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DOE OSTI2020

Materials Data on TaTiAl6 by Materials Project

TiTaAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.89 Å) Ti–Al bond lengths. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTa2Ti2Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.90 Å) Ta–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent TiAl12 cuboctahedra, edges with twenty-four AlTi4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å. In the second Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the third Al site, Al is bonded to two equivalent Ti, two equivalent Ta, and eight Al atoms to form AlTa2Ti2Al8 cuboctahedra that share corners with twelve equivalent AlTa2Ti2Al8 cuboctahedra, edges with four equivalent TiAl12 cuboctahedra, edges with four equivalent TaAl12 cuboctahedra, edges with sixteen AlTa4Al8 cuboctahedra, faces with two equivalent TiAl12 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, and faces with fourteen AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.10–2.40 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 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 Li–O bond distances ranging from 2.01–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 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 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 6–10°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Mn–O bond distances ranging from 1.83–2.03 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.92–2.22 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.73–2.25 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.90–2.23 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.89–2.24 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the ninth O2- site, O2- is bonded to four Li1+ and two equivalent Mn2+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the tenth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.07–2.41 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.10–2.38 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two 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 Li–O bond distances ranging from 2.08–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.00–2.27 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 two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.83–2.03 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.91–2.24 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.91–2.19 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.74–2.27 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.90–2.22 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the sixth O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form OLi5Mn octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn2+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr(CoO3)4 by Materials Project

Ba3Sr(CoO3)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with four equivalent SrO12 cuboctahedra, corners with six CoO6 octahedra, faces with eight BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Ba–O bond distances ranging from 2.84–3.03 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with four BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.81–3.01 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ba–O bond distances ranging from 2.84–3.04 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent BaO12 cuboctahedra, corners with six CoO6 octahedra, faces with two equivalent SrO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Sr–O bond distances ranging from 2.76–3.01 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with five BaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five BaO12 cuboctahedra, and faces with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one Sr2+, and two equivalent Co4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Co4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Co4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In3SnAu12 by Materials Project

Au12In3Sn is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are seven inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms. There are a spread of Au–Au bond distances ranging from 3.00–3.10 Å. Both Au–In bond lengths are 2.94 Å. Both Au–Sn bond lengths are 3.05 Å. In the second Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1- and four In3+ atoms. There are a spread of Au–Au bond distances ranging from 3.00–3.06 Å. There are two shorter (2.93 Å) and two longer (3.04 Å) Au–In bond lengths. In the third Au1- site, Au1- is bonded in a distorted see-saw-like geometry to eight Au1-, three In3+, and one Sn3+ atom. There are a spread of Au–Au bond distances ranging from 2.99–3.06 Å. There are one shorter (2.91 Å) and two longer (3.04 Å) Au–In bond lengths. The Au–Sn bond length is 2.97 Å. In the fourth Au1- site, Au1- is bonded to eight Au1- and four In3+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.90–3.03 Å. There are a spread of Au–In bond distances ranging from 2.99–3.06 Å. In the fifth Au1- site, Au1- is bonded to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms to form distorted AuIn2Sn2Au8 cuboctahedra that share corners with four equivalent SnAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with six AuIn2Sn2Au8 cuboctahedra, edges with six InAu12 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are one shorter (2.99 Å) and two longer (3.02 Å) Au–Au bond lengths. Both Au–In bond lengths are 2.99 Å. Both Au–Sn bond lengths are 3.07 Å. In the sixth Au1- site, Au1- is bonded to eight Au1- and four In3+ atoms to form distorted AuIn4Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. There are one shorter (2.90 Å) and one longer (2.95 Å) Au–Au bond lengths. There are a spread of Au–In bond distances ranging from 2.99–3.07 Å. In the seventh Au1- site, Au1- is bonded to eight Au1-, two equivalent In3+, and two equivalent Sn3+ atoms to form distorted AuIn2Sn2Au8 cuboctahedra that share corners with four equivalent InAu12 cuboctahedra, corners with ten AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with six AuIn4Au8 cuboctahedra, faces with two equivalent InAu12 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, and faces with twelve AuIn4Au8 cuboctahedra. The Au–Au bond length is 2.94 Å. There are one shorter (3.05 Å) and one longer (3.06 Å) Au–In bond lengths. Both Au–Sn bond lengths are 3.00 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to twelve Au1- atoms to form InAu12 cuboctahedra that share corners with two equivalent SnAu12 cuboctahedra, corners with eight equivalent AuIn4Au8 cuboctahedra, edges with six InAu12 cuboctahedra, edges with twelve AuIn2Sn2Au8 cuboctahedra, faces with six InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. In the second In3+ site, In3+ is bonded to twelve Au1- atoms to form InAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight AuIn4Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, faces with four InAu12 cuboctahedra, and faces with eight AuIn4Au8 cuboctahedra. Sn3+ is bonded to twelve Au1- atoms to form SnAu12 cuboctahedra that share corners with two equivalent InAu12 cuboctahedra, corners with eight equivalent AuIn2Sn2Au8 cuboctahedra, edges with two equivalent SnAu12 cuboctahedra, edges with four equivalent InAu12 cuboctahedra, edges with twelve AuIn4Au8 cuboctahedra, faces with two equivalent SnAu12 cuboctahedra, faces with four equivalent InAu12 cuboctahedra, and faces with eight AuIn2Sn2Au8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg6Zr by Materials Project

