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DOE OSTI2020

Materials Data on NaFe12O19 by Materials Project

NaFe12O19 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.84–3.00 Å. In the second Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–3.01 Å. There are twenty inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.12 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.00 Å) and three longer (2.04 Å) Fe–O bond lengths. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Fe–O bond distances ranging from 1.90–2.30 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the eleventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.28 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.99 Å) and three longer (2.06 Å) Fe–O bond lengths. In the seventeenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.99 Å) and three longer (2.06 Å) Fe–O bond lengths. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. In the nineteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. In the twentieth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the tenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twelfth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the fifteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg30BO31 by Materials Project

NaMg30BO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na is bonded to five O atoms to form NaO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (2.27 Å) and one longer (2.29 Å) Na–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two equivalent BO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.98–2.44 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.06 Å) and four longer (2.16 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one BO5 square pyramid, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.97–2.39 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, an edgeedge with one BO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–17°. There are four shorter (2.13 Å) and two longer (2.14 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.15 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one BO5 square pyramid, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eleven MgO6 octahedra, and an edgeedge with one BO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with nine MgO6 octahedra and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–72°. There is one shorter (1.47 Å) and four longer (1.85 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–91°. In the third O site, O is bonded to one Na and five Mg atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, and edges with twelve OMg5B octahedra. The corner-sharing octahedral tilt angles are 7°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with six OMg5B octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the ninth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Co7O16 by Materials Project

Li9Co7O16 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.14 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 five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.06–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are seven inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the third Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the fourth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Co–O bond distances ranging from 1.90–2.10 Å. In the fifth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the sixth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the seventh Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Co–O bond distances ranging from 1.89–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two Co+3.29+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12I21Br by Materials Project

Nb12I21Br crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are twelve inequivalent Nb sites. In the first Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.91 Å. The Nb–Br bond length is 2.89 Å. In the second Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.89–2.96 Å. In the third Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. In the fourth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–2.98 Å. In the fifth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–3.04 Å. In the sixth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.85–3.04 Å. In the seventh Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.98 Å. In the eighth Nb site, Nb is bonded to four I and one Br atom to form distorted NbI4Br square pyramids that share a cornercorner with one NbI4Br square pyramid and edges with four NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.86–2.90 Å. The Nb–Br bond length is 2.92 Å. In the ninth Nb site, Nb is bonded to five I atoms to form distorted NbI5 square pyramids that share a cornercorner with one NbI5 square pyramid and edges with four NbI4Br square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. In the tenth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–2.99 Å. In the eleventh Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.88–3.01 Å. In the twelfth Nb site, Nb is bonded to five I atoms to form a mixture of distorted corner and edge-sharing NbI5 square pyramids. There are a spread of Nb–I bond distances ranging from 2.87–3.01 Å. There are twenty-one inequivalent I sites. In the first I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the second I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the seventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the ninth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the tenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eleventh I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the twelfth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the thirteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fourteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the fifteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the sixteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the seventeenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the eighteenth I site, I is bonded in a 3-coordinate geometry to three Nb atoms. In the nineteenth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the twentieth I site, I is bonded in a bent 120 degrees geometry to two Nb atoms. In the twenty-first I site, I is bonded in a bent 150 degrees geometry to two Nb atoms. Br is bonded in a bent 150 degrees geometry to two Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbNi3P2 by Materials Project

