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DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. 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 2.06–2.27 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 8–12°. There are a spread of Li–O bond distances ranging from 2.07–2.20 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 7–10°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.04–2.33 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.02–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Co–O bond distances ranging from 1.92–2.18 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.93–2.08 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 CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.90–2.19 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.91–2.19 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 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 1.91–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventh 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 1–8°. 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 1–8°. In the ninth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the eleventh 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 1–8°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30NbAlO32 by Materials Project

Mg30NbAlO32 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 2.11–2.26 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NbO6 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 2.04–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 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 corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 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 NbO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.14 Å) and three 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 1–6°. There are four shorter (2.14 Å) and two longer (2.15 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 NbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. Nb is bonded to six O atoms to form NbO6 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 (2.24 Å) and two longer (2.35 Å) Nb–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent NbO6 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 (1.93 Å) and four longer (2.03 Å) Al–O bond length. There are seventeen 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 0–4°. There are two shorter (2.14 Å) and one longer (2.26 Å) O–Mg bond lengths. In the second O site, O is bonded to five Mg and one Nb atom to form OMg5Nb octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 0–4°. 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 corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.14 Å. In the fifth O site, O is bonded to five Mg and one Nb atom to form OMg5Nb octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.15 Å) and two longer (2.17 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 0–4°. All O–Mg bond lengths are 2.14 Å. 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 OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.12 Å) and two longer (2.14 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 1–2°. In the ninth O site, O is bonded to four equivalent Mg, one Nb, and one Al atom to form OMg4NbAl octahedra that share corners with six OMg4NbAl octahedra and edges with twelve OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4NbAl octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All O–Mg bond lengths are 2.14 Å. In the thirteenth O site, O is bonded to five Mg and one Al atom to form a mixture of corner and edge-sharing OMg5Al octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Mg bond length is 2.13 Å. In the fifteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.15 Å. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are one shorter (2.13 Å) and four longer (2.14 Å) O–Mg bond lengths. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Mg bond distances ranging from 2.12–2.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.05–2.26 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 equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 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 equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.10–2.22 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 six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.10–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with 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 2.04–2.12 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 four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 1.90–2.08 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, 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 4–6°. There are a spread of Co–O bond distances ranging from 1.97–2.07 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, 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 5–9°. There are a spread of Co–O bond distances ranging from 1.88–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form OLi4MnCo octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third 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 0–9°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth 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 2–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth 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 1–9°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4MnCo octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixteenth 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 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3(Cr5Se8)4 by Materials Project

Cs3(Cr5Se8)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.94 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.80 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.68 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.68 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.69 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.65 Å. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.53–2.55 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.53–2.56 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.05+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Cr+3.05+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Cr+3.05+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Cr+3.05+ atoms. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Cr+3.05+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrMg30O32 by Materials Project

BaSrMg30O32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 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 (2.29 Å) and four longer (2.44 Å) Ba–O bond lengths. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with two equivalent BaO6 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 (2.15 Å) and four longer (2.37 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 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 1.98–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent BaO6 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 1.91–2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.22 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.11 Å) and two longer (2.23 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 BaO6 octahedra, an edgeedge with one SrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.07–2.27 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.22 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 SrO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.23 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 BaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form OSrMg5 octahedra that share corners with six OBaMg5 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form OBaMg5 octahedra that share corners with six OSrMg5 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.22 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.22 Å. In the fifth O2- site, O2- is bonded to one Sr2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Mg bond distances ranging from 1.98–2.23 Å. In the sixth O2- site, O2- is bonded to one Ba2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. All O–Mg bond lengths are 2.25 Å. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and two longer (2.22 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OBaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth 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 OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O2- site, O2- is bonded to one Ba2+, one Sr2+, and four equivalent Mg2+ atoms to form OBaSrMg4 octahedra that share corners with six OBaSrMg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to one Ba2+, one Sr2+, and four equivalent Mg2+ atoms to form OBaSrMg4 octahedra that share corners with six OBaSrMg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All O–Mg bond lengths are 2.27 Å. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaSrMg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OBaSrMg4 octahedra and edges with twelve OSrMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.07 Å) and two longer (2.19 Å) O–Mg bond lengths. In the fourteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.22 Å. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and three longer (2.22 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 trigonal P3m1 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 three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are three shorter (2.06 Å) and three longer (2.25 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are three shorter (2.11 Å) and three longer (2.25 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (2.10 Å) and three longer (2.23 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are three shorter (2.11 Å) and three longer (2.25 Å) Li–O bond lengths. 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 equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (2.10 Å) and three longer (2.24 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are three shorter (1.95 Å) and three longer (2.40 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. All Li–O bond lengths are 2.09 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are three shorter (1.99 Å) and three longer (2.04 Å) Mn–O bond lengths. 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are three shorter (2.03 Å) and three longer (2.04 Å) Mn–O bond lengths. 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 equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are three shorter (2.01 Å) and three longer (2.05 Å) Co–O bond lengths. 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 equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are three shorter (1.99 Å) and three longer (2.03 Å) Co–O bond lengths. 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 equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.02 Å) and three longer (2.03 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na(SbO3)3 by Materials Project

