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DOE OSTI2020

Materials Data on Ba10Pr2Y3(Cu3O7)5 by Materials Project

Ba10Pr2Y3(Cu3O7)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.00 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.50 Å) Pr–O bond lengths. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.44 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.44 Å) Y–O bond lengths. There are eight inequivalent Cu+2.20+ sites. In the first Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.29 Å. In the second Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.28 Å. In the third Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.28 Å. In the fourth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.21 Å. In the fifth Cu+2.20+ site, Cu+2.20+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.22 Å. In the sixth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. In the seventh Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. In the eighth Cu+2.20+ site, Cu+2.20+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.97 Å) Cu–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Cu+2.20+ atoms. In the twelfth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the thirteenth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.20+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.20+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4CoO12 by Materials Project

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.17–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.15–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.00–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.03–2.49 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.31 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.94–2.29 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the tenth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are three shorter (1.96 Å) and three longer (2.39 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are three shorter (2.00 Å) and three longer (2.35 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Li–O bond lengths are 2.17 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 six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (2.16 Å) and three longer (2.17 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are three shorter (2.12 Å) and three longer (2.21 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.15 Å) and three longer (2.16 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are three shorter (2.12 Å) and three longer (2.13 Å) Li–O bond lengths. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.04 Å) and three longer (2.06 Å) Mn–O bond lengths. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are three shorter (1.99 Å) and three longer (2.05 Å) Mn–O bond lengths. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There is three shorter (1.97 Å) and three longer (2.02 Å) Co–O bond length. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Co–O bond lengths are 2.04 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are three shorter (2.03 Å) and three longer (2.05 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 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, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.00–2.37 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 three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.05–2.38 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 six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.99–2.14 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Co–O bond distances ranging from 1.93–2.19 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 2.02–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the third O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of 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 equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2(AlGa)3 by Materials Project

Nb2(GaAl)3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nb is bonded to six Ga and six Al atoms to form NbAl6Ga6 cuboctahedra that share corners with four equivalent NbAl6Ga6 cuboctahedra, corners with eight equivalent AlNb4Al2Ga6 cuboctahedra, edges with four equivalent AlNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with twelve GaNb4Al4Ga4 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra. All Nb–Ga bond lengths are 2.90 Å. There are four shorter (2.71 Å) and two longer (2.90 Å) Nb–Al bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with twelve GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with sixteen AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with four equivalent AlNb4Al2Ga6 cuboctahedra, and faces with ten GaNb4Al4Ga4 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å. All Ga–Al bond lengths are 2.91 Å. In the second Ga site, Ga is bonded to four equivalent Nb and eight Al atoms to form GaNb4Al8 cuboctahedra that share corners with twelve GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra. There are four shorter (2.71 Å) and four longer (2.89 Å) Ga–Al bond lengths. In the third Ga site, Ga is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form GaNb4Al4Ga4 cuboctahedra that share corners with four equivalent GaNb4Al4Ga4 cuboctahedra, corners with eight equivalent AlNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al8 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six AlNb4Al2Ga6 cuboctahedra, and faces with eight GaNb4Al4Ga4 cuboctahedra. All Ga–Al bond lengths are 2.91 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb, six Ga, and two equivalent Al atoms to form AlNb4Al2Ga6 cuboctahedra that share corners with four equivalent AlNb4Al2Ga6 cuboctahedra, corners with eight equivalent NbAl6Ga6 cuboctahedra, edges with twelve GaNb4Al4Ga4 cuboctahedra, edges with twelve AlNb4Al2Ga6 cuboctahedra, faces with six equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al4Ga4 cuboctahedra, and faces with six AlNb4Al2Ga6 cuboctahedra. Both Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Nb, four equivalent Ga, and four equivalent Al atoms to form distorted AlNb4Al4Ga4 cuboctahedra that share corners with four equivalent AlNb4Al4Ga4 cuboctahedra, corners with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent NbAl6Ga6 cuboctahedra, edges with eight equivalent GaNb4Al4Ga4 cuboctahedra, edges with eight equivalent AlNb4Al2Ga6 cuboctahedra, faces with four equivalent NbAl6Ga6 cuboctahedra, faces with six GaNb4Al8 cuboctahedra, and faces with eight AlNb4Al2Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaMn2O6 by Materials Project

BaLaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.81 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are ten shorter (2.80 Å) and two longer (2.81 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. Both O–Mn bond lengths are 1.98 Å. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3In5S12 by Materials Project

Tb3In5S12 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.78–3.05 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.84–2.99 Å. In the third Tb3+ site, Tb3+ is bonded to seven S2- atoms to form distorted TbS7 pentagonal bipyramids that share corners with three InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Tb–S bond distances ranging from 2.73–2.85 Å. There are five inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with three equivalent InS4 tetrahedra, and edges with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–S bond distances ranging from 2.55–2.87 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, a cornercorner with one TbS7 pentagonal bipyramid, edges with four equivalent InS6 octahedra, and edges with two equivalent TbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of In–S bond distances ranging from 2.56–2.75 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with two equivalent InS6 octahedra, corners with two equivalent InS4 tetrahedra, and edges with four InS6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of In–S bond distances ranging from 2.58–2.77 Å. In the fourth In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent InS6 octahedra, corners with two equivalent TbS7 pentagonal bipyramids, and edges with four InS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of In–S bond distances ranging from 2.57–2.76 Å. In the fifth In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with five InS6 octahedra and corners with two equivalent InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–74°. There are a spread of In–S bond distances ranging from 2.49–2.51 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Tb3+ and two equivalent In3+ atoms to form distorted STb2In2 trigonal pyramids that share corners with three STb3In2 square pyramids, corners with two equivalent STb2In2 tetrahedra, corners with seven STb2In2 trigonal pyramids, edges with three STb2In3 square pyramids, and edges with two equivalent STb5 trigonal bipyramids. In the second S2- site, S2- is bonded to four In3+ atoms to form distorted SIn4 trigonal pyramids that share corners with seven STb3In2 square pyramids, corners with seven STb2In2 trigonal pyramids, an edgeedge with one STb3In2 square pyramid, and edges with two equivalent SIn4 trigonal pyramids. In the third S2- site, S2- is bonded to three equivalent Tb3+ and one In3+ atom to form distorted STb3In trigonal pyramids that share a cornercorner with one STb3In2 square pyramid, corners with four equivalent STb5 trigonal bipyramids, corners with eight STb2In2 trigonal pyramids, edges with two equivalent STb3In2 square pyramids, an edgeedge with one STb5 trigonal bipyramid, and edges with two equivalent STb3In trigonal pyramids. In the fourth S2- site, S2- is bonded to one Tb3+ and three In3+ atoms to form distorted STbIn3 trigonal pyramids that share corners with four STb3In2 square pyramids, a cornercorner with one STb2In2 tetrahedra, a cornercorner with one STb5 trigonal bipyramid, corners with two equivalent STbIn3 trigonal pyramids, and edges with three STb2In3 square pyramids. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ atoms. In the sixth S2- site, S2- is bonded to two equivalent Tb3+ and two In3+ atoms to form distorted STb2In2 tetrahedra that share corners with two equivalent STb2In3 square pyramids, corners with two equivalent STb2In2 tetrahedra, corners with two equivalent STb5 trigonal bipyramids, corners with three STb2In2 trigonal pyramids, an edgeedge with one STb2In3 square pyramid, and an edgeedge with one STb5 trigonal bipyramid. In the seventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the eighth S2- site, S2- is bonded to three Tb3+ and two equivalent In3+ atoms to form distorted STb3In2 square pyramids that share corners with two equivalent STb2In3 square pyramids, corners with eight STb2In2 trigonal pyramids, edges with three STb3In2 square pyramids, edges with two equivalent STb5 trigonal bipyramids, and edges with three SIn4 trigonal pyramids. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent In3+ atoms. In the tenth S2- site, S2- is bonded to five Tb3+ atoms to form distorted STb5 trigonal bipyramids that share corners with four STb2In3 square pyramids, corners with two equivalent STb2In2 tetrahedra, corners with five STb3In trigonal pyramids, edges with three STb3In2 square pyramids, an edgeedge with one STb2In2 tetrahedra, edges with two equivalent STb5 trigonal bipyramids, and edges with three STb2In2 trigonal pyramids. In the eleventh S2- site, S2- is bonded to two equivalent Tb3+ and three In3+ atoms to form distorted STb2In3 square pyramids that share corners with two equivalent STb2In2 tetrahedra, corners with two equivalent STb5 trigonal bipyramids, corners with three SIn4 trigonal pyramids, edges with four STb2In3 square pyramids, an edgeedge with one STb2In2 tetrahedra, an edgeedge with one STb5 trigonal bipyramid, and edges with three STb2In2 trigonal pyramids. In the twelfth S2- site, S2- is bonded to two equivalent Tb3+ and three In3+ atoms to form distorted STb2In3 square pyramids that share corners with two equivalent STb3In2 square pyramids, corners with two equivalent STb5 trigonal bipyramids, corners with four STb2In2 trigonal pyramids, edges with five STb3In2 square pyramids, and edges with three STb2In2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sm2As2Se9 by Materials Project

