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DOE OSTI2020

Materials Data on Li24Ti7Cr5O36 by Materials Project

Li24Ti7Cr5O36 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. 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 corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four TiO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.09–2.24 Å. 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 two TiO6 octahedra, corners with two CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. 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 TiO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.11–2.15 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.28 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.05–2.27 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two TiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.09–2.15 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three TiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. 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 LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the s

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24Ti5Cr7O36 by Materials Project

Li24Ti5Cr7O36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.08–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, edges with three CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.11–2.14 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two TiO6 octahedra, corners with two CrO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two TiO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, edges with two TiO6 octahedra, edges with two CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.25 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. There are seven inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three TiO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Cr–O bond distances ranging from 1.93–2.0

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24Mn7Cr5O36 by Materials Project

Li24Cr5Mn7O36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second 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 MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 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 two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.19 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 three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. 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 two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 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 three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are five inequivalent Cr+5.80+ sites. In the first Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the second Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the third Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the fourth Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the fifth Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. There are seven inequivalent Mn+2.71+ sites. In the first Mn+2.71+ site, Mn+2.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-shari

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8CoNi9O20 by Materials Project

Li8CoNi9O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 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 2.07–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–18°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.00–2.24 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.30 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Li–O bond distances ranging from 1.98–2.40 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. There are eighteen inequivalent Ni+3.11+ sites. In the first Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the second Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Ni–O bond distances ranging from 1.99–2.13 Å. In the third Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Ni–O bond distances ranging from 1.98–2.16 Å. In the fourth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.93–2.11 Å. In the fifth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ni–O bond distances ranging from 1.90–2.10 Å. In the sixth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ni–O bond distances ranging from 1.90–1.92 Å. In the seventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Ni–O bond distances ranging from 1.92–2.16 Å. In the eighth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.15 Å. In the ninth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Ni–O bond distances ranging from 1.99–2.14 Å. In the tenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–19°. There are a spread of Ni–O bond distances ranging from 1.97–2.12 Å. In the eleventh Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the twelfth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ni–O bond distances ranging from 1.88–1.91 Å. In the thirteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ni–O bond distances ranging from 1.94–2.11 Å. In the fourteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 1.91–1.95 Å. In the fifteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four LiO6 octahedra, edges with five LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Ni–O bond distances ranging from 1.88–1.93 Å. In the sixteenth Ni+3.11+ site, Ni+3.11+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ni–O bond distances ranging from 1.98–2.11 Å. In the seven

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mn4O8 by Materials Project

Li3Mn4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.13–2.59 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.60 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.59 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.10–2.58 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 LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.04–2.32 Å. There are sixteen inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Mn–O bond distances ranging from 2.11–2.17 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–17°. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.29 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the ninth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.01 Å. In the tenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are two shorter (2.11 Å) and four longer (2.18 Å) Mn–O bond lengths. In the eleventh Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the twelfth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with six LiO6 octahedra and edges with six MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Mn–O bond length. In the thirteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the fourteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 2.11–2.19 Å. In the fifteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the sixteenth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLi3Mn2 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLi2Mn3 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the ninth O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi2Mn3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to two Li1+ and three Mn+3.25+ atoms to form OLi2Mn3 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi3Mn2 square pyramids. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLiMn4 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three Li1+ and two Mn+3.25+ atoms to form OLi3Mn2 square pyramids that share corners with nine OLiMn4 square pyramids, edges with four OLi3Mn3 octahedra, and edges with four OLi2Mn3 square pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and four Mn+3.25+ atoms to form OLiMn4 square pyramids that share corners with nine OLiMn4 square pyram

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe3Co7O20 by Materials Project

