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DOE OSTI2020

Materials Data on BiMo30(PbS10)4 by Materials Project

Mo30Bi(PbS10)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Mo+2.30+ sites. In the first Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the second Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the third Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.55 Å. In the fourth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.57 Å. In the fifth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the seventh Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the eighth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the ninth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.58 Å. In the tenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. In the eleventh Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the twelfth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the thirteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the fourteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the fifteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.16 Å. Bi3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.80–3.12 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Fe10O27 by Materials Project

Sr10Fe10O27 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.04 Å. In the second Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.84 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.73–3.11 Å. In the fifth Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.73 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the second Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.86–1.88 Å. In the third Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the seventh Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–2.08 Å. In the eighth Fe site, Fe is bonded in a square co-planar geometry to four O atoms. There is one shorter (1.85 Å) and three longer (1.88 Å) Fe–O bond length. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five FeO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.92–2.06 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the third O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the fourth O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the fifth O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the sixth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the seventh O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the eighth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the ninth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the tenth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the eleventh O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the twelfth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the thirteenth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fourteenth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Fe atoms. In the sixteenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the seventeenth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eighteenth O site, O is bonded in a 2-coordinate geometry to four Sr and two equivalent Fe atoms. In the nineteenth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the twentieth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the twenty-first O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the twenty-second O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(Mo3S4)5 by Materials Project

Th2(Mo3S4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.78–3.01 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.77–3.00 Å. There are fifteen inequivalent Mo+2.13+ sites. In the first Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the third Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fourth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. In the fifth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the sixth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the seventh Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the eighth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the ninth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the tenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.58 Å. In the eleventh Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the twelfth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the thirteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the fourteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fifteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Mo+2.13+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3CoO8 by Materials Project

Li2CoTi3O8 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Li–O bond lengths are 2.01 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.11 Å) and four longer (2.13 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. All Co–O bond lengths are 2.12 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. The O–Li bond length is 2.01 Å. In the eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.92 Å. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with two OLiTi2Co trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.98 Å. In the fourteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.99 Å. In the fifteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with two OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.99 Å. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co2+ atom. The O–Ti bond length is 1.93 Å. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with eleven OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. Both O–Ti bond lengths are 2.04 Å. In the eighteenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.92 Å. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. There are one shorter (2.04 Å) and one longer (2.05 Å) O–Ti bond lengths. In the twentieth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with eleven OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-second O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. The O–Li bond length is 2.01 Å. The O–Ti bond length is 1.94 Å. In the twenty-third O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. The O–Ti bond length is 1.98 Å. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with ten OLiTi3 trigonal pyramids and edges with three OLiTi2Co trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with ten OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. The O–Li bond length is 2.01 Å. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.02–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.04–2.37 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CoO6 octahedra, edges with two MnO6 octahedra, edges with three 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 2.07–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.09–2.15 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.92–2.12 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.90–2.14 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Co–O bond distances ranging from 1.92–2.13 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Co–O bond distances ranging from 1.87–2.16 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four 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 1.87–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the fifth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the seventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the eighth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the twelfth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the thirteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the sixteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr40S27 by Materials Project