CaMg6Zr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with twenty-four MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with twelve MgCa2Mg8Zr2 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.36 Å) Ca–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Zr2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgCa2Mg8Zr2 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Zr bond lengths are 3.24 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Zr2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgCa2Mg8Zr2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.42 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Zr atoms to form distorted MgCa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgCa2Mg8Zr2 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgCa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.18 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent CaMg12 cuboctahedra, edges with twenty-four MgCa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with twelve MgCa2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni15Ge by Materials Project

Ni15Al4Ge is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form NiNi8Ge4 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Ge bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiNi8Ge4 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiAl2Ni8Ge2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.52 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.52 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Ge atoms to form NiAl2Ni8Ge2 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. Both Ni–Al bond lengths are 2.52 Å. Both Ni–Ge bond lengths are 2.52 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. There are two shorter (2.51 Å) and two longer (2.52 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å. All Ni–Al bond lengths are 2.52 Å. In the seventh Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Ge atoms to form NiAl2Ni8Ge2 cuboctahedra that share corners with twelve NiAl2Ni8Ge2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent GeNi12 cuboctahedra, edges with sixteen NiNi8Ge4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent GeNi12 cuboctahedra, and faces with fourteen NiNi8Ge4 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.52 Å. Both Ni–Ge bond lengths are 2.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Ge2 cuboctahedra, a faceface with one GeNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Ge is bonded to twelve Ni atoms to form GeNi12 cuboctahedra that share corners with four equivalent GeNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Ge2 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent GeNi12 cuboctahedra, and faces with twelve NiNi8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCo6Mo by Materials Project

TaMoCo6 is beta Cu3Ti-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to twelve Co atoms to form TaCo12 cuboctahedra that share corners with six equivalent TaCo12 cuboctahedra, corners with twelve equivalent CoTa2Co8Mo2 cuboctahedra, edges with eighteen CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with six equivalent MoCo12 cuboctahedra, and faces with twelve CoTa2Co8Mo2 cuboctahedra. There are six shorter (2.59 Å) and six longer (2.60 Å) Ta–Co bond lengths. Mo is bonded to twelve Co atoms to form MoCo12 cuboctahedra that share corners with six equivalent MoCo12 cuboctahedra, corners with twelve CoTa2Co8Mo2 cuboctahedra, edges with eighteen CoTa2Co8Mo2 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, faces with six equivalent TaCo12 cuboctahedra, and faces with twelve CoTa2Co8Mo2 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.59 Å) Mo–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoTa2Co8Mo2 cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four equivalent TaCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.72 Å. In the second Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent MoCo12 cuboctahedra, corners with fourteen CoTa2Co8Mo2 cuboctahedra, edges with two equivalent MoCo12 cuboctahedra, edges with four equivalent TaCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded to two equivalent Ta, two equivalent Mo, and eight Co atoms to form distorted CoTa2Co8Mo2 cuboctahedra that share corners with four equivalent TaCo12 cuboctahedra, corners with fourteen equivalent CoTa2Co8Mo2 cuboctahedra, edges with two equivalent TaCo12 cuboctahedra, edges with four equivalent MoCo12 cuboctahedra, edges with twelve CoTa2Co8Mo2 cuboctahedra, faces with two equivalent TaCo12 cuboctahedra, faces with two equivalent MoCo12 cuboctahedra, and faces with sixteen CoTa2Co8Mo2 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.66 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MnS4 by Materials Project

