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DOE OSTI2020

Materials Data on Sr6Ce2Y4Fe3(CuO8)3 by Materials Project

Sr6Ce2Y4Fe3(CuO8)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.88 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.32–2.98 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.85 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–2.94 Å. There are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.47 Å) Ce–O bond lengths. In the second Ce4+ site, Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Ce–O bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.47 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.25 Å) and four longer (2.61 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.49 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.27 Å) and four longer (2.60 Å) Y–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There is one shorter (1.90 Å) and four longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 square pyramids. There is one shorter (1.92 Å) and four longer (1.97 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 trigonal bipyramids. There is one shorter (1.91 Å) and four longer (1.99 Å) Fe–O bond length. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.11 Å) Cu–O bond lengths. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.12 Å) Cu–O bond lengths. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.97 Å) and one longer (2.16 Å) Cu–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu+2.33+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with eight OSr2Y2Cu2 octahedra, corners with six equivalent OY4 tetrahedra, edges with two equivalent OSr2Y2Cu2 octahedra, an edgeedge with one OY4 tetrahedra, and faces with six OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ce4+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent OSr2Y2Cu2 octahedra, corners with four equivalent OY4 tetrahedra, an edgeedge with one OSr2Y2Cu2 octahedra, and edges with four equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–70°. In the ninth O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCe2Y2 tetrahedra. In the tenth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with eight OSr2Y2Cu2 octahedra and edges with eight OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 4–45°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with four equivalent OSr5Fe octahedra and edges with eight OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 8°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Fe3+ atom to form distorted OSr5Fe octahedra that share corners with four equivalent OSr5Fe octahedra and edges with eight OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 6°. In the thirteenth O2- site, O2- is bonded to five Sr2+ and one Cu+2.33+ atom to form distorted OSr5Cu octahedra that share corners with twelve OSr2Y2Cu2 octahedra, edges with eight OSr5Fe octahedra, and faces with four equivalent OSr2Y2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the fourteenth O2- site, O2- is bonded to five Sr2+ and one Cu+2.33+ atom to form a mixture of distorted edge and corner-sharing OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 14°. In the fifteenth O2- site, O2- is bonded to five Sr2+ and one Cu+2.33+ atom to form a mixture of distorted edge and corner-sharing OSr5Cu octahedra. The corner-sharing octahedral tilt angles are 16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.02–2.28 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 1.99–2.41 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 three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.02–2.23 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 three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.09–2.29 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 three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, 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 2–12°. There are a spread of Mn–O bond distances ranging from 1.83–2.11 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There is five shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Co–O bond distances ranging from 1.78–2.41 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 3–14°. 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 two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 2.00–2.22 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 2.00–2.12 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (1.95 Å) and two longer (2.12 Å) Co–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–14°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–17°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form 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 ninth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the twelfth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. 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 OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Li13GaSb12 by Materials Project