Zr13S2Zr2SZr25S24 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Zr13S2 sheet oriented in the (0, 0, 1) direction; one Zr25S24 sheet oriented in the (0, 0, 1) direction; and one Zr2S sheet oriented in the (0, 0, 1) direction. In the Zr13S2 sheet, there are eleven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent S atoms. All Zr–S bond lengths are 2.65 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to one Zr and three equivalent S atoms. The Zr–Zr bond length is 3.39 Å. All Zr–S bond lengths are 2.66 Å. In the third Zr site, Zr is bonded to eight Zr atoms to form ZrZr8 hexagonal bipyramids that share corners with seven ZrZr8 hexagonal bipyramids, corners with three equivalent SZr6 pentagonal pyramids, and edges with eighteen ZrZr8 hexagonal bipyramids. There are one shorter (3.36 Å) and six longer (3.39 Å) Zr–Zr bond lengths. In the fourth Zr site, Zr is bonded to eight Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.43 Å) Zr–Zr bond lengths. In the fifth Zr site, Zr is bonded to eight Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.45 Å) Zr–Zr bond lengths. In the sixth Zr site, Zr is bonded to eight Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.45 Å) Zr–Zr bond lengths. In the seventh Zr site, Zr is bonded to eight Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.45 Å) Zr–Zr bond lengths. In the eighth Zr site, Zr is bonded to eight Zr atoms to form a mixture of corner and edge-sharing ZrZr8 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.45 Å) Zr–Zr bond lengths. In the ninth Zr site, Zr is bonded in a 3-coordinate geometry to one Zr and three equivalent S atoms. The Zr–Zr bond length is 3.40 Å. All Zr–S bond lengths are 2.67 Å. In the tenth Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent S atoms. All Zr–S bond lengths are 2.66 Å. In the eleventh Zr site, Zr is bonded to eight Zr atoms to form ZrZr8 hexagonal bipyramids that share corners with seven ZrZr8 hexagonal bipyramids, corners with three equivalent SZr6 pentagonal pyramids, and edges with eighteen ZrZr8 hexagonal bipyramids. There are one shorter (3.36 Å) and six longer (3.39 Å) Zr–Zr bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to six Zr atoms to form distorted SZr6 pentagonal pyramids that share corners with three equivalent ZrZr8 hexagonal bipyramids and edges with six equivalent SZr6 pentagonal pyramids. In the second S site, S is bonded to six Zr atoms to form distorted SZr6 pentagonal pyramids that share corners with three equivalent ZrZr8 hexagonal bipyramids and edges with six equivalent SZr6 pentagonal pyramids. In the Zr25S24 sheet, there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent S atoms. All Zr–S bond lengths are 2.63 Å. In the second Zr site, Zr is bonded to six S atoms to form a mixture of distorted corner, edge, and face-sharing ZrS6 pentagonal pyramids. All Zr–S bond lengths are 2.63 Å. In the third Zr site, Zr is bonded to six S atoms to form a mixture of distorted corner, edge, and face-sharing ZrS6 pentagonal pyramids. All Zr–S bond lengths are 2.62 Å. In the fourth Zr site, Zr is bonded to six S atoms to form a mixture of distorted corner, edge, and face-sharing ZrS6 pentagonal pyramids. All Zr–S bond lengths are 2.61 Å. In the fifth Zr site, Zr is bonded to six equivalent S atoms to form a mixture of distorted corner, edge, and face-sharing ZrS6 pentagonal pyramids. All Zr–S bond lengths are 2.61 Å. In the sixth Zr site, Zr is bonded to six S atoms to form a mixture of distorted corner, edge, and face-sharing ZrS6 pentagonal pyramids. All Zr–S bond lengths are 2.61 Å. There are five inequivalent S sites. In the first S site, S is bonded to six Zr atoms to form a mixture of distorted corner, edge, and face-sharing SZr6 pentagonal pyramids. In the second S site, S is bonded to six Zr atoms to form a mixture of distorted corner, edge, and face-sharing SZr6 pentagonal pyramids. In the third S site, S is bonded to six Zr atoms to form a mixture of distorted corner, edge, and face-sharing SZr6 pentagonal pyramids. In the fourth S site, S is bonded to six Zr atoms to form a mixture of distorted corner, edge, and face-sharing SZr6 pentagonal pyramids. In the fifth S site, S is bonded to six equivalent Zr atoms to form a mixture of distorted corner, edge, and face-sharing SZr6 pentagonal pyramids. In the Zr2S sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent S atoms. All Zr–S bond lengths are 2.64 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent S atoms. All Zr–S bond lengths are 2.64 Å. S is bonded to six Zr atoms to form distorted edge-sharing SZr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMn12O24 by Materials Project

CaMn12O24 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.10–2.75 Å. There are twelve inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.12 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the seventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the eighth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the ninth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. In the tenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mn–O bond distances ranging from 1.87–1.97 Å. In the eleventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the twelfth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn+3.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn+3.83+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.83+ atoms. In the sixteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.83+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.83+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the nineteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.83+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Mn+3.83+ atoms to form corner-sharing OCaMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.15–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.03–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.94–2.14 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Co–O bond distances ranging from 1.86–2.12 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.95–2.10 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Co–O bond distances ranging from 1.88–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the third O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the eighth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fifteenth O2- site, O2- is bonded to four Li1+, one Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi4MnCo octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the sixteenth O2- site, O2- is bonded to three Li1+, two Mn+4.50+, and one Co+2.80+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8As5 by Materials Project

