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DOE OSTI2020

Materials Data on Li4TiMn8O18 by Materials Project

Li4TiMn8O18 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 in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.59 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.38 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.18 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.24–2.65 Å. In the seventh Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.24–2.64 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.12 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. There are sixteen inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There is two shorter (1.92 Å) and four longer (1.95 Å) Mn–O bond length. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Mn–O bond distances ranging from 1.96–2.08 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.05 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–65°. There are four shorter (1.97 Å) and one longer (2.11 Å) Mn–O bond lengths. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.95–2.05 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–65°. There are four shorter (1.97 Å) and one longer (2.11 Å) Mn–O bond lengths. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with six OLiMn3 trigonal pyramids and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form OLi2Mn3 square pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, edges with two equivalent OLi2Mn3 square pyramids, an edgeedge with one OLi2Mn3 trigonal bipyramid, and edges with two equivalent OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form OLiMn3 trigonal pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with two equivalent OLi2Mn3 square pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form OLiMn3 trigonal pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, corners with two equivalent OLiMn3 trigonal pyramids, and edges with two equivalent OLi2Mn3 square pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form OLi2Mn3 square pyramids that share corners with two equivalent OLi2Mn3 trigonal bipyramids, edges with two equivalent OLi2Mn3 square pyramids, an edgeedge with one OLi2Mn3 trigonal bipyramid, and edges with two equivalent OLiMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLi2Ti2Mn trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form distorted OLi2Mn3 trigonal bipyramids that share corners with six OLiMn3 trigonal pyramids and edges with two equivalent OLi2Mn3 trigonal bipyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Mn+3.50+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Mn+3.50+ atom to form distorted OLi2Ti2Mn trigonal bipyramids that share corners with four OLiMn3 trigonal pyramids and edges with two equivalent OLi2Ti2Mn trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with four OLi2Mn3 trigonal bipyramids and corners with two equivalent OLiMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Mn+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.04–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Li–O bond distances ranging from 2.03–2.40 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.12–2.20 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 six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.11–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.19 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.97–2.09 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Co–O bond distances ranging from 2.01–2.07 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 2.02–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the tenth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4Fe5O18 by Materials Project

Li4Ti4Fe5O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–75°. There are a spread of Li–O bond distances ranging from 2.12–2.45 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.14–2.51 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the fourth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–73°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the fifth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–79°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.14–2.47 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.15–2.47 Å. In the eighth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–75°. There are a spread of Li–O bond distances ranging from 2.08–2.36 Å. There are eight inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.09 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 four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.22 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.59 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the fifth Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with four FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the tenth Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four TiO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are thirty-six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe atoms. In the third O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms. In the fourth O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2TiFe2 trigonal bipyramids. In the fifth O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Ti and one Fe atom. In the seventh O site, O is bonded to two equivalent Li and three Fe atoms to form a mixture of edge and corner-sharing OLi2Fe3 square pyramids. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Ti and two equivalent Fe atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the tenth O site, O is bonded to two Li, one Ti, and two equivalent Fe atoms to form distorted OLi2TiFe2 trigonal bipyramids that share corners with two equivalent OLi2TiFe2 trigonal bipyramids, edges with two equivalent OLi2Fe3 square pyramids, and edges with four OLi2Fe3 trigonal bipyramids. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Ti, and two equivalent Fe atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Ti atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ti and two equivalent Fe atoms. In the fourteenth O site, O is bonded to two equivalent Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with two equivalent OLi2Fe3 square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, edges with three OLi2Fe3 square pyramids, and edges with two equivalent OLi2TiFe2 trigonal bipyramids. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Ti and one Fe atom. In the sixteenth O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2Fe3 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with five OLi2TiFe2 trigonal bipyramids. In the seventeenth O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two equivalent Ti atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Fe atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the twenty-first O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms. In the twenty-second O site, O is bonded to two equivalent Li and three Ti atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2Ti3 trigonal bipyramids. In the twenty-third O site, O is bonded to two equivalent Li and three Fe atoms to form distorted OLi2Fe3 tr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn2(Fe2O9)2 by Materials Project