Li13Ba8GaSb12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb6 octahedra, corners with three BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with three BaSb6 octahedra, edges with two equivalent GaSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–51°. There are a spread of Li–Sb bond distances ranging from 2.86–3.01 Å. In the second Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with three BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with three BaSb6 octahedra, and edges with two equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–58°. There are a spread of Li–Sb bond distances ranging from 2.87–3.10 Å. In the third Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with two equivalent LiSb6 octahedra, corners with three BaSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with six LiSb4 tetrahedra, edges with three BaSb6 octahedra, edges with two equivalent LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 23–54°. There are three shorter (2.92 Å) and one longer (3.04 Å) Li–Sb bond lengths. In the fourth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with three BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with three BaSb6 octahedra, and edges with two equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Li–Sb bond distances ranging from 2.86–3.10 Å. In the fifth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with two equivalent LiSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, and edges with two equivalent LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Li–Sb bond distances ranging from 2.90–3.00 Å. In the sixth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one LiSb6 octahedra, a cornercorner with one BaSb6 octahedra, corners with ten LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of Li–Sb bond distances ranging from 2.92–3.06 Å. In the seventh Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with two equivalent LiSb6 octahedra, corners with ten LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–66°. There are three shorter (2.96 Å) and one longer (3.06 Å) Li–Sb bond lengths. In the eighth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share a cornercorner with one LiSb6 octahedra, a cornercorner with one BaSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Li–Sb bond distances ranging from 2.89–3.16 Å. In the ninth Li1+ site, Li1+ is bonded to six Sb+2.67- atoms to form distorted LiSb6 octahedra that share corners with eight BaSb6 octahedra, corners with ten LiSb4 tetrahedra, edges with two equivalent LiSb6 octahedra, faces with two BaSb6 octahedra, faces with two equivalent GaSb4 tetrahedra, and faces with four LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–Sb bond distances ranging from 3.21–3.36 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Sb+2.67- atoms. There are a spread of Li–Sb bond distances ranging from 3.35–3.47 Å. In the eleventh Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with four LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–55°. There are a spread of Li–Sb bond distances ranging from 2.83–3.03 Å. In the twelfth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one GaSb4 tetrahedra, edges with three LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Li–Sb bond distances ranging from 2.84–2.95 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Sb+2.67- atoms to form LiSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with eight LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with four LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–55°. There are two shorter (2.82 Å) and two longer (3.08 Å) Li–Sb bond lengths. There are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–4.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–3.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb+2.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–4.06 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with four equivalent LiSb6 octahedra, a cornercorner with one GaSb4 tetrahedra, corners with seven LiSb4 tetrahedra, edges with four BaSb6 octahedra, edges with two equivalent GaSb4 tetrahedra, edges with five LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ba–Sb bond distances ranging from 3.49–3.63 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with eight LiSb4 tetrahedra, edges with four BaSb6 octahedra, and edges with seven LiSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.60 Å. In the seventh Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with four equivalent LiSb6 octahedra, corners with three equivalent GaSb4 tetrahedra, corners with five LiSb4 tetrahedra, edges with four BaSb6 octahedra, edges with seven LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ba–Sb bond distances ranging from 3.44–3.69 Å. In the eighth Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with eight LiSb4 tetrahedra, edges with four BaSb6 octahedra, and edges with seven LiSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.50–3.59 Å. Ga3+ is bonded to four Sb+2.67- atoms to form GaSb4 tetrahedra that share corners with four BaSb6 octahedra, corners with two equivalent GaSb4 tetrahedra, corners with six LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with four LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 27–54°. There are a spread of Ga–Sb bond distances ranging from 2.75–2.94 Å. There are twelve inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to five Li1+, three Ba2+, and two equivalent Ga3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to seven Li1+ and four Ba2+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to seven Li1+ and four Ba2+ atoms. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to seven Li1+ and four Ba2+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.88 Å. In the sixth Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.88 Å. In the seventh Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. In the eighth Sb+2.67- site, Sb+2.67- is bonded in a 2-coordinate geometry to two Li1+, six Ba2+, and one Sb+2.67- atom. In the ninth Sb+2.67- site, Sb+2.67- is bonded in a 3-coordinate geometry to five Li1+, four Ba2+, and one Ga3+ atom. In the tenth Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to six Li1+ and four Ba2+ atoms. In the eleventh Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Li1+, four Ba2+, and one Ga3+ atom. In the twelfth Sb+2.67- site, Sb+2.67- is bonded in a 4-coordinate geometry to six Li1+ and four Ba2+ 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 triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.09–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 1.97–2.39 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. 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, 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 2.07–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 1.99–2.25 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with 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 Mn–O bond distances ranging from 1.82–2.11 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Co–O bond distances ranging from 1.78–2.34 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.95–2.12 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with 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 1.90–2.09 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form a mixture of distorted edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–14°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 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+2.67+ 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 eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form distorted OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Eu3Ge10 by Materials Project