Er2MnS4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four equivalent ErS6 octahedra, corners with four equivalent MnS6 octahedra, edges with three equivalent ErS6 octahedra, edges with three equivalent MnS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Er–S bond distances ranging from 2.70–3.02 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Er–S bond distances ranging from 2.68–2.74 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mn–S bond distances ranging from 2.50–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Er3+ and one Mn2+ atom to form distorted SEr4Mn trigonal bipyramids that share corners with eight SEr3Mn2 square pyramids, corners with five equivalent SEr3Mn tetrahedra, edges with four SEr3Mn2 square pyramids, an edgeedge with one SEr3Mn tetrahedra, and edges with two equivalent SEr4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Er3+ and two equivalent Mn2+ atoms to form SEr3Mn2 square pyramids that share corners with two equivalent SEr3Mn2 square pyramids, corners with two equivalent SEr3Mn tetrahedra, corners with six equivalent SEr4Mn trigonal bipyramids, edges with five SEr3Mn2 square pyramids, edges with two equivalent SEr3Mn tetrahedra, and an edgeedge with one SEr4Mn trigonal bipyramid. In the third S2- site, S2- is bonded to three Er3+ and two equivalent Mn2+ atoms to form SEr3Mn2 square pyramids that share corners with two equivalent SEr3Mn2 square pyramids, corners with five equivalent SEr3Mn tetrahedra, corners with two equivalent SEr4Mn trigonal bipyramids, edges with five SEr3Mn2 square pyramids, an edgeedge with one SEr3Mn tetrahedra, and edges with three equivalent SEr4Mn trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Er3+ and one Mn2+ atom to form distorted SEr3Mn tetrahedra that share corners with seven SEr3Mn2 square pyramids, corners with two equivalent SEr3Mn tetrahedra, corners with five equivalent SEr4Mn trigonal bipyramids, edges with three SEr3Mn2 square pyramids, and an edgeedge with one SEr4Mn trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4(CuNi3)3 by Materials Project