Li4Ti3Mn2(Fe2O9)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–76°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.30–2.75 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–78°. There are a spread of Li–O bond distances ranging from 2.12–2.44 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.67 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.87–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent MnO6 octahedra, edges with four FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four FeO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–64°. There is one shorter (1.96 Å) and four longer (2.01 Å) Fe–O bond length. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent MnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+4.50+ and two equivalent Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn+4.50+ and two equivalent Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLiMn2Fe trigonal pyramids and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe+2.75+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn+4.50+, and one Fe+2.75+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLi2Ti2Mn trigonal bipyramids and corners with two equivalent OLiMn2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn+4.50+, and one Fe+2.75+ atom to form a mixture of corner and edge-sharing OLi2Mn2Fe square pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Mn+4.50+, and two equivalent Fe+2.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Fe+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Mn+4.50+ atom to form distorted OLi2Ti2Mn trigonal bipyramids that share corners with two equivalent OLiMn2Fe trigonal pyramids and edges with two equivalent OLi2Ti2Mn trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Fe+2.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Ti4+, and one Fe+2.75+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn+4.50+, and one Fe+2.75+ atom to form a mixture of corner and edge-sharing OLi2Mn2Fe square pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Ti4+, and two equivalent Fe+2.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, and two equivalent Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.05–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.09–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.14–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. 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 corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (1.97 Å) and two longer (2.22 Å) Mn–O bond lengths. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.99–2.11 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.94–2.18 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Co–O bond distances ranging from 1.99–2.10 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Co–O bond distances ranging from 2.02–2.10 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 2.02–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–O bond distances ranging from 1.95–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.11–2.18 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 six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.09–2.15 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.96–2.10 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 2.01–2.09 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Co–O bond distances ranging from 2.01–2.09 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.01 Å) and two longer (2.07 Å) Co–O bond lengths. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 2.00–2.10 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.00–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.10–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 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 six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Mn–O bond distances ranging from 1.94–2.17 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 2.00–2.12 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Co–O bond distances ranging from 2.02–2.10 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.93–2.20 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.93–2.21 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Co–O bond distances ranging from 2.03–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.13–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.13–2.16 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 six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Li–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 2.01–2.08 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 2.00–2.08 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Co–O bond distances ranging from 2.03–2.10 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.95–2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the second O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiV4Cr4O18 by Materials Project

Li4TiV4Cr4O18 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–81°. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.83 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with four VO6 octahedra, edges with two VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–82°. There are a spread of Li–O bond distances ranging from 2.13–2.41 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.50 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.92–2.12 Å. There are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, edges with four CrO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the second V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.88–2.11 Å. In the third V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CrO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the fourth V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four CrO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. There are four inequivalent Cr+2.75+ sites. In the first Cr+2.75+ site, Cr+2.75+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent CrO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. In the second Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent CrO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. In the third Cr+2.75+ site, Cr+2.75+ is bonded to five O2- atoms to form distorted CrO5 square pyramids that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent CrO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. In the fourth Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent CrO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.25+ and two equivalent Cr+2.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.25+ and two equivalent Cr+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V+4.25+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with two equivalent OLi2Cr3 trigonal bipyramids and edges with three OLi2V3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+2.75+ atoms to form distorted OLi2Cr3 trigonal bipyramids that share a cornercorner with one OLi2V2Cr square pyramid, corners with two equivalent OLi2V3 trigonal bipyramids, and edges with three OLi2V3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi2V2Cr square pyramids, a cornercorner with one OLi2Cr3 trigonal bipyramid, and edges with three OLi2V2Cr square pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one V+4.25+, and two equivalent Cr+2.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent V+4.25+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+4.25+, and two equivalent Cr+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent V+4.25+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+4.25+ atom to form distorted OLi2Ti2V trigonal bipyramids that share corners with two equivalent OLi2Cr3 trigonal bipyramids and edges with five OLi2Ti2V trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+2.75+ atoms to form distorted OLi2Cr3 trigonal bipyramids that share a cornercorner with one OLi2V2Cr square pyramid, corners with two equivalent OLi2Ti2V trigonal bipyramids, and edges with five OLi2Ti2V trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+4.25+, and one Cr+2.75+ atom to form OLi2V2Cr square pyramids that share corners with two equivalent OLi2V2Cr square pyramids, a cornercorner with one OLi2Cr3 trigonal bipyramid, edges with three OLi2V2Cr square pyramids, and edges with two equivalent OLi2TiCr2 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.25+ and two equivalent Cr+2.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.25+ atoms. In the eighteenth O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Cr+2.75+ atoms to form distorted OLi2TiCr2 trigonal bipyramids that share corners with two equivalent OLi2TiCr2 trigonal bipyramids, edges with two equivalent OLi2V2Cr square pyramids, and edges with four OLi2Cr3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Mo3W5O24 by Materials Project