Sr2Eu3Ge10 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr is bonded to six Ge atoms to form SrGe6 octahedra that share corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent GeEu3Ge3 octahedra, and edges with six equivalent SrGe6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (3.16 Å) and three longer (3.17 Å) Sr–Ge bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six Ge atoms to form EuGe6 octahedra that share corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent GeEu3Ge3 octahedra, and edges with six equivalent EuGe6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (3.12 Å) and three longer (3.14 Å) Eu–Ge bond lengths. In the second Eu site, Eu is bonded to six equivalent Ge atoms to form EuGe6 octahedra that share corners with six equivalent GeEu3Ge3 octahedra, edges with six equivalent EuGe6 octahedra, and edges with six equivalent GeEu3Ge3 octahedra. The corner-sharing octahedral tilt angles are 17°. All Eu–Ge bond lengths are 3.14 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent EuGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent EuGe6 octahedra, and edges with nine GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. All Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent EuGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent EuGe6 octahedra, and edges with nine equivalent GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the third Ge site, Ge is bonded to three equivalent Eu and three equivalent Ge atoms to form distorted GeEu3Ge3 octahedra that share corners with three equivalent SrGe6 octahedra, corners with three equivalent GeEu3Ge3 octahedra, edges with three equivalent SrGe6 octahedra, and edges with nine GeEu3Ge3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. All Ge–Ge bond lengths are 2.61 Å. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms. All Ge–Ge bond lengths are 2.61 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Sr and three equivalent Ge atoms.

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 equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.01–2.37 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 three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.00–2.25 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 three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.19 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 7–13°. There are a spread of Li–O bond distances ranging from 2.07–2.14 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 3–11°. There are a spread of Mn–O bond distances ranging from 1.82–2.10 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 1–8°. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. 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 2–14°. There are a spread of Co–O bond distances ranging from 1.79–2.39 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 6–13°. There are a spread of Co–O bond distances ranging from 1.98–2.18 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 2–13°. There are a spread of Co–O bond distances ranging from 2.03–2.17 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 4–6°. There are a spread of Co–O bond distances ranging from 1.99–2.07 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 OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second 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 OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 4–13°. In the third 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 OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the fourth 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 OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the fifth 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 0–9°. 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 OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth 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 OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 4–16°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the twelfth 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 OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the thirteenth 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 OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn2+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 2–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4V5B18 by Materials Project

Lu4V5B18 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.66 Å. In the second Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.71 Å. In the third Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.71 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.66 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.61–2.72 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.61–2.72 Å. In the seventh Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the eighth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the ninth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.71 Å. In the tenth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the eleventh Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.71 Å. In the twelfth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.72 Å. In the thirteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.50 Å. In the fourteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form LuB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.51 Å. In the fifteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form LuB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.46–2.51 Å. In the sixteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.50 Å. There are twenty inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.30 Å. In the second V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.29 Å. In the third V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.29 Å. In the fourth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.30 Å. In the fifth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.29 Å. In the sixth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.29 Å. In the seventh V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.30 Å. In the eighth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the ninth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the tenth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the eleventh V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.28 Å. In the twelfth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.28 Å. In the thirteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form VB12 cuboctahedra that share edges with two equivalent LuB12 cuboctahedra, a faceface with one LuB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.41–2.44 Å. In the fourteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form VB12 cuboctahedra that share edges with two equivalent LuB12 cuboctahedra, a faceface with one LuB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are two shorter (2.41 Å) and ten longer (2.43 Å) V–B bond lengths. In the fifteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the sixteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.45 Å. In the seventeenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the eighteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the nineteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.44 Å. In the twentieth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.44 Å. There are seventy-two inequivalent B+1.33- sites. In the first B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.76 Å. In the third B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the fourth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the fifth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the sixth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the seventh B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to six Lu3+ and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.80–1.97 Å. In the eighth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.72–1.87 Å. In the ninth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.72–1.88 Å. In the tenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to six Lu3+ and three B+1.33- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the eleventh B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is one shorter (1.72 Å) and one longer (1.88 Å) B–B bond length. In the twelfth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is one shorter (1.71 Å) and one longer (1.88 Å) B–B bond length. In the thirteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the fourteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the fifteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is two shorter (1.78 Å) and one longer (1.84 Å) B–B bond length. In the sixteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the seventeenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the eighteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the nineteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twentieth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-first B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-second B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-third B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.70 Å) and two longer (1.79 Å) B–B bond length. In the twenty-fourth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.79 Å. In the twenty-fifth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+,