Li8Fe3Co7O20 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Li–O bond distances ranging from 2.02–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Li–O bond distances ranging from 2.00–2.36 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.10–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.16–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five FeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. There are seven inequivalent Co+3.29+ sites. In the first Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the second Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Co–O bond distances ranging from 1.92–1.96 Å. In the third Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There is one shorter (1.89 Å) and five longer (1.90 Å) Co–O bond length. In the fourth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. In the fifth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the sixth Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There is four shorter (1.90 Å) and two longer (1.91 Å) Co–O bond length. In the seventh Co+3.29+ site, Co+3.29+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with five OLi3Fe2Co octahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with ten OLi3FeCo2 octahedra, and edges with two equivalent OLi2Co3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.29+ atoms to form OLi2Co3 square pyramids that share corners with five OLi3Co3 octahedra, corners with four OLiCo3 trigonal pyramids, edges with six OLi3Co3 octahedra, and edges with two equivalent OLi2Co3 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with two OLi3Co3 octahedra, corners with four equivalent OLi2Co3 square pyramids, edges with six OLi3Co3 octahedra, edges with two equivalent OLi2Co3 square pyramids, and edges with four OLiCo3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.29+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLi3Co3 octahedra, corners with four OLi2Co3 square pyramids, corners with four OLiCo3 trigonal pyramids, edges with four OLi3Co3 octahedra, and an edgeedge with one OLiCo3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–16°. In the fifth O2- site, O2- is bonded to one Li1+ and three Co+3.29+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLi3Co3 octahedra, corners with four OLi2Co3 square pyramids, corners with four OLiCo3 trigonal pyramids, edges with four OLi3Co3 octahedra, and an edgeedge with one OLiCo3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–19°. In the sixth O2- site, O2- is bonded to two equivalent Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form OLi2FeCo2 square pyramids that share corners with five OLi3Co3 octahedra, corners with four OLiCo3 trigonal pyramids, edges with six OLi3Co3 octahedra, and edges with two equivalent OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+3.29+ atoms to form OLi3Co3 octahedra that share corners with two OLi3Co3 octahedra, corners with four equivalent OLi2FeCo2 square pyramids, edges with six OLi3Co3 octahedra, edges with two equivalent OLi2FeCo2 square pyramids, and edges with four OLiCo3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi3Fe2Co octahedra that share corners with five OLi3Fe2Co octahedra, a cornercorner with one OLiCo3 trigonal pyramid, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi2FeCo2 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi3Fe2Co octahedra that share corners with four equivalent OLi3Fe2Co octahedra, a cornercorner with one OLi2Fe2Co square pyramid, a cornercorner with one OLiCo3 trigonal pyramid, edges with ten OLi3Co3 octahedra, and edges with two equivalent OLi2FeCo2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form OLi3FeCo2 octahedra that share corners with four equivalent OLi3FeCo2 octahedra, a cornercorner with one OLi2FeCo2 square pyramid, a cornercorner with one OLiFeCo2 trigonal pyramid, edges with ten OLi3Fe2Co octahedra, and edges with two equivalent OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form OLi3FeCo2 octahedra that share corners with five OLi3Co3 octahedra, a cornercorner with one OLiFeCo2 trigonal pyramid, edges with ten OLi3Fe2Co octahedra, and edges with two equivalent OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi2Fe2Co square pyramids that share corners with five OLi3Fe2Co octahedra, corners with four OLiFeCo2 trigonal pyramids, edges with six OLi3FeCo2 octahedra, and edges with two equivalent OLi2Fe2Co square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Fe3+, and one Co+3.29+ atom to form OLi3Fe2Co octahedra that share corners with two OLi3Fe2Co octahedra, corners with four equivalent OLi2Fe2Co square pyramids, edges with six OLi3FeCo2 octahedra, edges with two equivalent OLi2Fe2Co square pyramids, and edges with four OLiFeCo2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Co+3.29+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti2V5O12 by Materials Project