K4Na4W5Mo3O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five WO6 octahedra. There are a spread of K–O bond distances ranging from 2.78–2.91 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.90 Å. There are five inequivalent W+4.40+ sites. In the first W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.95–2.07 Å. In the second W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. In the third W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the fourth W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the fifth W+4.40+ site, W+4.40+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.90–2.09 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.14 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 1.98–2.10 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mo–O bond distances ranging from 2.00–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms to form distorted OK2Na2W2 octahedra that share corners with twelve OK4MoW octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with three OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with six OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with five OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+4.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+4.40+, and one Mo6+ atom to form a mixture of distorted corner and face-sharing OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to four equivalent K1+ and two W+4.40+ atoms to form distorted OK4W2 octahedra that share corners with sixteen OK4Mo2 octahedra, edges with four OK4MoW octahedra, and faces with two equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.40+ atoms. In the eleventh O2- site, O2- is bonded to four equivalent K1+, one W+4.40+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twelve OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W+4.40+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded to four equivalent K1+ and two W+4.40+ atoms to form distorted OK4W2 octahedra that share corners with twelve OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with four OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+4.40+ atoms. In the fifteenth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK4MoW octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixteenth O2- site, O2- is bonded to four equivalent Na1+ and two Mo6+ atoms to form distorted ONa4Mo2 octahedra that share corners with six OK4Mo2 octahedra and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–57°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2Ni9 by Materials Project

ZrTi2Ni9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with six equivalent ZrNi12 cuboctahedra, corners with twelve NiZrTi3Ni8 cuboctahedra, edges with eighteen NiZr2Ti2Ni8 cuboctahedra, faces with eight equivalent TiNi12 cuboctahedra, and faces with twelve NiZr2Ti2Ni8 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.64 Å) Zr–Ni bond lengths. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six NiZr2Ti2Ni8 cuboctahedra, corners with nine equivalent TiNi12 cuboctahedra, edges with twenty-one NiZr2Ti2Ni8 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with twelve NiZr2Ti2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.63 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the second Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZr2Ti2Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the fourth Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the fifth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å. In the sixth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the eighth Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the ninth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Mo5(WO8)3 by Materials Project

K4Na4Mo5(WO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, faces with three WO6 octahedra, and faces with five MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.89 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with three WO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.87 Å. There are three inequivalent W+3.33+ sites. In the first W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.07 Å. In the second W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the third W+3.33+ site, W+3.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.95 Å) and one longer (1.97 Å) W–O bond length. There are five inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.07–2.12 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.08 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.02–2.10 Å. In the fourth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.08 Å. In the fifth Mo6+ site, Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.93–1.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two W+3.33+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4Mo2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4W2 octahedra, edges with two equivalent OK2Na2Mo2 octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with fourteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the fifth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4MoW octahedra, edges with four OK2Na2MoW octahedra, and faces with four OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the sixth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with fourteen OK4MoW octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W+3.33+, and one Mo6+ atom to form distorted OK2Na2MoW octahedra that share corners with eighteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with four OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo6+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with fourteen OK4W2 octahedra, edges with four OK2Na2MoW octahedra, and faces with six OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to four equivalent K1+ and two W+3.33+ atoms to form distorted OK4W2 octahedra that share corners with twenty OK4Mo2 octahedra, edges with four OK4Mo2 octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W+3.33+ atoms. In the eleventh O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with sixteen OK4MoW octahedra, edges with four OK4W2 octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded to four equivalent K1+, one W+3.33+, and one Mo6+ atom to form distorted OK4MoW octahedra that share corners with twenty OK4Mo2 octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one W+3.33+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded to four equivalent K1+ and two Mo6+ atoms to form distorted OK4Mo2 octahedra that share corners with sixteen OK4W2 octahedra, edges with four OK4Mo2 octahedra, and faces with eight OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.13–2.19 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.13–2.28 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.25 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. There are four 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 six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.02 Å) and two longer (2.11 Å) Co–O bond lengths. 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 six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.91–2.19 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 six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.91–2.19 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Co–O bond distances ranging from 1.99–2.12 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the eleventh O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the thirteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourteenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Ti12O24 by Materials Project