K2Na(SbO3)3 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.89 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.91 Å. Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.52 Å) and three longer (2.59 Å) Na–O bond lengths. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sb–O bond distances ranging from 1.99–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the second O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra. In the ninth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one K1+, one Na1+, and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing OKNaSb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30AlFeO32 by Materials Project

Mg30FeAlO32 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 MgO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 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 2.06–2.28 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 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 (2.12 Å) and two longer (2.26 Å) Mg–O bond lengths. 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 (2.14 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 MgO6 octahedra that share corners with two equivalent FeO6 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 (2.13 Å) and four longer (2.14 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 FeO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. 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 two shorter (2.13 Å) and four longer (2.14 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 0–8°. 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 FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.15 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.22 Å) Fe–O bond lengths. Al is bonded to six O atoms to form AlO6 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 (2.00 Å) and two longer (2.01 Å) Al–O bond lengths. There are nineteen 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 0–4°. In the second 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 0–4°. In the third O site, O is bonded to five Mg and one Fe atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to five Mg and one Fe atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.15 Å. In the fifth 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 0–1°. In the sixth 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 0–6°. In the seventh O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The O–Mg bond length is 2.06 Å. In the eighth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Mg bond distances ranging from 2.06–2.14 Å. In the ninth 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 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 0–5°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.14 Å. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and three longer (2.14 Å) O–Mg bond lengths. In the thirteenth 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 0–6°. There are two shorter (2.14 Å) and one longer (2.28 Å) O–Mg bond lengths. In the fourteenth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Both O–Mg bond lengths are 2.14 Å. In the fifteenth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OMg5Al octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths. In the sixteenth 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°. There are two shorter (2.13 Å) and one longer (2.16 Å) O–Mg bond lengths. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.13 Å. In the eighteenth 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°. There are a spread of O–Mg bond distances ranging from 2.13–2.16 Å. In the nineteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg30SnO32 by Materials Project

CaMg30SnO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SnO6 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 (2.12 Å) and four longer (2.28 Å) Ca–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 CaO6 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 2.04–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SnO6 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 1.97–2.19 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.13 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.17 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 CaO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 CaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 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 SnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.12–2.20 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CaO6 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 (2.22 Å) and four longer (2.34 Å) Sn–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form OCaMg5 octahedra that share corners with six OMg5Sn octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form OMg5Sn octahedra that share corners with six OCaMg5 octahedra and edges with twelve OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.17 Å. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. Both O–Mg bond lengths are 2.17 Å. In the fifth O2- site, O2- is bonded to one Ca2+ and five Mg2+ atoms to form a mixture of corner and edge-sharing OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of O–Mg bond distances ranging from 2.04–2.19 Å. In the sixth O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of corner and edge-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are two shorter (2.18 Å) and two longer (2.20 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and two longer (2.17 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth 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 OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to one Ca2+, four equivalent Mg2+, and one Sn2+ atom to form OCaMg4Sn octahedra that share corners with six OCaMg4Sn octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to one Ca2+, four equivalent Mg2+, and one Sn2+ atom to form OCaMg4Sn octahedra that share corners with six OCaMg4Sn octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All O–Mg bond lengths are 2.22 Å. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCaMg4Sn octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OCaMg4Sn octahedra and edges with twelve OCaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.09 Å) and two longer (2.16 Å) O–Mg bond lengths. In the fourteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Mg bond length is 2.18 Å. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of O–Mg bond distances ranging from 2.13–2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cd(RhO2)8 by Materials Project