NbNi3P2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to five P3- atoms to form distorted NbP5 trigonal bipyramids that share a cornercorner with one NbP5 square pyramid, corners with three equivalent NiP5 square pyramids, corners with six NiP4 tetrahedra, corners with two equivalent NiP5 trigonal bipyramids, corners with four equivalent NbP5 trigonal bipyramids, an edgeedge with one NiP5 square pyramid, edges with six NiP4 tetrahedra, an edgeedge with one NiP5 trigonal bipyramid, and edges with four NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.51–2.58 Å. In the second Nb2+ site, Nb2+ is bonded to five P3- atoms to form distorted NbP5 square pyramids that share corners with three equivalent NiP5 square pyramids, corners with six NiP4 tetrahedra, a cornercorner with one NbP5 trigonal bipyramid, corners with six NiP5 trigonal bipyramids, an edgeedge with one NiP5 square pyramid, edges with two equivalent NbP5 square pyramids, edges with six NiP4 tetrahedra, and edges with three NiP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.50–2.57 Å. In the third Nb2+ site, Nb2+ is bonded to five P3- atoms to form distorted NbP5 trigonal bipyramids that share corners with two equivalent NiP5 square pyramids, corners with six NiP4 tetrahedra, corners with four equivalent NbP5 trigonal bipyramids, corners with four NiP5 trigonal bipyramids, an edgeedge with one NiP5 square pyramid, edges with six NiP4 tetrahedra, an edgeedge with one NiP5 trigonal bipyramid, and edges with four NbP5 trigonal bipyramids. There are a spread of Nb–P bond distances ranging from 2.51–2.58 Å. There are nine inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NbP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two NiP4 tetrahedra, edges with two equivalent NbP5 trigonal bipyramids, and edges with four NiP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.16–2.37 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two equivalent NbP5 square pyramids, edges with two equivalent NiP5 square pyramids, edges with two NiP4 tetrahedra, and edges with two equivalent NbP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.24–2.40 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NbP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two equivalent NbP5 square pyramids, edges with two equivalent NiP5 square pyramids, edges with two NiP4 tetrahedra, and edges with two equivalent NiP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.15–2.34 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two NiP4 tetrahedra, edges with two equivalent NiP5 trigonal bipyramids, and edges with four NbP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.22–2.43 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two equivalent NbP5 square pyramids, edges with two NiP4 tetrahedra, and edges with four NiP5 trigonal bipyramids. There are three shorter (2.29 Å) and one longer (2.32 Å) Ni–P bond lengths. In the sixth Ni+1.33+ site, Ni+1.33+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent NbP5 square pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, corners with two equivalent NiP5 trigonal bipyramids, edges with two equivalent NiP5 square pyramids, edges with two NiP4 tetrahedra, and edges with four NbP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.21–2.47 Å. In the seventh Ni+1.33+ site, Ni+1.33+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with two equivalent NbP5 square pyramids, corners with six NiP4 tetrahedra, corners with three equivalent NiP5 trigonal bipyramids, corners with five NbP5 trigonal bipyramids, an edgeedge with one NbP5 square pyramid, edges with six NiP4 tetrahedra, edges with two NbP5 trigonal bipyramids, and edges with three NiP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.34–2.53 Å. In the eighth Ni+1.33+ site, Ni+1.33+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with three equivalent NbP5 square pyramids, corners with six NiP4 tetrahedra, corners with two equivalent NiP5 trigonal bipyramids, corners with five NbP5 trigonal bipyramids, an edgeedge with one NbP5 square pyramid, edges with two equivalent NiP5 square pyramids, edges with six NiP4 tetrahedra, an edgeedge with one NiP5 trigonal bipyramid, and edges with two NbP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.32–2.55 Å. In the ninth Ni+1.33+ site, Ni+1.33+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with two equivalent NiP5 square pyramids, corners with four equivalent NbP5 square pyramids, corners with six NiP4 tetrahedra, a cornercorner with one NbP5 trigonal bipyramid, corners with three equivalent NiP5 trigonal bipyramids, an edgeedge with one NiP5 square pyramid, edges with two equivalent NbP5 square pyramids, edges with six NiP4 tetrahedra, and edges with three NiP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.35–2.54 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nb2+ and seven Ni+1.33+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four Nb2+ and five Ni+1.33+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Nb2+ and seven Ni+1.33+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Nb2+ and five Ni+1.33+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to one Nb2+ and eight Ni+1.33+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two Nb2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni11As8 by Materials Project