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 three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.09–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three 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 3–8°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, 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 2.11–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the seventh 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 3–11°. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.01–2.29 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.83–2.07 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.74–2.24 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 6–10°. There are a spread of Co–O bond distances ranging from 1.92–2.12 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.96–2.12 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.88–2.20 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form distorted OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth 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 2–9°. 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 0–8°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles are 1°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ga4Ni9 by Materials Project

Mn3Ni9Ga4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to eight Ni and four Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn2Ni10 cuboctahedra, edges with four equivalent MnGa4Ni8 cuboctahedra, edges with twenty NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six GaMn4Ni8 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. All Mn–Ni bond lengths are 2.53 Å. All Mn–Ga bond lengths are 2.65 Å. In the second Mn site, Mn is bonded to eight Ni and four equivalent Ga atoms to form MnGa4Ni8 cuboctahedra that share corners with four equivalent MnGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with six GaMn4Ni8 cuboctahedra, and faces with twelve NiMn3Ga4Ni5 cuboctahedra. All Mn–Ni bond lengths are 2.51 Å. All Mn–Ga bond lengths are 2.65 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three Mn, five Ni, and four Ga atoms to form distorted NiMn3Ga4Ni5 cuboctahedra that share corners with twelve equivalent NiMn3Ga4Ni5 cuboctahedra, edges with six MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with ten NiMn3Ga4Ni5 cuboctahedra, faces with three MnGa4Ni8 cuboctahedra, faces with four GaMn4Ni8 cuboctahedra, and faces with eleven NiMn3Ga4Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.67 Å. There are a spread of Ni–Ga bond distances ranging from 2.51–2.54 Å. In the second Ni site, Ni is bonded to three Mn, five Ni, and four Ga atoms to form distorted NiMn3Ga4Ni5 cuboctahedra that share corners with twelve equivalent NiMn3Ga4Ni5 cuboctahedra, edges with six MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with ten NiMn3Ga4Ni5 cuboctahedra, faces with three MnGa4Ni8 cuboctahedra, faces with four GaMn4Ni8 cuboctahedra, and faces with eleven NiMn3Ga4Ni5 cuboctahedra. The Ni–Ni bond length is 2.53 Å. There are a spread of Ni–Ga bond distances ranging from 2.51–2.54 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Ga atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent NiGa4Ni8 cuboctahedra, corners with eight equivalent GaMn4Ni8 cuboctahedra, edges with eight equivalent MnGa4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with six GaMn2Ni10 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. All Ni–Ga bond lengths are 2.65 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Mn and eight Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent NiGa4Ni8 cuboctahedra, edges with eight equivalent GaMn2Ni10 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, faces with six MnGa4Ni8 cuboctahedra, and faces with eight NiMn3Ga4Ni5 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Mn and ten Ni atoms to form GaMn2Ni10 cuboctahedra that share corners with four equivalent GaMn2Ni10 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight GaMn4Ni8 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn2Ni10 cuboctahedra, and faces with ten NiMn3Ga4Ni5 cuboctahedra. In the third Ga site, Ga is bonded to four equivalent Mn and eight Ni atoms to form GaMn4Ni8 cuboctahedra that share corners with four equivalent GaMn4Ni8 cuboctahedra, corners with eight equivalent MnGa4Ni8 cuboctahedra, edges with eight equivalent GaMn2Ni10 cuboctahedra, edges with sixteen NiMn3Ga4Ni5 cuboctahedra, faces with four equivalent MnGa4Ni8 cuboctahedra, faces with four equivalent GaMn4Ni8 cuboctahedra, and faces with ten NiMn3Ga4Ni5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al12FeSi4(BO9)4 by Materials Project