Li3Ti2V5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.09–2.29 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 TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.02–2.34 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 two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.05–2.25 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, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.02–2.45 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 TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.01–2.45 Å. 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 two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.06–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.06–2.38 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 TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two TiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Ti–O bond distances ranging from 1.97–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.27 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with five LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. There are fifteen inequivalent V+2.60+ sites. In the first V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of V–O bond distances ranging from 2.06–2.17 Å. In the second V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the third V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the fourth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of V–O bond distances ranging from 2.05–2.14 Å. In the fifth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two VO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the sixth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of V–O bond distances ranging from 1.97–2.20 Å. In the seventh V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of V–O bond distances ranging from 2.00–2.15 Å. In the eighth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.14–2.21 Å. In the ninth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 2.14–2.22 Å. In the tenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 2.14–2.20 Å. In the eleventh V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of V–O bond distances ranging from 1.96–2.20 Å. In the twelfth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of V–O bond distances ranging from 2.06–2.14 Å. In the thirteenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two TiO6 octahedra, corners with three VO6 octahedra, edges with two TiO6 octahedra, edges with three VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of V–O bond distances ranging from 1.95–2.20 Å. In the fourteenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of V–O bond distances ranging from 2.09–2.15 Å. In the fifteenth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with two VO6 octahedra, edges with two L

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cu2Ni5O12 by Materials Project

Li3Ni5Cu2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.01–2.30 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 CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.00–2.27 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, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.03–2.30 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, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.04–2.28 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 CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Li–O bond distances ranging from 1.99–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CuO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. 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 two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Li–O bond distances ranging from 2.02–2.19 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 two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. There are fifteen inequivalent Ni+3.60+ sites. In the first Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Ni–O bond distances ranging from 1.99–2.11 Å. In the second Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Ni–O bond distances ranging from 1.98–2.10 Å. In the third Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ni–O bond distances ranging from 2.02–2.09 Å. In the fourth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Ni–O bond distances ranging from 1.89–2.15 Å. In the fifth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ni–O bond distances ranging from 1.89–2.13 Å. In the sixth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ni–O bond distances ranging from 1.86–1.97 Å. In the seventh Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. In the eighth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ni–O bond distances ranging from 1.85–1.99 Å. In the ninth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.90–2.17 Å. In the tenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two NiO6 octahedra, edges with three equivalent CuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Ni–O bond distances ranging from 1.89–1.97 Å. In the eleventh Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Ni–O bond distances ranging from 1.95–2.15 Å. In the twelfth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Ni–O bond distances ranging from 1.89–2.16 Å. In the thirteenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Ni–O bond distances ranging from 1.89–2.15 Å. In the fourteenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Ni–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Ni+3.60+ site, Ni+3.60+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CuO6 octahedra, corners with three NiO6 octahedra, edges with two CuO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Ni–O bond distances ranging from 1.90–2.13 Å. There are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Cu–O bond distances ranging from 1.84–2.42 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Cu–O bond distances ranging from 1.84–2.38 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with five LiO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Cu–O bond distances ranging from 1.84–2.41 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cu–O bond distances ranging from 1.84–2.46 Å. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt ang

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li15Zr7(Cu3O14)2 by Materials Project