K2Sm2As2Se9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.64 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.54 Å. In the third K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share corners with four equivalent SmSe8 hexagonal bipyramids, corners with two equivalent AsSe5 square pyramids, edges with two equivalent SmSe8 hexagonal bipyramids, and edges with two equivalent KSe6 octahedra. There are a spread of K–Se bond distances ranging from 3.28–3.41 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to eight Se2- atoms to form distorted SmSe8 hexagonal bipyramids that share corners with two equivalent KSe6 octahedra, a cornercorner with one AsSe5 square pyramid, an edgeedge with one KSe6 octahedra, and faces with two equivalent SmSe8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–20°. There are a spread of Sm–Se bond distances ranging from 2.97–3.10 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.12 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.43–3.01 Å. In the second As5+ site, As5+ is bonded in a 6-coordinate geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.48–3.09 Å. In the third As5+ site, As5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.45 Å) and two longer (2.46 Å) As–Se bond lengths. In the fourth As5+ site, As5+ is bonded to five Se2- atoms to form distorted AsSe5 square pyramids that share corners with two equivalent SmSe8 hexagonal bipyramids and corners with two equivalent KSe6 octahedra. The corner-sharing octahedral tilt angles are 91°. There are a spread of As–Se bond distances ranging from 2.46–3.07 Å. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and one Se2- atom. The Se–Se bond length is 2.41 Å. In the second Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Sm3+, one As5+, and one Se2- atom to form a mixture of distorted corner and edge-sharing SeK2Sm2AsSe octahedra. The Se–Se bond length is 2.43 Å. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Sm3+ and one As5+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and two Se2- atoms. There are one shorter (2.44 Å) and one longer (3.05 Å) Se–Se bond lengths. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two K1+ and two As5+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent Sm3+, one As5+, and one Se2- atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and two Se2- atoms. The Se–Se bond length is 2.41 Å. In the eighth Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Sm3+, and one As5+ atom to form distorted SeK2Sm2As trigonal bipyramids that share a cornercorner with one SeK2Sm2AsSe octahedra, corners with two equivalent SeK2Sm2As trigonal bipyramids, and edges with three equivalent SeK2Sm2As square pyramids. The corner-sharing octahedral tilt angles are 9°. In the ninth Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Sm3+, and one As5+ atom to form distorted SeK2Sm2As trigonal bipyramids that share edges with two equivalent SeK2Sm2AsSe octahedra and edges with two equivalent SeK2Sm2As square pyramids. In the tenth Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Sm3+, and one As5+ atom to form distorted SeK2Sm2As square pyramids that share corners with four equivalent SeK2Sm2AsSe octahedra and edges with two equivalent SeK2Sm2As trigonal bipyramids. The corner-sharing octahedra tilt angles range from 23–27°. In the eleventh Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Sm3+, and one As5+ atom to form a mixture of corner and edge-sharing SeK2Sm2As square pyramids. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm3+ and two As5+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and one Se2- atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and one Se2- atom. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3(BO5)2 by Materials Project