Ni11As8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share a cornercorner with one NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, an edgeedge with one NiAs5 square pyramid, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–As bond distances ranging from 2.31–2.51 Å. In the second Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share corners with three equivalent NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs5 square pyramid. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Ni–As bond distances ranging from 2.39–2.45 Å. In the third Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share corners with three equivalent NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs5 square pyramid. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Ni–As bond distances ranging from 2.39–2.47 Å. In the fourth Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form NiAs5 square pyramids that share corners with four equivalent NiAs5 square pyramids, corners with twelve NiAs5 trigonal bipyramids, edges with two equivalent NiAs6 octahedra, edges with two NiAs5 trigonal bipyramids, and faces with two NiAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.35–2.49 Å. In the fifth Ni2+ site, Ni2+ is bonded to five As+2.75- atoms to form distorted NiAs5 trigonal bipyramids that share a cornercorner with one NiAs6 octahedra, corners with three equivalent NiAs5 square pyramids, corners with eleven NiAs5 trigonal bipyramids, an edgeedge with one NiAs5 square pyramid, edges with five NiAs5 trigonal bipyramids, and a faceface with one NiAs6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ni–As bond distances ranging from 2.31–2.50 Å. In the sixth Ni2+ site, Ni2+ is bonded to six As+2.75- atoms to form a mixture of corner, edge, and face-sharing NiAs6 octahedra. There are a spread of Ni–As bond distances ranging from 2.48–2.65 Å. There are five inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the second As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the third As+2.75- site, As+2.75- is bonded in a distorted hexagonal pyramidal geometry to seven Ni2+ atoms. In the fourth As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms. In the fifth As+2.75- site, As+2.75- is bonded in a 7-coordinate geometry to seven Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30BO31 by Materials Project

LiMg30BO31 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Li is bonded to five O atoms to form LiO5 square pyramids that share corners with four equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.10 Å) and four longer (2.22 Å) Li–O bond lengths. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with two equivalent BO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.42 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four equivalent MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four equivalent MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.10 Å) and four longer (2.14 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one BO5 square pyramid, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.97–2.41 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one LiO5 square pyramid, an edgeedge with one BO5 square pyramid, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, a cornercorner with one BO5 square pyramid, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eleven MgO6 octahedra, and an edgeedge with one BO5 square pyramid. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. B is bonded to five O atoms to form distorted BO5 square pyramids that share corners with nine MgO6 octahedra and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–72°. There is one shorter (1.47 Å) and four longer (1.85 Å) B–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to five Mg atoms to form a mixture of edge and corner-sharing OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–91°. In the third O site, O is bonded to one Li and five Mg atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, and edges with twelve OMg5B octahedra. The corner-sharing octahedral tilt angles are 8°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eighth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OMg5B octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the ninth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with six OMg5B octahedra, a cornercorner with one OMg5 square pyramid, and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–23°. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg30FeO32 by Materials Project

Mg30YFeO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.07 Å) and four longer (2.17 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.14 Å) and four longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one YO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.14 Å) and five longer (2.16 Å) Mg–O bond lengths. Y is bonded to six O atoms to form YO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.23 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.16 Å) and four longer (2.20 Å) Fe–O bond lengths. There are sixteen inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to five Mg and one Fe atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to five Mg and one Fe atom to form a mixture of edge and corner-sharing OMg5Fe octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.16 Å. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O site, O is bonded to five Mg and one Y atom to form a mixture of edge and corner-sharing OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.21 Å) and two longer (2.22 Å) O–Mg bond lengths. In the eighth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.11 Å. In the ninth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of O–Mg bond distances ranging from 2.10–2.16 Å. In the tenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and two longer (2.17 Å) O–Mg bond lengths. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. The O–Mg bond length is 2.16 Å. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.14 Å) and two longer (2.15 Å) O–Mg bond lengths. In the fourteenth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.16 Å. In the fifteenth O site, O is bonded to five Mg and one Fe atom to form OMg5Fe octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.10 Å) and two longer (2.16 Å) O–Mg bond lengths. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5Fe octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both O–Mg bond lengths are 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4ZrMn5O15 by Materials Project

Y4ZrMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.81 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.68 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.42 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 pentagonal bipyramids, edges with two equivalent ZrO7 pentagonal bipyramids, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.37 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.81 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.79 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.57 Å. In the eighth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. There are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.12–2.29 Å. In the second Zr3+ site, Zr3+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.14–2.29 Å. There are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.14 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.21 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the fifth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the sixth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 hexagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the seventh Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the eighth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.10 Å. In the ninth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.11 Å. In the tenth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with three OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OY2Mn3 trigonal bipyramid. In the third O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OY2Mn3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY2ZrMn tetrahedra, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OZrMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form distorted OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form distorted OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the tenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY2ZrMn tetrahedra, edges with three OY3Mn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, and edges with three OY2ZrMn tetrahedra. In the fifteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OYMn3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OYMn3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn te