Zr8As5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seventeen inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.77 Å) and two longer (2.81 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.88 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.90 Å. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.74–2.85 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are four shorter (2.73 Å) and one longer (2.79 Å) Zr–As bond lengths. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.77–2.91 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.88 Å. In the ninth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are four shorter (2.72 Å) and one longer (2.85 Å) Zr–As bond lengths. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.72–2.96 Å. In the eleventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.83 Å. In the twelfth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.84 Å. In the thirteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourteenth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.78 Å. In the fifteenth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Zr–As bond lengths. In the sixteenth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Zr–As bond lengths. In the seventeenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.93–3.10 Å. There are ten inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the fourth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the tenth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Ni2H9 by Materials Project

Zr4Ni2H9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.06–2.19 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Zr–H bond distances ranging from 2.08–2.17 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.03–2.16 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.07–2.22 Å. In the fifth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.04–2.17 Å. In the sixth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.07–2.21 Å. In the seventh Zr site, Zr is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Zr–H bond distances ranging from 2.08–2.17 Å. In the eighth Zr site, Zr is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Zr–H bond distances ranging from 2.05–2.20 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted T-shaped geometry to three H atoms. There is one shorter (1.63 Å) and two longer (1.64 Å) Ni–H bond length. In the second Ni site, Ni is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) Ni–H bond length. In the third Ni site, Ni is bonded in a distorted T-shaped geometry to three H atoms. There is one shorter (1.63 Å) and two longer (1.64 Å) Ni–H bond length. In the fourth Ni site, Ni is bonded in an L-shaped geometry to two H atoms. There is one shorter (1.61 Å) and one longer (1.64 Å) Ni–H bond length. There are eighteen inequivalent H sites. In the first H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the second H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the third H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the fourth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the fifth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the sixth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the seventh H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with thirteen HZr4 tetrahedra and edges with four HZr3Ni tetrahedra. In the eighth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the ninth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the tenth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the eleventh H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the twelfth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with fourteen HZr4 tetrahedra and edges with six HZr3Ni tetrahedra. In the thirteenth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with fourteen HZr3Ni tetrahedra and edges with six HZr4 tetrahedra. In the fourteenth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra. In the fifteenth H site, H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. In the sixteenth H site, H is bonded to three Zr and one Ni atom to form a mixture of distorted edge and corner-sharing HZr3Ni tetrahedra. In the seventeenth H site, H is bonded to three Zr and one Ni atom to form a mixture of distorted edge and corner-sharing HZr3Ni tetrahedra. In the eighteenth H site, H is bonded to three Zr and one Ni atom to form a mixture of edge and corner-sharing HZr3Ni tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Production and Fuel properties of Iso-Olefins with Controlled Molecular Structure and Obtained from Butene Oligomerization

The ability to control the molecular structure (e.g., degree of branching) of iso-olefins produced from oligomerizing light olefins is a valuable tool for tuning the final compositions of hydrocarbon fuels and targeting specific fuel properties. In this study, we demonstrated that the degree of branching of iso-olefins obtained from butene(s) oligomerization can be controlled by tuning process conditions (i.e., temperature, weight hourly space velocity [WHSV], and nature of butene feedstock) and by choosing the proper catalyst (i.e., Amberlyst-36 vs. Y/ZSM-22). In this study, we produced three types of iso-olefin mixtures: 1) a methyl-heptenes rich (74 wt.%) mixture, 2) dimethyl-hexenes rich (80–96 wt.%) mixtures, and 3) highly branched (i.e., more than three methyl substitutions) iso-olefins rich (>50 wt.%) mixtures. While dimethyl-hexenes are preferentially formed at lower temperatures (60–100°C) and WHSV (i.e., 2 hr-1), methyl-heptenes are favorably produced at higher temperatures (>100°C) and WHSVs (i.e., 7 hr-1) over Amberlyst-36. The use of either 1-butene or 2-butene as feedstock resulted in liquid products with similar branching because facile intramolecular isomerization occurs prior to oligomerization. However, the use of isobutylene feedstock forms a significantly more branched olefin product. The formation of highly branched iso-olefins also is favored at higher temperature (140°C) over Amberlyst-36. Using Y/ZSM-22 instead of Amberlyst-36 allowed preferential formation of less-branched methyl-heptenes. For each type of iso-olefins mixture, we determined fuel properties including research octane number (RON), motor octane number (MON), and octane sensitivity (S), which is the difference between RON and MON. We found that not only RON and MON but also S values increased with the degree of branching of these complex mixtures of iso-olefins. The highest RON of 99.7 and S value of 9.3 were obtained for a mixture of highly branched iso-olefins.