Na3Cd(RhO2)8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three 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 2.42–2.64 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 2.41–2.55 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 2.41–2.58 Å. There are eight inequivalent Rh+3.38+ sites. In the first Rh+3.38+ site, Rh+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Rh–O bond distances ranging from 2.02–2.07 Å. In the second Rh+3.38+ site, Rh+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Rh–O bond distances ranging from 2.02–2.12 Å. In the third Rh+3.38+ site, Rh+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Rh–O bond distances ranging from 2.04–2.11 Å. In the fourth Rh+3.38+ site, Rh+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Rh–O bond distances ranging from 2.04–2.07 Å. In the fifth Rh+3.38+ site, Rh+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Rh–O bond distances ranging from 2.05–2.10 Å. In the sixth Rh+3.38+ site, Rh+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Rh–O bond distances ranging from 2.05–2.12 Å. In the seventh Rh+3.38+ site, Rh+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Rh–O bond distances ranging from 2.03–2.07 Å. In the eighth Rh+3.38+ site, Rh+3.38+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Rh–O bond distances ranging from 2.03–2.07 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.42–2.50 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, three Rh+3.38+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with four ONaCdRh3 trigonal bipyramids, and edges with three ONa2Rh3 square pyramids. In the second O2- site, O2- is bonded to one Na1+, three Rh+3.38+, and one Cd2+ atom to form distorted ONaCdRh3 trigonal bipyramids that share corners with four ONa2Rh3 square pyramids, corners with four ONaCdRh3 trigonal bipyramids, and edges with three ONa2Rh3 square pyramids. In the third O2- site, O2- is bonded to two Na1+ and three Rh+3.38+ atoms to form a mixture of distorted edge and corner-sharing ONa2Rh3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Na1+ and three Rh+3.38+ atoms to form a mixture of distorted edge and corner-sharing ONa2Rh3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.38+ and two equivalent Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to three Rh+3.38+ and two equivalent Cd2+ atoms to form distorted OCd2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two equivalent Na1+ and three Rh+3.38+ atoms to form distorted ONa2Rh3 square pyramids that share corners with four ONaCdRh3 trigonal bipyramids, edges with four ONa2Rh3 square pyramids, and edges with three ONaCdRh3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Rh+3.38+ and two equivalent Cd2+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Rh+3.38+ atoms.

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 trigonal P3m1 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 three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are three shorter (2.04 Å) and three longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are three shorter (2.03 Å) and three longer (2.27 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (2.08 Å) and three longer (2.22 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are three shorter (2.10 Å) and three longer (2.18 Å) Li–O bond lengths. 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 equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are three shorter (2.04 Å) and three longer (2.25 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are three shorter (1.94 Å) and three longer (2.39 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Li–O bond lengths are 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are three shorter (1.99 Å) and three longer (2.02 Å) Mn–O bond lengths. 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 equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are three shorter (2.02 Å) and three longer (2.03 Å) Mn–O bond lengths. 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 equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are three shorter (2.01 Å) and three longer (2.07 Å) Co–O bond lengths. 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 equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (2.02 Å) and three longer (2.05 Å) Co–O bond lengths. 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 equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.04 Å) and three longer (2.07 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent 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 ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10(Pb2S7)3 by Materials Project

Pb6In10S21 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.57–2.79 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.57–2.86 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.53–2.94 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of In–S bond distances ranging from 2.53–2.92 Å. In the fifth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of In–S bond distances ranging from 2.62–2.86 Å. In the sixth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the seventh In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of In–S bond distances ranging from 2.56–2.80 Å. In the eighth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of In–S bond distances ranging from 2.60–2.73 Å. In the ninth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. There are a spread of In–S bond distances ranging from 2.62–2.81 Å. In the tenth In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of In–S bond distances ranging from 2.58–2.86 Å. There are six inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.45 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.87–3.53 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.98–3.38 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.99–3.41 Å. There are twenty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the sixth S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In3+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the fifteenth S2- site, S2- is bonded to six In3+ atoms to form edge-sharing SIn6 octahedra. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to one In3+ and four Pb2+ atoms. In the eighteenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent In3+ and three Pb2+ atoms. In the nineteenth S2- site, S2- is bonded in a 3-coordinate geometry to three In3+ and two equivalent Pb2+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to three In3+ and two Pb2+ atoms. In the twenty-first S2- site, S2- is bonded to five In3+ and one Pb2+ atom to form distorted edge-sharing SIn5Pb square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi3Se5 by Materials Project