Li15Zr7(Cu3O14)2 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 2.03–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–O bond distances ranging from 2.10–2.64 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.07–2.70 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.05–2.50 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.42 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.09–2.58 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.07–2.32 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, edges with four ZrO6 octahedra, and edges with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.09–2.49 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Li–O bond distances ranging from 2.11–2.34 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CuO6 octahedra, corners with four LiO6 octahedra, edges with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.09–2.41 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two ZrO6 octahedra, corners with four LiO6 octahedra, edges with two CuO6 octahedra, edges with four ZrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.11–2.43 Å. There are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with two CuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Zr–O bond distances ranging from 2.09–2.17 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Zr–O bond distances ranging from 2.07–2.17 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Zr–O bond distances ranging from 2.08–2.15 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with three CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Zr–O bond distances ranging from 2.09–2.16 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with three CuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two LiO6 octahedra, corners with four ZrO6 octahedra, edges with four CuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Zr–O bond distances ranging from 2.11–2.14 Å. There are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.93–2.44 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two LiO6 octahedra, corners with four CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Cu–O bond distances ranging from 2.03–2.32 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Cu–O bond distances ranging from 1.99–2.33 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Cu–O bond distances ranging from 2.04–2.33 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two LiO6 octahedra, corners with four CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Cu–O bond distances ranging from 1.98–2.40 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three LiO6 octahedra, corners with three CuO6 octahedra, edges with four ZrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.32 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Zr4+, and one Cu+2.17+ atom to form OLi4ZrCu octahedra that share corners with six OLi3ZrCu2 octahedra and edges with twelve OLi4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the second O2- site, O2- is bonded to three Li1+, two Zr4+, and one Cu+2.17+ atom to form a mixture of edge and corner-sharing OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three Li1+, one Zr4+, and two Cu+2.17+ atoms to form OLi3ZrCu2 octahedra that share corners with six OLi3ZrCu2 octahedra and edges with twelve OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fourth O2- site, O2- is bonded to three Li1+, one Zr4+, and two Cu+2.17+ atoms to form OLi3ZrCu2 octahedra that share corners with six OLi3ZrCu2 octahedra and edges with twelve OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fifth O2- site, O2- is bonded to three Li1+, two Zr4+, and one Cu+2.17+ atom to form a mixture of edge and corner-sharing OLi3Zr2Cu octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to four Li1+ and two Zr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnCrO4 by Materials Project

Li2CrMnO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five MnO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.12–2.23 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 CrO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.10–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CrO6 octahedra, edges with two CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with four CrO6 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 2.12–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with four CrO6 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 2.02–2.34 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with four CrO6 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 2.13–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. There are six inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. In the fifth Mn2+ site, Mn2+ 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 CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.23 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3Mn2Cr octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3MnCr2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3MnCr2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3MnCr2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to three Li1+ and three Cr4+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form a mixture of corner and edge-sharing OLi3MnCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3Mn2Cr octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3MnCr2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifteenth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CoNi3O8 by Materials Project

Li3CoNi3O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.93–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.92–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.93–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with two NiO6 octahedra, edges with four LiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Li–O bond distances ranging from 1.92–2.19 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NiO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six NiO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. There are six inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Ni–O bond distances ranging from 1.91–2.11 Å. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. In the third Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Ni–O bond distances ranging from 1.90–2.11 Å. In the fourth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Ni–O bond distances ranging from 1.91–2.11 Å. In the fifth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Ni–O bond distances ranging from 1.91–2.10 Å. In the sixth Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two LiO6 octahedra, edges with four NiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–53°. There are a spread of Ni–O bond distances ranging from 1.91–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the second O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+3.33+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni+3.33+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form edge-sharing OLi3Ni3 octahedra. In the twelfth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Ni+3.33+ atoms to form edge-sharing OLi3Ni3 octahedra. In the fourteenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 square pyramids that share corners with two OLi2CoNi2 square pyramids, corners with seven OLi2CoNi2 trigonal bipyramids, edges with two equivalent OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, one Co3+, and two Ni+3.33+ atoms to form distorted OLi2CoNi2 trigonal bipyramids that share corners with seven OLi2CoNi2 square pyramids, corners with two OLi2CoNi2 trigonal bipyramids, edges with two OLi3Ni3 octahedra, edges with two OLi2CoNi2 square pyramids, and edges with two OLi2CoNi2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Co3Ni7O20 by Materials Project