Li3V3(BO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Li–O bond distances ranging from 1.94–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Li–O bond distances ranging from 1.94–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–32°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–O bond distances ranging from 1.69–2.15 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–58°. There are a spread of V–O bond distances ranging from 1.85–2.05 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of V–O bond distances ranging from 1.74–2.09 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–55°. There are a spread of V–O bond distances ranging from 1.99–2.20 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–65°. There are a spread of V–O bond distances ranging from 1.77–2.16 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 are a spread of B–O bond distances ranging from 1.33–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.48 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V+3.67+ atom. In the second O2- site, O2- is bonded to three Li1+ and two equivalent V+3.67+ atoms to form OLi3V2 square pyramids that share corners with three OLi2V2 tetrahedra, corners with two equivalent OLi2V3 trigonal bipyramids, edges with two equivalent OLi3V2 square pyramids, an edgeedge with one OLiV3 tetrahedra, and an edgeedge with one OLi2V3 trigonal bipyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one V+3.67+ atom. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted OLiV3 tetrahedra that share corners with three OLi3V2 square pyramids, corners with two equivalent OLiV3 tetrahedra, and an edgeedge with one OLi3V2 square pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form OLi2V3 square pyramids that share corners with three OLi2V2 tetrahedra, edges with two equivalent OLi2V3 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.67+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three V+3.67+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with two equivalent OLi3V2 square pyramids, an edgeedge with one OLi3V2 square pyramid, and edges with two equivalent OLi2V3 trigonal bipyramids. In the twentieth O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLi3V2 square pyramids, corners with two equivalent OLi2V2 tetrahedra, and an edgeedge with one OLi2V3 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3(BO5)2 by Materials Project

Li3V3(BO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 2.11–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Li–O bond distances ranging from 2.03–2.32 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.98–2.19 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of V–O bond distances ranging from 1.81–2.09 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of V–O bond distances ranging from 1.79–2.17 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of V–O bond distances ranging from 1.91–2.13 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of V–O bond distances ranging from 1.67–2.13 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–63°. There are a spread of V–O bond distances ranging from 1.80–2.13 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 are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.48 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.48 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.48 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with three OLi3V2 square pyramids, a cornercorner with one OLi2V2 tetrahedra, corners with two equivalent OLi2V2 trigonal pyramids, and an edgeedge with one OLi2V3 square pyramid. In the second O2- site, O2- is bonded to one Li1+ and four V+3.67+ atoms to form OLiV4 square pyramids that share corners with two equivalent OLi3V2 square pyramids, a cornercorner with one OLi2V2 tetrahedra, corners with two equivalent OLiV3 trigonal pyramids, edges with three OLi3V2 square pyramids, and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.67+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two equivalent OLi2V2 trigonal pyramids, edges with three OLi2V3 square pyramids, and edges with three OLi2V2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted OLiV3 trigonal pyramids that share corners with three OLiV4 square pyramids, corners with two equivalent OLiV3 trigonal pyramids, and an edgeedge with one OLiV4 square pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V+3.67+ atom. In the twelfth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two equivalent OLi2V2 tetrahedra, corners with three OLiV3 trigonal pyramids, edges with three OLi2V3 square pyramids, and an edgeedge with one OLi2V2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent V+3.67+, and one B3+ atom to form distorted OLiV2B trigonal pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two equivalent OLiV2B trigonal pyramids, and edges with two equivalent OLi2V3 square pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three V+3.67+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded to three Li1+ and two equivalent V+3.67+ atoms to form distorted OLi3V2 square pyramids that share corners with two equivalent OLiV4 square pyramids, a cornercorner with one OLi2V2 trigonal pyramid, and edges with three OLi3V2 square pyramids. In the twentieth O2- site, O2- is bonded to two Li1+ and two equivalent V+3.67+ atoms to form distorted OLi2V2 tetrahedra that share corners with three OLiV4 square pyramids, corners with two equivalent OLi2V2 tetrahedra, a cornercorner with one OLi2V2 trigonal pyramid, and an edgeedge with one OLi2V3 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn2Ni3O16 by Materials Project