Mg3FeAl12Si4(BO9)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 1.97–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 1.97–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 1.97–2.20 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, corners with three SiO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, corners with two AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, an edgeedge with one MgO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, corners with two AlO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two MgO5 trigonal bipyramids. There is two shorter (1.91 Å) and four longer (1.93 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Al–O bond distances ranging from 1.81–1.94 Å. In the fifth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.82–1.95 Å. In the sixth Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, a cornercorner with one SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are a spread of Al–O bond distances ranging from 1.82–1.94 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, corners with two MgO5 trigonal bipyramids, edges with two equivalent AlO6 octahedra, and edges with two AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.90–2.00 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, edges with two equivalent AlO6 octahedra, and edges with two AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, a cornercorner with one AlO5 trigonal bipyramid, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and corners with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and corners with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one AlO5 trigonal bipyramid, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form corner-sharing OAl3Fe trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+ and three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Al3+, and one Si4+ atom.

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 six CoO6 octahedra, edges with two CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–O bond distances ranging from 2.00–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with 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 4–7°. There are a spread of Li–O bond distances ranging from 2.11–2.26 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.15–2.40 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.08–2.48 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, 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 3–6°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.78–1.95 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 3–6°. There are a spread of Co–O bond distances ranging from 2.02–2.09 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.99–2.12 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Co–O bond distances ranging from 1.93–2.21 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.99–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second 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 1–2°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. 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 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form distorted OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. 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 0–3°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form distorted OLi5Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Fe2S11 by Materials Project

Yb6Fe2S11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.74–3.34 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to seven S2- atoms to form distorted YbS7 pentagonal bipyramids that share corners with four YbS6 octahedra, corners with four equivalent FeS6 octahedra, an edgeedge with one FeS6 octahedra, edges with three equivalent YbS6 octahedra, edges with two equivalent YbS7 pentagonal bipyramids, and faces with two equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–84°. There are a spread of Yb–S bond distances ranging from 2.74–3.08 Å. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with two equivalent FeS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and edges with six equivalent YbS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.71 Å) and two longer (2.82 Å) Yb–S bond lengths. In the fourth Yb+2.67+ site, Yb+2.67+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one YbS6 octahedra, corners with two equivalent FeS6 octahedra, corners with two equivalent YbS7 pentagonal bipyramids, edges with two equivalent YbS6 octahedra, and edges with three equivalent FeS6 octahedra. The corner-sharing octahedra tilt angles range from 12–46°. There are a spread of Yb–S bond distances ranging from 2.63–2.82 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three YbS6 octahedra, corners with four equivalent YbS7 pentagonal bipyramids, edges with two equivalent FeS6 octahedra, edges with three equivalent YbS6 octahedra, and an edgeedge with one YbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 12–52°. There are a spread of Fe–S bond distances ranging from 2.26–2.37 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Yb+2.67+ and two equivalent Fe3+ atoms to form distorted SYb3Fe2 square pyramids that share a cornercorner with one SYb4 tetrahedra, corners with four equivalent SYb5 trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, and edges with three SYb4Fe trigonal bipyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Yb+2.67+ and two equivalent Fe3+ atoms. In the third S2- site, S2- is bonded to four Yb+2.67+ atoms to form distorted SYb4 tetrahedra that share corners with two equivalent SYb3Fe2 square pyramids, corners with two equivalent SYb4 tetrahedra, corners with eight equivalent SYb4Fe trigonal bipyramids, and edges with two equivalent SYb4Fe trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Yb+2.67+ and one Fe3+ atom to form distorted SYb4Fe trigonal bipyramids that share corners with four equivalent SYb4 tetrahedra, corners with two equivalent SYb4Fe trigonal bipyramids, edges with two equivalent SYb3Fe2 square pyramids, an edgeedge with one SYb4 tetrahedra, and edges with three equivalent SYb4Fe trigonal bipyramids. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Yb+2.67+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded to five Yb+2.67+ atoms to form distorted SYb5 trigonal bipyramids that share corners with four equivalent SYb3Fe2 square pyramids, corners with two equivalent SYb5 trigonal bipyramids, an edgeedge with one SYb3Fe2 square pyramid, and edges with five equivalent SYb5 trigonal bipyramids.