Ta4(Ni3Cu)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded to nine Ni and three Cu atoms to form TaCu3Ni9 cuboctahedra that share corners with two equivalent TaCu3Ni9 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with five CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with nine NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.54–2.65 Å. There are one shorter (2.65 Å) and two longer (2.67 Å) Ta–Cu bond lengths. In the second Ta site, Ta is bonded to eight Ni and four Cu atoms to form TaCu4Ni8 cuboctahedra that share corners with two equivalent TaCu2Ni10 cuboctahedra, corners with eight equivalent NiTa4Cu4Ni4 cuboctahedra, corners with eight equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, faces with six CuTa4Ni8 cuboctahedra, and faces with eight NiTa4Cu4Ni4 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.57–2.63 Å. There are two shorter (2.59 Å) and two longer (2.67 Å) Ta–Cu bond lengths. In the third Ta site, Ta is bonded to ten Ni and two equivalent Cu atoms to form TaCu2Ni10 cuboctahedra that share corners with two equivalent TaCu4Ni8 cuboctahedra, corners with eight equivalent NiTa4Cu2Ni6 cuboctahedra, corners with eight equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with twelve NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.53–2.64 Å. Both Ta–Cu bond lengths are 2.60 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent CuTa4Ni8 cuboctahedra, corners with eight equivalent TaCu3Ni9 cuboctahedra, corners with eight equivalent NiTa4Cu2Ni6 cuboctahedra, edges with four equivalent CuTa4Ni8 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four equivalent CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with ten NiTa4Ni8 cuboctahedra. There are two shorter (2.53 Å) and six longer (2.62 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Cu atoms to form distorted NiTa4Cu2Ni6 cuboctahedra that share corners with four equivalent TaCu3Ni9 cuboctahedra, corners with fourteen NiTa4Cu2Ni6 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with six NiTa4Cu2Ni6 cuboctahedra, edges with six CuTa4Ni8 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.62 Å. Both Ni–Cu bond lengths are 2.62 Å. In the third Ni site, Ni is bonded to four Ta, four Ni, and four Cu atoms to form distorted NiTa4Cu4Ni4 cuboctahedra that share corners with four equivalent TaCu3Ni9 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four equivalent CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, and faces with twelve NiTa4Cu2Ni6 cuboctahedra. There are one shorter (2.59 Å) and two longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.52–2.66 Å. In the fourth Ni site, Ni is bonded to four Ta, six Ni, and two equivalent Cu atoms to form distorted NiTa4Cu2Ni6 cuboctahedra that share corners with four equivalent TaCu2Ni10 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with two equivalent CuTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.58 Å. There are one shorter (2.50 Å) and one longer (2.68 Å) Ni–Cu bond lengths. In the fifth Ni site, Ni is bonded to four Ta, four Ni, and four Cu atoms to form distorted NiTa4Cu4Ni4 cuboctahedra that share corners with four equivalent TaCu4Ni8 cuboctahedra, corners with four equivalent CuTa4Ni8 cuboctahedra, corners with ten NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with six TaCu3Ni9 cuboctahedra, edges with eight NiTa4Ni8 cuboctahedra, faces with four TaCu3Ni9 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, and faces with twelve NiTa4Cu2Ni6 cuboctahedra. The Ni–Ni bond length is 2.62 Å. There are a spread of Ni–Cu bond distances ranging from 2.51–2.65 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four Ta and eight Ni atoms to form distorted CuTa4Ni8 cuboctahedra that share corners with two equivalent CuTa4Ni8 cuboctahedra, corners with eight TaCu4Ni8 cuboctahedra, corners with eight NiTa4Cu2Ni6 cuboctahedra, edges with four CuTa4Ni8 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four CuTa4Ni8 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, and faces with ten NiTa4Ni8 cuboctahedra. In the second Cu site, Cu is bonded to four Ta and eight Ni atoms to form CuTa4Ni8 cuboctahedra that share corners with eight equivalent TaCu3Ni9 cuboctahedra, corners with ten NiTa4Cu4Ni4 cuboctahedra, edges with six CuTa4Ni8 cuboctahedra, edges with twelve NiTa4Cu2Ni6 cuboctahedra, faces with six TaCu3Ni9 cuboctahedra, faces with six CuTa4Ni8 cuboctahedra, and faces with eight NiTa4Cu4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2MgS4 by Materials Project

MgTb2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent TbS6 octahedra, corners with four equivalent TbS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent TbS6 octahedra, and edges with three equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mg–S bond distances ranging from 2.54–2.66 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four equivalent TbS6 octahedra, edges with three equivalent MgS6 octahedra, edges with three equivalent TbS6 octahedra, and faces with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Tb–S bond distances ranging from 2.73–3.07 Å. In the second Tb3+ site, Tb3+ is bonded to six S2- atoms to form TbS6 octahedra that share corners with three equivalent MgS6 octahedra, corners with four equivalent TbS7 pentagonal bipyramids, edges with two equivalent TbS6 octahedra, edges with three equivalent MgS6 octahedra, and edges with three equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Tb–S bond distances ranging from 2.71–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Tb3+ atoms to form distorted STb4Mg trigonal bipyramids that share corners with eight STb3Mg2 square pyramids, corners with five equivalent STb3Mg tetrahedra, edges with four STb3Mg2 square pyramids, an edgeedge with one STb3Mg tetrahedra, and edges with two equivalent STb4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Tb3+ atoms to form STb3Mg2 square pyramids that share corners with two equivalent STb3Mg2 square pyramids, corners with two equivalent STb3Mg tetrahedra, corners with six equivalent STb4Mg trigonal bipyramids, edges with five STb3Mg2 square pyramids, edges with two equivalent STb3Mg tetrahedra, and an edgeedge with one STb4Mg trigonal bipyramid. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three Tb3+ atoms to form STb3Mg2 square pyramids that share corners with two equivalent STb3Mg2 square pyramids, corners with five equivalent STb3Mg tetrahedra, corners with two equivalent STb4Mg trigonal bipyramids, edges with five STb3Mg2 square pyramids, an edgeedge with one STb3Mg tetrahedra, and edges with three equivalent STb4Mg trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Mg2+ and three Tb3+ atoms to form distorted STb3Mg tetrahedra that share corners with seven STb3Mg2 square pyramids, corners with two equivalent STb3Mg tetrahedra, corners with five equivalent STb4Mg trigonal bipyramids, edges with three STb3Mg2 square pyramids, and an edgeedge with one STb4Mg trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe12 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, and faces with twenty CeCe10Mg2 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.39 Å) Mg–Ce bond lengths. There are nine inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.38 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.38 Å. In the fourth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. In the fifth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. There are three shorter (3.37 Å) and two longer (3.38 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.38 Å. In the seventh Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the eighth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the ninth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ga5Au3 by Materials Project