Li4Ti3Mn2Ni3O16 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 three equivalent MnO6 octahedra, corners with four TiO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There is three shorter (1.95 Å) and one longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Li–O bond distances ranging from 1.79–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–67°. There are a spread of Li–O bond distances ranging from 1.79–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four NiO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is five shorter (1.97 Å) and one longer (1.99 Å) Ti–O bond length. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one TiO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four equivalent TiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.97–2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn5+, and one Ni2+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Mn5+ atom to form distorted OLiTi2Mn trigonal pyramids that share corners with two equivalent OLiTi2Ni tetrahedra and a cornercorner with one OLiTiNi2 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Ni2+ atom to form distorted corner-sharing OLiTi2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Ni2+ atoms to form OLiTiNi2 tetrahedra that share corners with two equivalent OLiMnNi2 tetrahedra and corners with three equivalent OLiTiNi2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn5+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Mn5+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn5+, and two equivalent Ni2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn5+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Ni2+ atoms to form distorted OLiTiNi2 trigonal pyramids that share corners with three equivalent OLiTiNi2 tetrahedra, a cornercorner with one OLiTi2Mn trigonal pyramid, and an edgeedge with one OLiMnNi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Mn5+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Mn5+, and two equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing OLiMnNi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cu3Ni3(WO8)2 by Materials Project

Li4Ni3Cu3(WO8)2 is Hausmannite-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 three equivalent WO6 octahedra, corners with four CuO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–65°. There are a spread of Li–O bond distances ranging from 1.85–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Li–O bond distances ranging from 1.88–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four NiO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of W–O bond distances ranging from 1.87–2.31 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of W–O bond distances ranging from 1.85–2.16 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ni–O bond distances ranging from 2.02–2.08 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Ni–O bond distances ranging from 1.95–2.13 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cu–O bond distances ranging from 1.86–2.48 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Cu–O bond distances ranging from 1.86–2.19 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, one Ni+3.33+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Ni+3.33+, and two equivalent Cu2+ atoms to form distorted OLiCu2Ni tetrahedra that share corners with three equivalent OLiCu2Ni tetrahedra and corners with two equivalent OLiCuNiW trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Ni+3.33+, and two equivalent Cu2+ atoms to form corner-sharing OLiCu2Ni tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni+3.33+, and one Cu2+ atom to form OLiCuNi2 tetrahedra that share corners with three equivalent OLiCuNi2 tetrahedra and corners with four equivalent OLiCuNiW trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, one Ni+3.33+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Cu2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Ni+3.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one W6+, one Ni+3.33+, and one Cu2+ atom to form distorted OLiCuNiW trigonal pyramids that share corners with three OLiCu2Ni tetrahedra, a cornercorner with one OLiCuNiW trigonal pyramid, an edgeedge with one OLiCuNi2 tetrahedra, and an edgeedge with one OLiCuNiW trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni+3.33+, and one Cu2+ atom to form distorted OLiCuNi2 tetrahedra that share corners with three equivalent OLiCuNi2 tetrahedra and edges with two equivalent OLiCuNiW trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, one Ni+3.33+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Ni+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Co2Sn3O16 by Materials Project