Dagle, Vanessa↗
DOE OSTI2020

Materials Data on Al2CoO4 by Materials Project

CoAl2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Co–O bond distances ranging from 1.93–2.00 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.97 Å) and three longer (1.98 Å) Co–O bond length. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.18 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are three shorter (1.98 Å) and one longer (2.02 Å) Co–O bond lengths. In the fifth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.95 Å) and three longer (1.97 Å) Co–O bond length. In the sixth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is three shorter (1.99 Å) and one longer (2.00 Å) Co–O bond length. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is one shorter (1.81 Å) and three longer (1.83 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.98 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CoO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.92–1.94 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.05 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Al3+ atoms. In the second O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form distorted corner-sharing OAl3Co tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Co2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Co2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the sixth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the seventh O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the eighth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the ninth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the thirteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the fourteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the eighteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the nineteenth O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl3Co tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded to one Co2+ and three Al3+ atoms to form distorted corner-sharing OAl3Co trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Ti22O48 by Materials Project

Li13Ti22O48 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are three shorter (2.01 Å) and one longer (2.04 Å) Li–O bond lengths. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with eleven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are one shorter (1.98 Å) and three longer (2.02 Å) Li–O bond lengths. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.12 Å) and two longer (2.13 Å) Li–O bond lengths. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are one shorter (2.01 Å) and three longer (2.04 Å) Li–O bond lengths. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.14 Å. There are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–2.04 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six TiO6 octahedra. There are five shorter (2.01 Å) and one longer (2.02 Å) Ti–O bond lengths. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with two OLiTi3 tetrahedra, corners with four OLi2Ti2 trigonal pyramids, edges with two OLiTi3 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the second O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the third O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with four OLi2Ti2 trigonal pyramids, edges with two equivalent OLiTi3 tetrahedra, and an edgeedge with one OLiTi3 trigonal pyramid. In the fourth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifth O site, O is bonded to two Li and two Ti atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with three OLiTi3 tetrahedra, corners with six OLiTi3 trigonal pyramids, and an edgeedge with one OLi2Ti2 trigonal pyramid. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Ti atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the ninth O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 trigonal pyramids that share corners with eight OLi2Ti2 trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the tenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Ti atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Ti atoms. In the thirteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the fourteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the fifteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the sixteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the seventeenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the eighteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the nineteenth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Ti atoms. In the twenty-first O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-second O site, O is bonded to one Li and three Ti atoms to form distorted OLiTi3 tetrahedra that share corners with six OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi3 tetrahedra, and edges with two equivalent OLiTi3 trigonal pyramids. In the twenty-third O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-fourth O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 trigonal pyramids. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Ti atoms. In the twenty-seventh O site, O is bonded to one Li and three Ti atoms to form a mixture of distorted corner and edge-sharing OLiTi3 tetrahedra. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the twenty-ninth O site, O is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9PrF20 by Materials Project