Pr2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.37 Å) and two longer (3.47 Å) Pr–Au bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.34–3.50 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.62 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Pr and eight Ga atoms to form distorted AuPr4Ga8 cuboctahedra that share corners with four equivalent AuPr4Ga8 cuboctahedra, corners with twelve GaPr4Au4 tetrahedra, edges with two equivalent GaPr4Au4 tetrahedra, faces with four equivalent AuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Au4 cuboctahedra. There are four shorter (2.64 Å) and four longer (3.11 Å) Au–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Pr and four equivalent Au atoms to form distorted GaPr4Au4 tetrahedra that share corners with four equivalent AuPr4Ga8 cuboctahedra, corners with eight equivalent GaPr4Ga4Au4 cuboctahedra, edges with two equivalent AuPr4Ga8 cuboctahedra, edges with four equivalent GaPr4Au4 tetrahedra, and faces with four equivalent GaPr4Au4 tetrahedra. In the second Ga site, Ga is bonded to four equivalent Pr and four equivalent Au atoms to form distorted GaPr4Au4 tetrahedra that share corners with four equivalent GaPr4Ga4Au4 cuboctahedra, corners with eight equivalent AuPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Au4 cuboctahedra, edges with four equivalent GaPr4Au4 tetrahedra, and faces with four equivalent GaPr4Au4 tetrahedra. In the third Ga site, Ga is bonded in a distorted trigonal planar geometry to four equivalent Pr, three Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the fourth Ga site, Ga is bonded to four equivalent Pr, four equivalent Au, and four equivalent Ga atoms to form GaPr4Ga4Au4 cuboctahedra that share corners with four equivalent GaPr4Ga4Au4 cuboctahedra, corners with twelve GaPr4Au4 tetrahedra, edges with two equivalent GaPr4Au4 tetrahedra, faces with four equivalent AuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Au4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr2LaTi4O12 by Materials Project

NaSr2LaTi4O12 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.65–2.95 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–2.91 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.99 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.90 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with two equivalent NaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Sr2+, one La3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+, two equivalent La3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgS4 by Materials Project

MgEr2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–S bond distances ranging from 2.54–2.65 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four equivalent ErS6 octahedra, edges with three equivalent MgS6 octahedra, edges with three equivalent ErS6 octahedra, and faces with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–66°. There are a spread of Er–S bond distances ranging from 2.69–3.05 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent MgS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent ErS6 octahedra, edges with three equivalent MgS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Er–S bond distances ranging from 2.68–2.74 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Er3+ atoms to form distorted SEr4Mg trigonal bipyramids that share corners with eight SEr3Mg2 square pyramids, corners with five equivalent SEr3Mg tetrahedra, edges with four SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with two equivalent SEr4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Er3+ atoms to form SEr3Mg2 square pyramids that share corners with two equivalent SEr3Mg2 square pyramids, corners with two equivalent SEr3Mg tetrahedra, corners with six equivalent SEr4Mg trigonal bipyramids, edges with five SEr3Mg2 square pyramids, edges with two equivalent SEr3Mg tetrahedra, and an edgeedge with one SEr4Mg trigonal bipyramid. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three Er3+ atoms to form distorted SEr3Mg2 square pyramids that share corners with two equivalent SEr3Mg2 square pyramids, corners with five equivalent SEr3Mg tetrahedra, corners with two equivalent SEr4Mg trigonal bipyramids, edges with five SEr3Mg2 square pyramids, an edgeedge with one SEr3Mg tetrahedra, and edges with three equivalent SEr4Mg trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Mg2+ and three Er3+ atoms to form distorted SEr3Mg tetrahedra that share corners with seven SEr3Mg2 square pyramids, corners with two equivalent SEr3Mg tetrahedra, corners with five equivalent SEr4Mg trigonal bipyramids, edges with three SEr3Mg2 square pyramids, and an edgeedge with one SEr4Mg trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CdAs2 by Materials Project