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn8(BO3)8 by Materials Project

Li5Mn8(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with three MnO5 trigonal bipyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.62 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four MnO5 trigonal bipyramids and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four MnO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. There are eight inequivalent Mn+2.38+ sites. In the first Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. In the second Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. In the third Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.39 Å. In the fourth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.24 Å. In the fifth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.23 Å. In the sixth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two MnO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the seventh Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.02–2.20 Å. In the eighth Mn+2.38+ site, Mn+2.38+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.26 Å. There are eight 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 are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–O bond length. 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 1.38–1.42 Å. In the fifth 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 sixth 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 1.37–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.41 Å) B–O bond length. In the eighth 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 1.35–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn+2.38+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.38+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+2.38+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.38+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.38+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+2.38+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn+2.38+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn+2.38+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Mn+2.38+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2(P2O7)2 by Materials Project

Li3Fe2(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.71 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.82–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Li–O bond distances ranging from 1.94–2.22 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.34 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.46 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.84–2.00 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.82–2.10 Å. In the twelfth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.42 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.27 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.22 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.91–2.21 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.22 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.68 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two FeO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiMg30O31 by Materials Project

NaLiMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Na–O bond distances ranging from 2.17–2.24 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. There are sixteen 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 LiO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent NaO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mg–O bond distances ranging from 1.93–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mg–O bond distances ranging from 1.93–2.12 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.13 Å) and four longer (2.15 Å) Mg–O bond lengths. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one NaO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 1.95–2.10 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one NaO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.24 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the tenth O2- site, O2- is bonded to one Na1+, one Li1+, and four Mg2+ atoms to form ONaLiMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Mg2+ atoms to form OLiMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMg30BO31 by Materials Project

CsMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 2.52–2.90 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.95–2.24 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–O bond distances ranging from 2.01–2.33 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 1.98–2.24 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the seventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Mg–O bond distances ranging from 2.04–2.48 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.24 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of Mg–O bond distances ranging from 1.95–2.43 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.25 Å. In the thirteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mg–O bond distances ranging from 2.10–2.29 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.28 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.11–2.35 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.42 Å) and one longer (1.47 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with three OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with four OMg5B octahedra and edges with ten OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with four OCsMg5 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with eight OMg6 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with ten OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–10°. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cs, four Mg, and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OCsMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 0–9°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourteenth O site, O is bonded to one Cs and five Mg atoms to form OCsMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–90°. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In9Ag17 by Materials Project