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 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 4–7°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, 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 Li–O bond distances ranging from 2.12–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with 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 5–10°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent 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 2.07–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two 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 7–10°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent 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 4–7°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent 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 3–11°. There are a spread of Li–O bond distances ranging from 2.04–2.33 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four 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 2.02–2.25 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.94–2.25 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 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 4–8°. There are a spread of Co–O bond distances ranging from 1.91–2.24 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 3–10°. There are a spread of Co–O bond distances ranging from 1.89–2.22 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.74–2.28 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.93–2.13 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Co–O bond distances ranging from 1.74–2.25 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six 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 Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with four MnO6 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 2.10–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.11–2.22 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 four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.14–2.38 Å. 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, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with 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 4–7°. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 1.99–2.28 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 four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.97–2.19 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Mn–O bond distances ranging from 1.98–2.20 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.98–2.11 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.94–2.18 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Co–O bond distances ranging from 1.98–2.12 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 2.00–2.10 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth 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 0–10°. In the fifth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. 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 0–3°. 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 1–2°. In the eleventh O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of distorted edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

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 a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.06–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.08–2.23 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 three equivalent MnO6 octahedra, edges with three equivalent 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 2.10–2.16 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.02–2.46 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mn–O bond distances ranging from 1.83–2.07 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 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 3–6°. There are a spread of Co–O bond distances ranging from 1.95–2.13 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.96–2.11 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.91–2.19 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, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 1.95–2.12 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.74–2.20 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 0–3°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the eighth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourteenth 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 1–10°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the sixteenth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form a mixture of distorted corner and edge-sharing OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6(BiSe2)13 by Materials Project

Ba6(BiSe2)13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.58 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.52 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.59 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.60 Å. There are thirteen inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted 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 2.61–3.47 Å. In the second Bi+3.08+ site, Bi+3.08+ 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 4–10°. There are a spread of Bi–Se bond distances ranging from 2.93–3.04 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–Se bond distances ranging from 2.76–3.25 Å. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Se bond distances ranging from 2.81–3.22 Å. In the fifth Bi+3.08+ site, Bi+3.08+ 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 a spread of Bi–Se bond distances ranging from 2.90–3.11 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.90–3.09 Å. In the seventh Bi+3.08+ site, Bi+3.08+ 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 2.84–3.11 Å. In the eighth Bi+3.08+ site, Bi+3.08+ 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 2.81–3.13 Å. In the ninth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted 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 2.75–3.48 Å. In the tenth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted 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 2.76–3.47 Å. In the eleventh Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.65–3.54 Å. In the twelfth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.85–3.18 Å. In the thirteenth Bi+3.08+ site, Bi+3.08+ 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 2–57°. There are three shorter (2.95 Å) and three longer (3.00 Å) Bi–Se bond lengths. There are twenty-six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBi6 octahedra, corners with five SeBa2Bi3 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with four SeBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 8–44°. In the second Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share a cornercorner with one SeBaBi5 octahedra, corners with seven SeBi5 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with three SeBi5 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the third Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share corners with three SeBa4Bi square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with four SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share a cornercorner with one SeBa4Bi square pyramid, corners with five SeBa2Bi3 trigonal bipyramids, edges with four SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with four SeBa2Bi3 square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with six SeBa2Bi3 square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with five SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the seventh Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with three SeBa2Bi3 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–42°. In the eighth Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, a cornercorner with one SeBa2Bi3 square pyramid, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–46°. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Bi+3.08+ atom. In the tenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with three SeBaBi5 octahedra, corners with six SeBa2Bi3 square pyramids, edges with two equivalent SeBi6 octahedra, edges with five SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–43°. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi+3.08+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Bi+3.08+ atom. In the fourteenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form SeBa2Bi3 square pyramids that share corners with five SeBi5 square pyramids, corners with four SeBa2Bi3 trigonal bipyramids, edges with four SeBi6 octahedra, edges with four SeBa2Bi3 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. In the fifteenth Se2- site, Se2- is bonded to six Bi+3.08+ atoms to form SeBi6 octahedra that share corners with two equivalent SeBaBi5 octahedra, corners with two equivalent SeBa2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with six SeBa2Bi3 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the sixteenth Se2- site, Se2- is bonded to five Bi+3.08+ atoms to form SeBi5 square pyramids that share corners with two equivalent SeBaBi5 octahedra, a cornercorner with one SeBa2Bi3 square pyramid, corners with two equivalent SeBa2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. In the seventeenth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form distorted SeBaBi5 octahedra that share corners with two equivalent SeBi6 octahedra, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBi6 octahedra, edges with six SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the eighteenth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share corners with three SeBi5 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with four SeBi6 octahedra, edges with three SeBi5 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the nineteenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the twentieth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with four SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the twenty-first Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa4Bi square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the twenty-second Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share corners with four SeBa2Bi3 square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Bi+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNbW2O9 by Materials Project