Ca2CdAs2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share corners with two equivalent CaAs6 octahedra, corners with four CaAs5 square pyramids, corners with three CdAs4 tetrahedra, corners with four CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with two CaAs5 square pyramids, edges with four CdAs4 tetrahedra, and edges with three CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ca–As bond distances ranging from 2.93–3.10 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share a cornercorner with one CaAs6 octahedra, corners with seven CaAs5 square pyramids, corners with three CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with four CaAs6 octahedra, edges with three CdAs4 tetrahedra, edges with three CaAs5 trigonal bipyramids, and a faceface with one CaAs5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ca–As bond distances ranging from 3.08–3.40 Å. In the third Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with four CaAs6 octahedra, corners with five CdAs4 tetrahedra, corners with six CaAs5 trigonal bipyramids, edges with four CaAs5 square pyramids, an edgeedge with one CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ca–As bond distances ranging from 2.94–3.06 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As3- atoms to form CaAs6 octahedra that share corners with six CaAs5 square pyramids, corners with six CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, edges with six CaAs6 octahedra, edges with three CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs5 square pyramid. There are a spread of Ca–As bond distances ranging from 3.06–3.32 Å. In the fifth Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share corners with three CaAs6 octahedra, corners with five CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, edges with five CdAs4 tetrahedra, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Ca–As bond distances ranging from 3.04–3.18 Å. In the sixth Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with six CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with three CaAs5 square pyramids, edges with four CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Ca–As bond distances ranging from 2.96–3.05 Å. In the seventh Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 trigonal bipyramids that share a cornercorner with one CaAs6 octahedra, corners with seven CaAs5 square pyramids, corners with two equivalent CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with two equivalent CaAs6 octahedra, edges with two CaAs5 square pyramids, edges with four CdAs4 tetrahedra, and edges with three CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–As bond distances ranging from 2.94–3.20 Å. In the eighth Ca2+ site, Ca2+ is bonded to five As3- atoms to form distorted CaAs5 square pyramids that share corners with six CaAs6 octahedra, corners with six CdAs4 tetrahedra, corners with three CaAs5 trigonal bipyramids, edges with four CaAs5 square pyramids, an edgeedge with one CdAs4 tetrahedra, an edgeedge with one CaAs5 trigonal bipyramid, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ca–As bond distances ranging from 3.00–3.28 Å. In the ninth Ca2+ site, Ca2+ is bonded to six As3- atoms to form distorted CaAs6 octahedra that share a cornercorner with one CaAs6 octahedra, corners with eight CaAs5 square pyramids, corners with six CdAs4 tetrahedra, a cornercorner with one CaAs5 trigonal bipyramid, edges with four CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, edges with three CdAs4 tetrahedra, and faces with two CaAs5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Ca–As bond distances ranging from 2.97–3.52 Å. In the tenth Ca2+ site, Ca2+ is bonded to five As3- atoms to form CaAs5 square pyramids that share corners with five CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with four CdAs4 tetrahedra, corners with four CaAs5 trigonal bipyramids, edges with three CaAs5 square pyramids, edges with four CdAs4 tetrahedra, edges with two CaAs5 trigonal bipyramids, and a faceface with one CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are one shorter (2.95 Å) and four longer (3.02 Å) Ca–As bond lengths. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with two equivalent CaAs6 octahedra, corners with four CaAs5 square pyramids, corners with five CdAs4 tetrahedra, a cornercorner with one CaAs5 trigonal bipyramid, edges with three CaAs6 octahedra, an edgeedge with one CaAs5 square pyramid, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Cd–As bond distances ranging from 2.67–2.81 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with two equivalent CaAs6 octahedra, corners with six CaAs5 square pyramids, corners with four CdAs4 tetrahedra, edges with two equivalent CaAs6 octahedra, edges with three CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cd–As bond distances ranging from 2.65–2.89 Å. In the third Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with six CaAs6 octahedra, corners with five CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, an edgeedge with one CaAs6 octahedra, edges with four CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–68°. There are a spread of Cd–As bond distances ranging from 2.69–2.88 Å. In the fourth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share a cornercorner with one CaAs6 octahedra, corners with five CaAs5 square pyramids, corners with six CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, and edges with five CaAs5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Cd–As bond distances ranging from 2.70–2.95 Å. In the fifth Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with four CaAs6 octahedra, corners with two equivalent CaAs5 square pyramids, corners with four CdAs4 tetrahedra, corners with two equivalent CaAs5 trigonal bipyramids, edges with three CaAs6 octahedra, edges with two equivalent CaAs5 square pyramids, and edges with two equivalent CaAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–66°. There are a spread of Cd–As bond distances ranging from 2.70–3.05 Å. There are ten inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three Ca2+ and three Cd2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to six Ca2+ and two Cd2+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to six Ca2+ and one Cd2+ atom. In the fifth As3- site, As3- is bonded in a 8-coordinate geometry to six Ca2+ and two Cd2+ atoms. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to six Ca2+ and three Cd2+ atoms. In the seventh As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms. In the eighth As3- site, As3- is bonded to six Ca2+ and one Cd2+ atom to form distorted AsCa6Cd pentagonal bipyramids that share corners with two equivalent AsCa5Cd2 pentagonal bipyramids, an edgeedge with one AsCa5Cd2 pentagonal bipyramid, and faces with two equivalent AsCa6Cd pentagonal bipyramids. In the ninth As3- site, As3- is bonded to five Ca2+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing AsCa5Cd2 pentagonal bipyramids. In the tenth As3- site, As3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgNi5 by Materials Project