Li10Co3Ni7O20 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.09–2.15 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CoO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.07–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, edges with three CoO6 octahedra, edges with three NiO6 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 2.06–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, edges with three CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, edges with three CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four NiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six NiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CoO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four NiO6 octahedra, edges with three CoO6 octahedra, edges with three NiO6 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 2.06–2.16 Å. There are three inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. There are seven inequivalent Ni+2.57+ sites. In the first Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ni–O bond distances ranging from 1.91–2.17 Å. In the second Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. In the third Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. In the fourth Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Ni–O bond distances ranging from 1.92–2.13 Å. In the fifth Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 1.91–2.08 Å. In the sixth Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. In the seventh Ni+2.57+ site, Ni+2.57+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Ni–O bond distances ranging from 1.90–2.18 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form a mixture of edge and corner-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni+2.57+ atom to form a mixture of edge and corner-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form OLi3CoNi2 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co2Ni octahedra and edges with twelve OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni+2.57+ atom to form a mixture of edge and corner-sharing OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni+2.57+ atom to form OLi3Co2Ni octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form OLi3CoNi2 octahedra that share corners with six OLi3CoNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form a mixture of edge and corner-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form OLi3CoNi2 octahedra that share corners with six OLi3CoNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Co4+, and one Ni+2.57+ atom to form OLi3Co2Ni octahedra that share corners with six OLi3CoNi2 octahedra and edges with twelve OLi3Co2Ni octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Co4+, and two equivalent Ni+2.57+ atoms to form a mixture of edge and corner-sharing OLi3CoNi2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co2Ni octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co2Ni octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3CoNi2 octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighteenth O2- site, O2- is bonded to three Li1+ and three Ni+2.57+ atoms to form OLi3Ni3 octahedra that share corners with six OLi3Co2Ni octahedra and edges with twelve OLi3Ni3 octahedra. The corner-sharing

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Fe5O12 by Materials Project

Li6Fe5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Li–O bond distances ranging from 2.02–2.33 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Li–O bond distances ranging from 2.05–2.30 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Li–O bond distances ranging from 2.07–2.21 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.08–2.25 Å. In the seventh Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of Li–O bond distances ranging from 2.03–2.45 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Li–O bond distances ranging from 2.09–2.28 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Fe–O bond distances ranging from 1.90–2.10 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Fe–O bond distances ranging from 1.91–2.05 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Fe–O bond distances ranging from 1.85–2.05 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five LiO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Fe–O bond distances ranging from 1.89–1.94 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi2Fe3 square pyramids, edges with five OLi3Fe3 octahedra, and edges with three OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the second O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi2Fe3 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the third O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi2Fe3 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the fourth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, corners with three OLi2Fe3 square pyramids, edges with six OLi3Fe3 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–14°. In the fifth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, corners with three OLi2Fe3 square pyramids, edges with six OLi3Fe3 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the sixth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the seventh O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with three OLi3Fe3 octahedra, corners with six OLi2Fe3 square pyramids, edges with five OLi3Fe3 octahedra, and edges with three OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the eighth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 2–14°. In the ninth O site, O is bonded to three Li and two Fe atoms to form OLi3Fe2 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi3Fe2 square pyramids, edges with five OLi4Fe2 octahedra, and edges with three OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the tenth O site, O is bonded to three Li and two Fe atoms to form OLi3Fe2 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi2Fe3 square pyramids, edges with five OLi4Fe2 octahedra, and edges with three OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. In the eleventh O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the twelfth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with six OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the thirteenth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi3Fe2 square pyramids, edges with seven OLi4Fe2 octahedra, and edges with five OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. In the fourteenth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi2Fe3 square pyramids, edges with six OLi4Fe2 octahedra, and edges with two OLi2Fe3 square pyramids. The corner-sharing octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Co9O17 by Materials Project