RbBi3Se5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.55–4.10 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–3.73 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.83–3.21 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. There are a spread of Bi–Se bond distances ranging from 2.85–3.16 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Bi–Se bond distances ranging from 2.90–3.06 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–68°. There are a spread of Bi–Se bond distances ranging from 2.87–3.07 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.77–3.20 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.74–3.30 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–Se bond distances ranging from 2.83–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are two shorter (2.97 Å) and four longer (2.98 Å) Bi–Se bond lengths. In the ninth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Bi–Se bond distances ranging from 2.82–3.17 Å. In the tenth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.94 Å) and four longer (2.97 Å) Bi–Se bond lengths. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with four SeRb2Bi3 trigonal bipyramids, and edges with five SeRbBi5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Se2- site, Se2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SeRbBi5 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with four SeRbBi5 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with three SeRb2Bi3 square pyramids, and edges with three SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the sixth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRbBi5 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with six SeRbBi5 octahedra, and edges with five SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Bi3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeRb2Bi3 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRbBi4 trigonal bipyramid, edges with two equivalent SeRbBi5 octahedra, and edges with four SeRb2Bi3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two Rb1+ and three Bi3+ atoms to form SeRb2Bi3 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with six SeRb2Bi3 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the thirteenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SeRb2Bi3 square pyramids that share corners with two equivalent SeRbBi5 octahedra, corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRb2Bi3 trigonal bipyramid, edges with two equivalent SeBi6 octahedra, and edges with four SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 52°. In the fourteenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRb2Bi3 square pyramid, corners with two equivalent SeRb2Bi3 trigonal bipyramids, edges with four equivalent SeBi6 octahedra, edges with four SeRb2Bi3 square pyramids, and edges with three equivalent SeRb2Bi3 trigonal bipyramids. In the fifteenth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share corners with two equivalent SeRbBi5 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with three SeRbBi5 octahedra, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCeMg30O32 by Materials Project

NaMg30CeO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent CeO6 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 (2.12 Å) and four longer (2.28 Å) Na–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 CeO6 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 2.02–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.03 Å) and four longer (2.17 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 four shorter (2.13 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fourth 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 four shorter (2.13 Å) and two longer (2.17 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 NaO6 octahedra, an edgeedge with one CeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 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 1–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 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 CeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.22 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 NaO6 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 2.15–2.17 Å. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with two equivalent NaO6 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 (2.20 Å) and four longer (2.29 Å) Ce–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Ce3+ atom to form OCeMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OCeMg5 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third 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°. Both O–Mg bond lengths are 2.18 Å. In the fourth 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 0–4°. In the fifth O2- site, O2- is bonded to five Mg2+ and one Ce3+ atom to form a mixture of edge and corner-sharing OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.02–2.25 Å. In the sixth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.08 Å) and two longer (2.15 Å) O–Mg bond lengths. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.09 Å) and two longer (2.18 Å) O–Mg bond lengths. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.15 Å) and two longer (2.16 Å) O–Mg bond lengths. In the ninth 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 OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to one Na1+, four equivalent Mg2+, and one Ce3+ atom to form ONaCeMg4 octahedra that share corners with six ONaCeMg4 octahedra and edges with twelve OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to one Na1+, four equivalent Mg2+, and one Ce3+ atom to form ONaCeMg4 octahedra that share corners with six ONaCeMg4 octahedra and edges with twelve OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. All O–Mg bond lengths are 2.21 Å. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaCeMg4 octahedra and edges with twelve OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaCeMg4 octahedra and edges with twelve OCeMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.10 Å) and two longer (2.16 Å) O–Mg bond lengths. In the fourteenth 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 fifteenth 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°. The O–Mg bond length is 2.18 Å. In the sixteenth 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°. There are two shorter (2.09 Å) and three longer (2.18 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4TaFe19P12 by Materials Project

