AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three AlO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three AlO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Ti–O bond distances ranging from 1.86–2.25 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, edges with three AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, edges with three AlO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. There are seventeen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with three AlO4 tetrahedra, edges with four AlO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Al–O bond distances ranging from 1.82–2.14 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two TiO6 octahedra, corners with two AlO4 tetrahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Al–O bond distances ranging from 1.86–2.06 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one AlO6 octahedra, corners with two TiO6 octahedra, corners with four AlO4 tetrahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Al–O bond distances ranging from 1.86–2.06 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two AlO6 octahedra, corners with two equivalent AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SrO12 cuboctahedra, a cornercorner with one TiO6 octahedra, corners with eight AlO6 octahedra, and an edgeedge with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four AlO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the thirteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four TiO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four TiO6 octahedra and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Al–O bond distances ranging from 1.77–1.83 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, edges with two TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two TiO6 octahedra, corners with two AlO6 octahedra, corners with two AlO4 tetrahedra, an edgeedge with one SrO12 cuboctahedra, an edgeedge with one TiO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two Ti4+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two Ti4+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Ti4+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ti4+, and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4CoO12 by Materials Project

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, 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 6–13°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with five 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 2.07–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 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 4–7°. There are a spread of Li–O bond distances ranging from 2.09–2.37 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, a cornercorner with one CoO6 octahedra, corners with four equivalent MnO6 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 4–7°. There are a spread of Li–O bond distances ranging from 2.01–2.39 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two equivalent 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 Li–O bond distances ranging from 2.08–2.24 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, a cornercorner with one CoO6 octahedra, corners with four equivalent LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five 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 2.05–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five 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 2.06–2.20 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 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 4–9°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, 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 6–13°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 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 4–7°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 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 7–11°. There are a spread of Mn–O bond distances ranging from 1.92–2.24 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Co–O bond distances ranging from 1.93–2.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three Li1+, two Mn+3.25+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the third O2- site, O2- is bonded to four Li1+ and two Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mn+3.25+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the fifth O2- site, O2- is bonded to three Li1+, two Mn+3.25+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to four Li1+, one Mn+3.25+, and one Co4+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+3.25+, and one Co4+ atom to form OLi4MnCo octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the ninth O2- site, O2- is bonded to four Li1+ and two Mn+3.25+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded to three Li1+, two Mn+3.25+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eleventh O2- site, O2- is bonded to three Li1+, two Mn+3.25+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Mn+3.25+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