Li9Co9O17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CoO6 octahedra, corners with three CoO5 square pyramids, edges with four LiO6 octahedra, edges with five CoO6 octahedra, an edgeedge with one CoO5 square pyramid, and edges with two LiO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 2.10–2.30 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with four CoO6 octahedra, corners with two LiO5 square pyramids, corners with three CoO5 square pyramids, edges with three CoO6 octahedra, edges with four LiO6 octahedra, and an edgeedge with one CoO5 square pyramid. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 1.98–2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, corners with two CoO5 square pyramids, edges with three LiO6 octahedra, edges with four CoO6 octahedra, edges with two CoO5 square pyramids, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four CoO5 square pyramids, edges with four LiO6 octahedra, edges with five CoO6 octahedra, an edgeedge with one CoO5 square pyramid, and edges with two LiO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with five CoO6 octahedra, corners with two LiO5 square pyramids, corners with two CoO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 1.96–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, edges with three CoO6 octahedra, edges with five LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with three CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three CoO6 octahedra, corners with two LiO5 square pyramids, corners with four CoO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. There are nine inequivalent Co+2.78+ sites. In the first Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with three LiO6 octahedra, edges with five CoO6 octahedra, an edgeedge with one CoO5 square pyramid, and edges with three LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.98–2.08 Å. In the second Co+2.78+ site, Co+2.78+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with five LiO6 octahedra, corners with two LiO5 square pyramids, corners with two CoO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 1.88–2.06 Å. In the third Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with four LiO5 square pyramids, edges with four CoO6 octahedra, edges with five LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two CoO5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Co–O bond distances ranging from 2.00–2.08 Å. In the fourth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with two LiO5 square pyramids, edges with three CoO6 octahedra, edges with four LiO6 octahedra, edges with two LiO5 square pyramids, and edges with three CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 1.96–2.10 Å. In the fifth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the sixth Co+2.78+ site, Co+2.78+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with four LiO6 octahedra, corners with two CoO5 square pyramids, corners with three LiO5 square pyramids, edges with three LiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the seventh Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO6 octahedra, corners with three LiO5 square pyramids, edges with four CoO6 octahedra, edges with five LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.99–2.12 Å. In the eighth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five LiO6 octahedra, a cornercorner with one LiO5 square pyramid, edges with four LiO6 octahedra, edges with four CoO6 octahedra, edges with two LiO5 square pyramids, and edges with two CoO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the ninth Co+2.78+ site, Co+2.78+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with three LiO6 octahedra, corners with two CoO5 square pyramids, corners with four LiO5 square pyramids, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Co–O bond distances ranging from 2.01–2.07 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Co+2.78+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Nb2S9 by Materials Project

Li8Nb2S9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with two equivalent NbS6 octahedra, corners with four LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with two NbS6 octahedra, an edgeedge with one LiS5 square pyramid, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–S bond distances ranging from 2.49–2.77 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three NbS6 octahedra, edges with four LiS6 octahedra, edges with three LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.49–2.77 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two NbS6 octahedra, edges with four LiS6 octahedra, edges with four LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–S bond distances ranging from 2.49–2.72 Å. In the fourth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with six LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with three NbS6 octahedra, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with three NbS6 octahedra, corners with two LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two equivalent NbS6 octahedra, edges with three LiS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–S bond distances ranging from 2.45–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS6 octahedra, corners with four LiS5 square pyramids, corners with four LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with three NbS6 octahedra, edges with two LiS5 square pyramids, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–S bond distances ranging from 2.49–2.70 Å. In the seventh Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–S bond distances ranging from 2.44–2.62 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–S bond distances ranging from 2.44–2.65 Å. In the ninth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Li–S bond distances ranging from 2.47–2.60 Å. In the tenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with five LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, edges with four NbS6 octahedra, and edges with three LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–S bond distances ranging from 2.49–2.66 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share corners with three NbS6 octahedra, corners with two LiS5 square pyramids, corners with four LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with two equivalent NbS6 octahedra, edges with three LiS5 square pyramids, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Li–S bond distances ranging from 2.47–2.68 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS6 octahedra, corners with two equivalent LiS6 octahedra, corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three LiS6 octahedra, edges with three NbS6 octahedra, and edges with two LiS5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–S bond distances ranging from 2.47–2.64 Å. In the thirteenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with six LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with three NbS6 octahedra, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Li–S bond distances ranging from 2.50–2.75 Å. In the fourteenth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NbS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with two NbS6 octahedra, edges with four LiS6 octahedra, edges with four LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–S bond distances ranging from 2.49–2.86 Å. In the fifteenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two LiS6 octahedra, corners with two equivalent NbS6 octahedra, corners with four LiS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, edges with two NbS6 octahedra, an edgeedge with one LiS5 square pyramid, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of Li–S bond distances ranging from 2.49–2.81 Å. In the sixteenth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four LiS5 square pyramids, corners with two LiS5 trigonal bipyramids, edges with three NbS6 octahedra, edges with four LiS6 octahedra, edges with three LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.54–2.73 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with three NbS6 octahedra, a cornercorner with one LiS5 square pyramid, corners with two equivalent LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with seven LiS5 square pyramids, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Nb–S bond distances ranging from 2.31–2.88 Å. In the second Nb5+ site, Nb5+ is bonded to six S2- atoms to form NbS6 octahedra that share a cornercorner with one NbS6 octahedra, corners with two equivalent LiS6 octahedra, corners with three LiS5 square pyramids, an edgeedge with one NbS6 octahedra, edges with three LiS6 octahedra, edges with six LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Nb–S bond distances ranging from 2.34–2.73 Å. In the third Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with three NbS6 octahedra, a cornercorner with one LiS5 square pyramid, edges with three LiS6 octahedra, edges with seven LiS5 square pyramids, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Nb–S bond distances ranging from 2.31–3.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S2- atoms to form distorted NbS6 octahedra that share a cornercorner with one NbS6 octahedra, corners with three LiS5 square pyramids, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one NbS6 octahedra, edges with two LiS6 octahedra, edges with six LiS5 square pyramids, and edges with three LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Nb–S bond distances ranging from 2.30–2.89 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form SLi5Nb octahedra that share corners with six SLi4Nb2 octahedra and edges with ten SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the second S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 11–22°. In the third S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–20°. In the fourth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 1–22°. In the fifth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–13°. In the sixth S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form a mixture of edge and corner-sharing SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the seventh S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. In the eighth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. In the ninth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form a mixture of distorted edge and corner-sharing SLi4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the tenth S2- site, S2- is bonded to four Li1+ and two Nb5+ atoms to form distorted SLi4Nb2 octahedra that share corners with four SLi4Nb2 octahedra, corners with two equivalent SLi5Nb pentagonal pyramids, and edges with ten SLi5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–14°. In the eleventh S2- site, S2- is bonded to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Cr5O12 by Materials Project