Li4Fe3Co2Sn3O16 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 three equivalent CoO6 octahedra, corners with four SnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–68°. There are a spread of Li–O bond distances ranging from 1.79–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.78–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra, corners with four FeO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.99–2.16 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Co–O bond distances ranging from 1.92–2.13 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.05–2.12 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.04–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.50+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+3.50+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Sn4+ atoms to form distorted OLiFeSn2 trigonal pyramids that share corners with three equivalent OLiFeSn2 tetrahedra and edges with two equivalent OLiFeCoSn tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Sn4+ atoms to form distorted OLiFeSn2 tetrahedra that share corners with four equivalent OLiFeCoSn tetrahedra and corners with three equivalent OLiFeSn2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two equivalent Fe3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded to one Li1+, one Fe3+, one Co+3.50+, and one Sn4+ atom to form distorted OLiFeCoSn tetrahedra that share corners with three OLiFeSn2 tetrahedra, an edgeedge with one OLiFeCoSn tetrahedra, and an edgeedge with one OLiFeSn2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+3.50+, and two equivalent Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Co+3.50+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.50+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Co+3.50+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Co+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(VSn)7 by Materials Project

Li22(VSn)7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li sites. In the first Li site, Li is bonded to four Li and four Sn atoms to form distorted LiLi4Sn4 tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.91 Å) Li–Li bond lengths. There are three shorter (2.82 Å) and one longer (2.87 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.84 Å) and three longer (2.89 Å) Li–Li bond lengths. The Li–V bond length is 3.02 Å. All Li–Sn bond lengths are 2.81 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. In the sixth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.82 Å. In the eighth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the ninth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.98 Å. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–V bond lengths. In the tenth Li site, Li is bonded to one Li, four V, and three equivalent Sn atoms to form distorted LiLiV4Sn3 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLiV4Sn3 tetrahedra, and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 3.01 Å. There are three shorter (2.88 Å) and one longer (2.90 Å) Li–V bond lengths. All Li–Sn bond lengths are 3.23 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to one Li, one V, and three equivalent Sn atoms. The Li–Li bond length is 2.85 Å. The Li–V bond length is 2.97 Å. All Li–Sn bond lengths are 2.91 Å. In the twelfth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.99 Å. There are three shorter (2.88 Å) and one longer (2.89 Å) Li–V bond lengths. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six V atoms. There are three shorter (2.80 Å) and three longer (2.84 Å) Li–V bond lengths. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six V and three equivalent Sn atoms. All Li–V bond lengths are 2.81 Å. All Li–Sn bond lengths are 3.30 Å. In the fifteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.32 Å. All Li–Sn bond lengths are 3.29 Å. In the seventeenth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. All Li–Li bond lengths are 2.82 Å. There are three shorter (3.19 Å) and three longer (3.35 Å) Li–Sn bond lengths. In the eighteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the nineteenth Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. There are three shorter (2.81 Å) and one longer (2.89 Å) Li–Sn bond lengths. In the twentieth Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-first Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-second Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLiV4Sn3 tetrahedra. All Li–V bond lengths are 2.87 Å. The Li–Sn bond length is 2.83 Å. There are seven inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.87 Å) V–Sn bond lengths. In the second V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.90 Å) V–Sn bond lengths. In the third V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.78 Å) and three longer (2.87 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.89 Å) V–Sn bond lengths. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the sixth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the seventh V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.85 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Li and four V atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to nine Li and five V atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Sb2(TeSe)3 by Materials Project

Bi2Sb2(TeSe)3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Sb2(TeSe)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra, corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are three shorter (2.90 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent SbTe3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, and edges with six equivalent BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.06 Å. All Bi–Se bond lengths are 3.10 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiTe3Se3 octahedra, edges with three equivalent BiTe3Se3 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.06 Å. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sb3+ and three equivalent Se2- atoms to form distorted TeSb3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi3Sb3 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi3Sb3 octahedra, and edges with six equivalent TeSb3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. All Te–Se bond lengths are 3.92 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form SeBi3Sb3 octahedra that share corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent SeBi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing SeBi3Sb3 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Mn3Zn4(SiO6)4 by Materials Project