KNbW2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.23–3.51 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with two equivalent NbO6 octahedra, edges with ten WO6 octahedra, and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.27–3.49 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.06–3.29 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–36°. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra, corners with three WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–39°. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three NbO6 octahedra and corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Nb–O bond distances ranging from 1.83–2.13 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three NbO6 octahedra, corners with three WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two NbO6 octahedra, corners with four WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–36°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two NbO6 octahedra, corners with four WO6 octahedra, and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–34°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of W–O bond distances ranging from 1.84–2.11 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Nb5+, and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W6+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one Nb5+, and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Al2CrSbO8 by Materials Project

Li2CrAl2SbO8 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with seven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, and corners with five AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.78 Å) and three longer (1.97 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three AlO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Li–O bond distances ranging from 1.81–1.97 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.06 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six AlO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Al3+ atom to form distorted corner-sharing OLiAlCr2 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Al3+ atoms to form OLiAl3 tetrahedra that share corners with seven OLiAl3 tetrahedra and corners with two equivalent OLiAl2Sb trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Al3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Al3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded to one Li1+ and three Al3+ atoms to form distorted OLiAl3 tetrahedra that share corners with three equivalent OLiAl3 tetrahedra, corners with two equivalent OLiAlCrSb trigonal pyramids, edges with two equivalent OLiAl2Sb tetrahedra, and an edgeedge with one OLiAl2Sb trigonal pyramid. In the ninth O2- site, O2- is bonded to one Li1+, one Cr3+, one Al3+, and one Sb5+ atom to form distorted OLiAlCrSb trigonal pyramids that share corners with three OLiAl3 tetrahedra, a cornercorner with one OLiAlCrSb trigonal pyramid, and an edgeedge with one OLiAlCrSb trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr3+, and one Sb5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, two Al3+, and one Sb5+ atom to form distorted OLiAl2Sb tetrahedra that share corners with three OLiAl2Sb tetrahedra, a cornercorner with one OLiAl2Sb trigonal pyramid, edges with two OLiAl3 tetrahedra, and an edgeedge with one OLiAl2Sb trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Al3+, and one Sb5+ atom to form distorted OLiAl2Sb trigonal pyramids that share corners with four OLiAl2Sb tetrahedra and edges with three OLiAl3 tetrahedra.

36 MATERIALS SCIENCE↗