Li6Cr5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Li–O bond distances ranging from 2.02–2.31 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Li–O bond distances ranging from 2.07–2.31 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, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.09–2.30 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, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.03–2.32 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 five CrO6 octahedra, edges with five CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.03–2.25 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 CrO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.05–2.29 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.09–2.22 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 five CrO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five CrO6 octahedra, edges with five LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. There are ten inequivalent Cr+3.60+ sites. In the first Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the second Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Cr–O bond distances ranging from 1.98–2.02 Å. In the third Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the fourth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the fifth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the sixth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the seventh Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Cr–O bond distances ranging from 1.85–2.06 Å. In the eighth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Cr–O bond distances ranging from 1.86–2.02 Å. In the ninth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Cr–O bond distances ranging from 1.86–2.00 Å. In the tenth Cr+3.60+ site, Cr+3.60+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Cr+3.60+ atoms to form OLi2Cr3 square pyramids that share corners with three OLi3Cr3 octahedra, corners with six OLi3Cr2 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the second O2- site, O2- is bonded to two Li1+ and three Cr+3.60+ atoms to form OLi2Cr3 square pyramids that share corners with three OLi3Cr3 octahedra, corners with six OLi3Cr2 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the third O2- site, O2- is bonded to three Li1+ and three Cr+3.60+ atoms to form OLi3Cr3 octahedra that share corners with three OLi3Cr3 octahedra, corners with three OLi3Cr2 square pyramids, edges with seven OLi3Cr3 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 0–6°. In the fourth O2- site, O2- is bonded to three Li1+ and two Cr+3.60+ atoms to form OLi3Cr2 square pyramids that share corners with three OLi4Cr2 octahedra, corners with six OLi2Cr3 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. In the fifth O2- site, O2- is bonded to three Li1+ and two Cr+3.60+ atoms to form OLi3Cr2 square pyramids that share corners with three OLi4Cr2 octahedra, corners with six OLi2Cr3 square pyramids, edges with six OLi4Cr2 octahedra, and edges with two OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the sixth O2- site, O2- is bonded to three Li1+ and three Cr+3.60+ atoms to form OLi3Cr3 octahedra that share corners with three OLi3Cr3 octahedra, corners with three OLi2Cr3 square pyramids, edges with seven OLi4Cr2 octahedra, and edges with five OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the seventh O2- site, O2- is bonded to two Li1+ and three Cr+3.60+ atoms to form OLi2Cr3 square pyramids that share corners with three OLi3Cr3 octahedra, corners with six OLi2Cr3 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 3–6°. In the eighth O2- site, O2- is bonded to two Li1+ and three Cr+3.60+ atoms to form OLi2Cr3 square pyramids that share corners with three OLi3Cr3 octahedra, corners with six OLi2Cr3 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi2Cr3 square pyramids. The corner-sharing octahedra tilt angles range from 3–11°. In the ninth O2- site, O2- is bonded to four Li1+ and two Cr+3.60+ atoms to form OLi4Cr2 octahedra that share corners with three OLi4Cr2 octahedra, corners with three OLi3Cr2 square pyramids, edges with seven OLi4Cr2 octahedra, and edges with five OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the tenth O2- site, O2- is bonded to four Li1+ and two Cr+3.60+ atoms to form OLi4Cr2 octahedra that share corners with three OLi4Cr2 octahedra, corners with three OLi3Cr2 square pyramids, edges with seven OLi3Cr3 octahedra, and edges with five OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 5–11°. In the eleventh O2- site, O2- is bonded to three Li1+ and two Cr+3.60+ atoms to form OLi3Cr2 square pyramids that share corners with three OLi4Cr2 octahedra, corners with six OLi3Cr2 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the twelfth O2- site, O2- is bonded to three Li1+ and two Cr+3.60+ atoms to form OLi3Cr2 square pyramids that share corners with three OLi4Cr2 octahedra, corners with six OLi3Cr2 square pyramids, edges with six OLi3Cr3 octahedra, and edges with two OLi3Cr2 square pyramids. The corner-sharing octahedra tilt angles range from 7–13°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Cr+3.60+ atoms to form OLi3Cr3 octahedra that share corners with three OLi4Cr2 octahedra, corners with three OLi3Cr2 square pyramids, edges with six OLi3Cr3 octahedra, and edges wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5MnV3O8 by Materials Project