Sc4TaFe19P12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to six P atoms. There are four shorter (2.74 Å) and two longer (2.81 Å) Sc–P bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six P atoms. There are a spread of Sc–P bond distances ranging from 2.71–2.84 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to six P atoms. There are a spread of Sc–P bond distances ranging from 2.73–2.80 Å. In the fourth Sc site, Sc is bonded in a 6-coordinate geometry to six P atoms. There are a spread of Sc–P bond distances ranging from 2.70–2.76 Å. Ta is bonded in a 5-coordinate geometry to eight Fe and five P atoms. There are a spread of Ta–Fe bond distances ranging from 2.61–2.81 Å. There are a spread of Ta–P bond distances ranging from 2.49–2.61 Å. There are nineteen inequivalent Fe sites. In the first Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.18–2.33 Å. In the second Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.32 Å. In the third Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ta and four P atoms. There are a spread of Fe–P bond distances ranging from 2.28–2.41 Å. In the fourth Fe site, Fe is bonded to four P atoms to form distorted FeP4 tetrahedra that share corners with twelve FeP4 tetrahedra and edges with three FeTaP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.31 Å. In the fifth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the sixth Fe site, Fe is bonded to one Ta and four P atoms to form distorted FeTaP4 tetrahedra that share corners with six FeP4 tetrahedra, edges with four FeP4 tetrahedra, and faces with two equivalent FeTa2P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the seventh Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.28–2.32 Å. In the eighth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.28 Å. In the ninth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.20–2.28 Å. In the tenth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.27 Å. In the eleventh Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.18–2.28 Å. In the twelfth Fe site, Fe is bonded to two equivalent Ta and four P atoms to form distorted FeTa2P4 tetrahedra that share corners with eight FeP4 tetrahedra, edges with six FeTaP4 tetrahedra, and a faceface with one FeTa2P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.36 Å. In the thirteenth Fe site, Fe is bonded in a 4-coordinate geometry to one Ta and four P atoms. There are a spread of Fe–P bond distances ranging from 2.16–2.23 Å. In the fourteenth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.17–2.23 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Ta and four P atoms to form distorted FeTa2P4 tetrahedra that share corners with six FeP4 tetrahedra, edges with two equivalent FeTa2P4 tetrahedra, and faces with three FeTa2P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.20–2.27 Å. In the sixteenth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.23 Å) Fe–P bond lengths. In the seventeenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.28–2.54 Å. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.56 Å. In the nineteenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.52 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sc, two equivalent Ta, and five Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to two equivalent Sc, two equivalent Ta, and five Fe atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc, one Ta, and six Fe atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li12Mo5O17 by Materials Project

Li12Mo5O17 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 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 2.08–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 1.97–2.44 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Li–O bond distances ranging from 2.09–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. There are five inequivalent Mo+4.40+ sites. In the first Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mo–O bond distances ranging from 1.97–2.17 Å. In the second Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with two MoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mo–O bond distances ranging from 1.84–2.15 Å. In the third Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mo–O bond distances ranging from 1.94–2.16 Å. In the fourth Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with two MoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mo–O bond distances ranging from 1.85–2.19 Å. In the fifth Mo+4.40+ site, Mo+4.40+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO6 octahedra, corners with four LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mo–O bond distances ranging from 1.94–2.18 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the third O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form OLi3Mo3 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the fourth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the sixth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi3Mo3 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the seventh O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. In the ninth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the eleventh O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Mo+4.40+ atoms to form OLi4Mo2 octahedra that share corners with six OLi3Mo3 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi5Mo octahedra and edges with twelve OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Mo+4.40+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two equivalent Mo+4.40+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–19°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg30CrO32 by Materials Project

NaMg30CrO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent CrO6 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 (2.24 Å) and two longer (2.27 Å) Na–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 NaO6 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 2.03–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CrO6 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 2.09–2.19 Å. 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 four shorter (2.12 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fourth 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 two shorter (2.12 Å) and four longer (2.14 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 NaO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 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 1–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 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 NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. 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 CrO6 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 2.12–2.14 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent NaO6 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 (2.00 Å) and four longer (2.08 Å) Cr–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six OMg5Cr octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to five Mg2+ and one Cr3+ atom to form OMg5Cr octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third 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 0–4°. In the fourth 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 0–2°. Both O–Mg bond lengths are 2.15 Å. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of O–Mg bond distances ranging from 2.03–2.13 Å. In the sixth 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 0–2°. There are two shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths. In the seventh 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 ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to one Na1+, four equivalent Mg2+, and one Cr3+ atom to form ONaMg4Cr octahedra that share corners with six ONaMg4Cr octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg4Cr octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth 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 0–2°. In the eleventh 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 0–2°. The O–Mg bond length is 2.12 Å. In the twelfth 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 0–2°. There are three shorter (2.12 Å) and two longer (2.15 Å) O–Mg bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three 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 2–8°. There are a spread of Li–O bond distances ranging from 2.06–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five 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 2.11–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the fifth 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, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.06–2.36 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, edges with four LiO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.62 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with four MnO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Mn–O bond distances ranging from 1.89–2.06 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.96–2.19 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.93–2.23 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.95–2.13 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.50 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.58 Å. There are sixteen 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 three equivalent OLi3Mn2Co octahedra and edges with nine OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of distorted edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with three equivalent OLi3MnCo2 octahedra and edges with nine OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with three equivalent OLi5Co octahedra and edges with nine OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