Mg5Mn3Zn4(SiO6)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.00–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.32 Å. There are three inequivalent Mn+4.67+ sites. In the first Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.79–2.18 Å. In the second Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. In the third Mn+4.67+ site, Mn+4.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with four equivalent MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.78–2.15 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zn–O bond distances ranging from 1.95–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Zn–O bond distances ranging from 1.96–2.02 Å. 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 two equivalent MgO6 octahedra and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–58°. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MnO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Mn+4.67+ atom. In the second O2- site, O2- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two Mn+4.67+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Mg2+ and one Mn+4.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn+4.67+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Mn+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mn+4.67+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+, one Mn+4.67+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+, one Mn+4.67+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Zn2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+4.67+, one Zn2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+4.67+, one Zn2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mn+4.67+, one Zn2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6MnAl11 by Materials Project

Ca6MnAl11 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.21 Å) and six longer (3.32 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, three equivalent Mn, and nine Al atoms. There are one shorter (3.36 Å) and three longer (3.48 Å) Ca–Ca bond lengths. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the third Ca site, Ca is bonded in a 12-coordinate geometry to four Ca, three equivalent Mn, and nine Al atoms. There are one shorter (3.36 Å) and three longer (3.48 Å) Ca–Ca bond lengths. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the fourth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.21 Å) and six longer (3.32 Å) Ca–Al bond lengths. In the fifth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.50 Å. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the sixth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.50 Å. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the seventh Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.38 Å) and three longer (3.48 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.32–3.36 Å. In the eighth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.34 Å) and three longer (3.50 Å) Ca–Ca bond lengths. There are nine shorter (3.29 Å) and three longer (3.37 Å) Ca–Al bond lengths. In the ninth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.33 Å) and three longer (3.50 Å) Ca–Ca bond lengths. There are nine shorter (3.29 Å) and three longer (3.37 Å) Ca–Al bond lengths. In the tenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the eleventh Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the twelfth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. All Ca–Ca bond lengths are 3.48 Å. There are nine shorter (3.32 Å) and three longer (3.36 Å) Ca–Al bond lengths. In the thirteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the fourteenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. The Ca–Ca bond length is 3.37 Å. There are a spread of Ca–Al bond distances ranging from 3.26–3.33 Å. In the fifteenth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. The Ca–Ca bond length is 3.37 Å. There are a spread of Ca–Al bond distances ranging from 3.26–3.33 Å. In the sixteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.36 Å. In the seventeenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.35 Å. In the eighteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.36 Å. In the nineteenth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.26 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twentieth Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, three equivalent Mn, and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ca, three equivalent Mn, and nine Al atoms. All Ca–Mn bond lengths are 3.34 Å. There are three shorter (3.22 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Mn and nine Al atoms. All Ca–Mn bond lengths are 3.35 Å. There are three shorter (3.25 Å) and six longer (3.29 Å) Ca–Al bond lengths. In the twenty-third Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.31–3.35 Å. In the twenty-fourth Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are nine shorter (3.31 Å) and three longer (3.35 Å) Ca–Al bond lengths. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6MnAl5 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.79 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with fifteen AlCa6Al6 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.75 Å) Mn–Al bond lengths. In the third Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with fifteen AlCa6Al6 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.75 Å) Mn–Al bond lengths. In the fourth Mn site, Mn is bonded to six Ca and six Al atoms to form MnCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Mn2Al4 cuboctahedra, edges with six equivalent MnCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. There are three shorter (2.75 Å) and three longer (2.78 Å) Mn–Al bond lengths. There are twenty inequivalent Al sites. In the first Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6Mn2Al4 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the second Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6Al6 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.86 Å. In the third Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the fourth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.79–2.87 Å. In the fifth Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the sixth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, and faces with eighteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.93 Å. In the seventh Al site, Al is bonded to six Ca, two Mn, and four equivalent Al atoms to form AlCa6Mn2Al4 cuboctahedra that share corners with four MnCa6Al6 cuboctahedra, corners with fourteen AlCa6MnAl5 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with six MnCa6Al6 cuboctahedra, and faces with twelve AlCa6MnAl5 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–2.90 Å. In the ninth Al site, Al is bonded to six Ca, one Mn, and five Al atoms to form AlCa6MnAl5 cuboctahedra that share corners with two equivalent MnCa6Al6 cuboctahedra, corners with sixteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, faces with three equivalent MnCa6Al6 cuboctahedra, and faces with fifteen AlCa6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.80–2.91 Å. In the tenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with eighteen AlCa6Al6 cuboctahedra, edges with six AlCa6MnAl5 cuboctahedra, and faces with eighteen AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.87 Å) Al–Al bond lengths. In the eleventh Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the twelfth Al site, Al is bonded to six Ca and six Al atoms to form a mixture of corner, edge, and face-sharing AlCa6Al6 cuboctahedra. There are four shorter (2.85 Å) and two longer (2.86 Å) Al–Al bond lengths. In the thirteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. In the fourteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with three equivalent MnCa6Al6 cuboctahedra, corners with twelve AlCa6Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nineteen AlCa6Al6 cuboctahedra. In the fifteenth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with fifteen AlCa6MnAl5 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, a faceface with one MnCa6Al6 cuboctahedra, and faces with eighteen AlCa6MnAl5 cuboctahedra. In the sixteenth Al site, Al is bonded to six Ca an