Li5V3MnO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.10–2.40 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the fifteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. In the sixteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.41 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.10–2.39 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four VO6 octahedra, an edgeedge with one MnO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.09–2.39 Å. In the twentieth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.88 Å. There are twelve inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.04–2.12 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.06–2.12 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.05–2.12 Å. In the ninth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.06–2.11 Å. In the tenth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.05–2.11 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of V–O bond distances ranging from 2.04–2.13 Å. In the twelfth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two MnO6 octahedra, edges with four VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.06–2.09 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are four shorter (2.22 Å) and two longer (2.23 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mn–O bond distances ranging from 2.21–2.23 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are five shorter (2.22 Å) and one longer (2.23 Å) Mn–O bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 2.21–2.23 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V3+, and one Mn2+ atom to form distorted OLi3MnV2 octahedra that share corners with seven OLi3V3 octahedra and edges with ten OLi3MnV2 octahedra. The corner-sharing octahedra tilt

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li32Mn5Cr11O48 by Materials Project

Li32Cr11Mn5O48 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.25 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.10–2.12 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three CrO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CrO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. There are seven inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.97 Å. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the fourth Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. In the fifth Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Cr–O bond distances ranging from 1.93–1.98 Å. In the sixth Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the seventh Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.92–1.97 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the second O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O site, O is bonded to four Li and two Cr atoms to form a mixture of edge and corner-sharing OLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O site, O is bonded to four Li, one Cr, and one Mn atom to form a mixture of edge and corner-sharing OLi4MnCr octahedra. T

36 MATERIALS SCIENCE↗