Ag17In9 is gamma-brass-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to six Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.90–3.09 Å. There are a spread of Ag–In bond distances ranging from 2.97–3.01 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to six Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.89–3.09 Å. There are a spread of Ag–In bond distances ranging from 2.97–3.02 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to six Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–3.09 Å. There are a spread of Ag–In bond distances ranging from 2.97–3.03 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three In atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.00 Å. All Ag–In bond lengths are 3.02 Å. In the fifth Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four In atoms. There are a spread of Ag–Ag bond distances ranging from 2.94–3.01 Å. There are a spread of Ag–In bond distances ranging from 2.98–3.04 Å. In the sixth Ag site, Ag is bonded in a 12-coordinate geometry to seven Ag and five In atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.01 Å. There are a spread of Ag–In bond distances ranging from 2.96–3.05 Å. In the seventh Ag site, Ag is bonded in a 11-coordinate geometry to five Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.96–3.23 Å. There are a spread of Ag–In bond distances ranging from 2.87–3.05 Å. In the eighth Ag site, Ag is bonded in a 11-coordinate geometry to six Ag and five In atoms. There are a spread of Ag–Ag bond distances ranging from 2.86–3.23 Å. There are a spread of Ag–In bond distances ranging from 2.95–2.99 Å. In the ninth Ag site, Ag is bonded in a 11-coordinate geometry to five Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.98–3.24 Å. There are a spread of Ag–In bond distances ranging from 2.89–3.06 Å. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to six Ag and five In atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–3.23 Å. There are a spread of Ag–In bond distances ranging from 2.95–3.01 Å. In the eleventh Ag site, Ag is bonded in a 11-coordinate geometry to five Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.89–3.23 Å. There are a spread of Ag–In bond distances ranging from 2.96–3.21 Å. In the twelfth Ag site, Ag is bonded in a 11-coordinate geometry to five Ag and six In atoms. There are a spread of Ag–Ag bond distances ranging from 2.89–3.24 Å. There are a spread of Ag–In bond distances ranging from 2.96–3.20 Å. In the thirteenth Ag site, Ag is bonded in a 11-coordinate geometry to six Ag and five In atoms. There are a spread of Ag–Ag bond distances ranging from 2.87–3.22 Å. There are a spread of Ag–In bond distances ranging from 2.95–3.01 Å. In the fourteenth Ag site, Ag is bonded in a 12-coordinate geometry to seven Ag and five In atoms. The Ag–Ag bond length is 3.10 Å. There are a spread of Ag–In bond distances ranging from 2.89–3.12 Å. In the fifteenth Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four In atoms. Both Ag–Ag bond lengths are 3.10 Å. There are a spread of Ag–In bond distances ranging from 2.86–3.11 Å. In the sixteenth Ag site, Ag is bonded in a 3-coordinate geometry to nine Ag and three In atoms. There are one shorter (3.09 Å) and two longer (3.10 Å) Ag–Ag bond lengths. All Ag–In bond lengths are 2.87 Å. In the seventeenth Ag site, Ag is bonded in a 4-coordinate geometry to seven Ag and six In atoms. The Ag–Ag bond length is 2.91 Å. There are a spread of Ag–In bond distances ranging from 2.90–3.27 Å. In the eighteenth Ag site, Ag is bonded in a 4-coordinate geometry to seven Ag and six In atoms. The Ag–Ag bond length is 2.88 Å. There are a spread of Ag–In bond distances ranging from 2.92–3.26 Å. In the nineteenth Ag site, Ag is bonded in a 4-coordinate geometry to seven Ag and six In atoms. There are a spread of Ag–In bond distances ranging from 2.89–3.25 Å. In the twentieth Ag site, Ag is bonded in a 4-coordinate geometry to seven Ag and six In atoms. There are a spread of Ag–In bond distances ranging from 2.91–3.27 Å. In the twenty-first Ag site, Ag is bonded in a 9-coordinate geometry to nine Ag and four In atoms. The Ag–Ag bond length is 2.91 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Ag–In bond lengths. In the twenty-second Ag site, Ag is bonded in a 1-coordinate geometry to eight Ag and five In atoms. There are a spread of Ag–In bond distances ranging from 2.88–3.21 Å. In the twenty-third Ag site, Ag is bonded in a 9-coordinate geometry to nine Ag and four In atoms. All Ag–In bond lengths are 3.17 Å. There are eleven inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to eleven Ag atoms. In the second In site, In is bonded in a 11-coordinate geometry to eleven Ag atoms. In the third In site, In is bonded in a 11-coordinate geometry to ten Ag and one In atom. The In–In bond length is 3.25 Å. In the fourth In site, In is bonded in a 11-coordinate geometry to ten Ag and one In atom. The In–In bond length is 3.22 Å. In the fifth In site, In is bonded in a 11-coordinate geometry to eleven Ag atoms. In the sixth In site, In is bonded in a 11-coordinate geometry to ten Ag and one In atom. The In–In bond length is 3.25 Å. In the seventh In site, In is bonded in a 11-coordinate geometry to nine Ag and two equivalent In atoms. Both In–In bond lengths are 3.21 Å. In the eighth In site, In is bonded in a 9-coordinate geometry to nine Ag and four In atoms. In the ninth In site, In is bonded in a 9-coordinate geometry to nine Ag atoms. In the tenth In site, In is bonded in a 9-coordinate geometry to nine Ag atoms. In the eleventh In site, In is bonded in a 9-coordinate geometry to nine Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30BO31 by Materials Project

LiMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li is bonded in a T-shaped geometry to three O atoms. There are one shorter (2.00 Å) and two longer (2.13 Å) Li–O bond lengths. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.99–2.19 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are three shorter (2.10 Å) and two longer (2.15 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.95–2.26 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with eight MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–35°. There are a spread of Mg–O bond distances ranging from 2.06–2.29 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the ninth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.02–2.28 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the thirteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mg–O bond distances ranging from 2.06–2.25 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.44 Å) and one longer (1.48 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with two equivalent OMg6 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg5B octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OMg5B octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OLiMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O site, O is bonded in a distorted single-bond geometry to four Mg and one B atom. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5B octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–6°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–92°. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with eleven OMg5B octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHfMg30O31 by Materials Project

KMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded to five O atoms to form KO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of K–O bond distances ranging from 2.35–2.45 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent KO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.96–2.23 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the third Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 2.02–2.25 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.15–2.17 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, edges with eight MgO6 octahedra, an edgeedge with one KO5 square pyramid, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Mg–O bond distances ranging from 2.10–2.26 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.16–2.19 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one KO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. In the thirteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, a cornercorner with one KO5 square pyramid, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.23 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, an edgeedge with one KO5 square pyramid, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent KO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.01–2.15 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with four OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O site, O is bonded to one K, four Mg, and one Hf atom to form OKHfMg4 octahedra that share corners with six OMg6 octahedra and edges with eleven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the eleventh O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Si8MoW by Materials Project

WMoRe2Si8 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W4+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of W–Si bond distances ranging from 2.58–2.65 Å. Mo6+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Mo–Si bond distances ranging from 2.58–2.64 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Re–Si bond distances ranging from 2.59–2.65 Å. In the second Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si2- atoms. There are a spread of Re–Si bond distances ranging from 2.59–2.66 Å. There are eight inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 10-coordinate geometry to one W4+, four equivalent Mo6+, and five Si2- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W4+, one Re3+, and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si2- site, Si2- is bonded in a distorted q6 geometry to five Re3+ and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.66 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 10-coordinate geometry to one Mo6+, four equivalent Re3+, and five Si2- atoms. There are four shorter (2.61 Å) and one longer (2.66 Å) Si–Si bond lengths. In the fifth Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent W4+, one Mo6+, and five Si2- atoms. In the sixth Si2- site, Si2- is bonded in a 1-coordinate geometry to one W4+, four equivalent Re3+, and five Si2- atoms. In the seventh Si2- site, Si2- is bonded in a distorted q6 geometry to five Re3+ and five Si2- atoms. In the eighth Si2- site, Si2- is bonded in a 10-coordinate geometry to four equivalent Mo6+, one Re3+, and five Si2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(TlSe)4 by Materials Project

Hf(TlSe)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with three TlSe5 square pyramids, edges with two HfSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Hf–Se bond distances ranging from 2.66–2.78 Å. In the second Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two HfSe6 octahedra, and edges with four TlSe5 square pyramids. There are a spread of Hf–Se bond distances ranging from 2.65–2.79 Å. In the third Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with two equivalent TlSe5 square pyramids, edges with two equivalent HfSe6 octahedra, and edges with four TlSe5 square pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.74 Å. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and an edgeedge with one TlSe5 square pyramid. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Tl–Se bond distances ranging from 3.02–3.49 Å. In the second Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–Se bond distances ranging from 3.08–3.48 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.34 Å. In the fourth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and edges with two TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–Se bond distances ranging from 3.05–3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.46 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.02–3.51 Å. In the seventh Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Tl–Se bond distances ranging from 3.03–3.45 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.00–3.36 Å. In the ninth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.50 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.05–3.50 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Hf4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHf2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Hf4+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded to two Hf4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHf2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the sixth Se2- site, Se2- is bonded to two Hf4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHf2Tl4 octahedra. The corner-sharing octahedral tilt angles are 12°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the ninth Se2- site, Se2- is bonded to one Hf4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHfTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Hf4+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