Ca9PrF20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the third Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the fourth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.40–2.43 Å. In the fifth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.44 Å. In the sixth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.38–2.45 Å. In the seventh Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.41 Å. In the eighth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.42 Å. In the ninth Ca site, Ca is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Ca–F bond distances ranging from 2.37–2.43 Å. Pr is bonded in a body-centered cubic geometry to eight F atoms. There are seven shorter (2.48 Å) and one longer (2.49 Å) Pr–F bond lengths. There are twenty inequivalent F sites. In the first F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa3Pr tetrahedra and edges with six FCa4 tetrahedra. In the second F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the third F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fourth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fifth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the seventh F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the ninth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the tenth F site, F is bonded to four Ca atoms to form FCa4 tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the eleventh F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the twelfth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the thirteenth F site, F is bonded to three Ca and one Pr atom to form FCa3Pr tetrahedra that share corners with sixteen FCa4 tetrahedra and edges with six FCa3Pr tetrahedra. In the fourteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the fifteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the sixteenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the seventeenth F site, F is bonded to four Ca atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the eighteenth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the nineteenth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra. In the twentieth F site, F is bonded to three Ca and one Pr atom to form a mixture of corner and edge-sharing FCa3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag7(PbO3)3 by Materials Project

Ag7(PbO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Ag+1.14+ sites. In the first Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the second Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the third Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the fourth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fifth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the sixth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.33 Å. In the seventh Ag+1.14+ site, Ag+1.14+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.36 Å) Ag–O bond lengths. In the eighth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the ninth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the tenth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the eleventh Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Ag–O bond lengths are 2.32 Å. In the twelfth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.32 Å. In the thirteenth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.31–2.33 Å. In the fourteenth Ag+1.14+ site, Ag+1.14+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the fifteenth Ag+1.14+ site, Ag+1.14+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.26 Å) and two longer (2.35 Å) Ag–O bond lengths. There are six inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are five shorter (2.27 Å) and one longer (2.28 Å) Pb–O bond lengths. In the second Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are one shorter (2.26 Å) and five longer (2.27 Å) Pb–O bond lengths. In the fifth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the sixth Pb+3.33+ site, Pb+3.33+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.29 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.14+ and two Pb+3.33+ atoms. In the sixth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.14+ and two Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ag+1.14+ and two Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ag+1.14+ and two equivalent Pb+3.33+ atoms to form a mixture of corner and edge-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2IrO3 by Materials Project

Li2IrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first 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 IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. In the fifth 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 IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.15 Å) and two longer (2.17 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four IrO6 octahedra, edges with four IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.15–2.17 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 equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.12 Å) and four longer (2.13 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (2.15 Å) and two longer (2.17 Å) Li–O bond lengths. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.10 Å) and four longer (2.18 Å) Li–O bond lengths. There are five inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Ir–O bond lengths are 2.05 Å. In the third Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ir–O bond distances ranging from 2.04–2.06 Å. In the fourth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are five shorter (2.05 Å) and one longer (2.06 Å) Ir–O bond lengths. In the fifth Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent IrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. All Ir–O bond lengths are 2.05 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to four Li1+ and two Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two equivalent Ir4+ atoms to form a mixture of edge and corner-sharing OLi4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Ga16S31 by Materials Project

Sr8Ga16S31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.21 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.18 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.15 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.12–3.21 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.16 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.06–3.19 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sr–S bond distances ranging from 3.07–3.15 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.13–3.16 Å. There are sixteen inequivalent Ga+2.88+ sites. In the first Ga+2.88+ site, Ga+2.88+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Ga–S bond lengths. In the second Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the third Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. In the fourth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.32 Å. In the fifth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. In the sixth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the seventh Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. In the eighth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the ninth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the tenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the eleventh Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.32 Å. In the twelfth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.28–2.33 Å. In the thirteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the fourteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the fifteenth Ga+2.88+ site, Ga+2.88+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.34 Å. In the sixteenth Ga+2.88+ site, Ga+2.88+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Ga–S bond distances ranging from 2.34–2.40 Å. There are thirty-one inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the nineteenth S2- site, S2- is bonded to two Sr2+ and two Ga+2.88+ atoms to form distorted corner-sharing SSr2Ga2 trigonal pyramids. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-second S2- site, S2- is bonded to two Sr2+ and two Ga+2.88+ atoms to form distorted corner-sharing SSr2Ga2 trigonal pyramids. In the twenty-third S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the twenty-ninth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirtieth S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms. In the thirty-first S2- site, S2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga+2.88+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6O11 by Materials Project

Pr6O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.65 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.38–2.52 Å. In the third Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.52 Å. In the fourth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.61 Å. In the fifth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.40–2.53 Å. In the sixth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing PrO7 pentagonal bipyramids. There are a spread of Pr–O bond distances ranging from 2.40–2.47 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

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