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Zr8Ni15As16 by Materials Project

La4Zr8Ni15As16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of La–As bond distances ranging from 3.03–3.12 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are two shorter (3.02 Å) and four longer (3.11 Å) La–As bond lengths. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of La–As bond distances ranging from 3.06–3.47 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are two shorter (3.02 Å) and four longer (3.11 Å) La–As bond lengths. There are eight inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with two equivalent ZrAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, an edgeedge with one ZrAs5 square pyramid, edges with four NiAs4 tetrahedra, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.85 Å. In the second Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with seven NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.82 Å. In the third Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with two equivalent ZrAs5 square pyramids, corners with seven NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.83 Å. In the fourth Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with seven NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.73–2.84 Å. In the fifth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 square pyramids that share corners with four ZrAs6 octahedra, corners with five NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, edges with five NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Zr–As bond distances ranging from 2.74–2.83 Å. In the sixth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with six NiAs4 tetrahedra, and edges with four ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are one shorter (2.74 Å) and four longer (2.80 Å) Zr–As bond lengths. In the seventh Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with five NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, edges with six NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Zr–As bond distances ranging from 2.71–2.82 Å. In the eighth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with six NiAs4 tetrahedra, and edges with four ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are one shorter (2.74 Å) and four longer (2.80 Å) Zr–As bond lengths. There are fifteen inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with two equivalent ZrAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one ZrAs5 square pyramid, edges with two equivalent ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ni–As bond distances ranging from 2.39–2.44 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with three ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ni–As bond distances ranging from 2.40–2.43 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with two equivalent ZrAs5 square pyramids, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ni–As bond distances ranging from 2.39–2.47 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with three ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ni–As bond distances ranging from 2.40–2.43 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with ten NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–As bond lengths. In the sixth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–59°. There are a spread of Ni–As bond distances ranging from 2.43–2.48 Å. In the seventh Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with eight NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Ni–As bond distances ranging from 2.43–2.47 Å. In the eighth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with ten NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of Ni–As bond distances ranging from 2.44–2.46 Å. In the ninth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs5 square pyramid, corners with nine NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are three shorter (2.46 Å) and one longer (2.48 Å) Ni–As bond lengths. In the tenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.43–2.47 Å. In the eleventh Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, and an edgeedge with one NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.41–2.47 Å. In the twelfth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.44–2.48 Å. In the thirteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–As bond distances ranging from 2.40–2.46 Å. In the fourteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with two equivalent ZrAs5 square pyramids, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–As bond distances ranging from 2.39–2.46 Å. In the fifteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ni–As bond distances ranging from 2.40–2.45 Å. There are sixteen inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the fifth As3- site, As3- is bonded to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms to form distorted edge-sharing AsLa2Zr3Ni2 pentagonal bipyramids. In the sixth As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms. In the seventh As3- site, As3- is bonded to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms to form distorted edge-sharing AsLa2Zr3Ni2 pentagonal bipyramids. In the eighth As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms. In the ninth As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent La3+,

36 MATERIALS SCIENCE↗