MgNi5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ni atoms to form MgNi12 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with six equivalent MgNi12 cuboctahedra, edges with twelve NiMg2Ni10 cuboctahedra, and faces with twenty NiMg2Ni10 cuboctahedra. All Mg–Ni bond lengths are 2.55 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the second Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the third Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the fourth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. There are one shorter (2.51 Å) and three longer (2.55 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. The Ni–Ni bond length is 2.55 Å. In the sixth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. All Ni–Mg bond lengths are 2.55 Å. There are two shorter (2.51 Å) and six longer (2.55 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg3Ni9 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. Both Ni–Mg bond lengths are 2.55 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.59 Å. In the eighth Ni site, Ni is bonded to two equivalent Mg and ten Ni atoms to form distorted NiMg2Ni10 cuboctahedra that share corners with eighteen NiMg2Ni10 cuboctahedra, edges with four equivalent MgNi12 cuboctahedra, edges with fourteen NiMg3Ni9 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. The Ni–Ni bond length is 2.51 Å. In the ninth Ni site, Ni is bonded to three equivalent Mg and nine Ni atoms to form distorted NiMg3Ni9 cuboctahedra that share corners with six equivalent MgNi12 cuboctahedra, corners with twelve NiMg3Ni9 cuboctahedra, edges with eighteen NiMg2Ni10 cuboctahedra, faces with four equivalent MgNi12 cuboctahedra, and faces with sixteen NiMg2Ni10 cuboctahedra. All Ni–Mg bond lengths are 2.55 Å. All Ni–Ni bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.07–2.51 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four 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 3–9°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent MnO6 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 4–11°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.06–2.12 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mn–O bond distances ranging from 1.82–2.07 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Co–O bond distances ranging from 1.78–2.37 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent 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 2.01–2.06 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Co–O bond distances ranging from 1.87–2.25 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 2.01–2.16 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form OLi5Mn octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of distorted edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn2+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