Li7Ti12O24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Li–O bond distances ranging from 2.00–2.38 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Li–O bond distances ranging from 2.00–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Li–O bond distances ranging from 2.00–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Li–O bond distances ranging from 2.00–2.43 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two TiO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 2.01–2.36 Å. There are twelve inequivalent Ti+3.42+ sites. In the first Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.98–2.14 Å. In the second Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. In the third Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.95–2.15 Å. In the fourth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ti–O bond distances ranging from 2.01–2.07 Å. In the fifth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. In the sixth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.99–2.13 Å. In the seventh Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the eighth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ti–O bond distances ranging from 2.00–2.09 Å. In the ninth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ti–O bond distances ranging from 2.00–2.08 Å. In the tenth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the eleventh Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four TiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are a spread of Ti–O bond distances ranging from 1.98–2.13 Å. In the twelfth Ti+3.42+ site, Ti+3.42+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Ti–O bond distances ranging from 2.00–2.12 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Ti+3.42+ atoms to form OLi3Ti3 octahedra that share corners with four equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, edges with two equivalent OLi3Ti3 octahedra, and edges with six OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share corners with four equivalent OLi2Ti3 square pyramids, edges with six OLi3Ti3 octahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share corners with four equivalent OLi2Ti3 square pyramids, edges with six OLi3Ti3 octahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Ti+3.42+ atoms to form OLi3Ti3 octahedra that share corners with four equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, edges with two equivalent OLi3Ti3 octahedra, and edges with six OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi3Ti3 octahedra, corners with four equivalent OLi2Ti3 square pyramids, and edges with four equivalent OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi3Ti3 octahedra, corners with four equivalent OLi2Ti3 square pyramids, and edges with four equivalent OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share corners with four equivalent OLi2Ti3 square pyramids, edges with six OLi3Ti3 octahedra, and edges with two equivalent OLi2Ti3 square pyramids. In the twelfth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form a mixture of edge and corner-sharing OLi2Ti3 square pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti+3.42+ atoms. In the fifteenth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Ti+3.42+ atoms to form OLi3Ti3 octahedra that share corners with four equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, edges with two equivalent OLi3Ti3 octahedra, and edges with six OLi2Ti3 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the seventeenth O2- site, O2- is bonded to three Li1+ and three Ti+3.42+ atoms to form OLi3Ti3 octahedra that share corners with four equivalent OLi3Ti3 octahedra, a cornercorner with one OLi2Ti3 square pyramid, edges with two equivalent OLi3Ti3 octahedra, and edges with six OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the eighteenth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the nineteenth O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share a cornercorner with one OLi3Ti3 octahedra, corners with four equivalent OLi2Ti3 square pyramids, and edges with four equivalent OLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the twenty-first O2- site, O2- is bonded in a square co-planar geometry to one Li1+ and three Ti+3.42+ atoms. In the twenty-second O2- site, O2- is bonded to two equivalent Li1+ and three Ti+3.42+ atoms to form OLi2Ti3 square pyramids that share corners with four equivalent OLi2Ti3 square pyramids, ed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiV4(Fe2O9)2 by Materials Project

Li4TiV4(Fe2O9)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent TiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–80°. There are a spread of Li–O bond distances ranging from 2.09–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.63 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.62 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.60 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. There are four inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.91–2.02 Å. In the second V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of V–O bond distances ranging from 1.87–2.13 Å. In the third V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four FeO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–1.99 Å. In the fourth V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four FeO5 square pyramids and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–1.99 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Fe–O bond distances ranging from 1.97–2.03 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent FeO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–67°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent VO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.19 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V+4.25+ and two equivalent Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V+4.25+ and two equivalent Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V+4.25+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with three OLi2V3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Fe+2.75+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2V2Fe square pyramid, corners with two equivalent OLi2V3 trigonal bipyramids, and edges with three OLi2V3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent V+4.25+, and one Fe+2.75+ atom. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+4.25+, and one Fe+2.75+ atom to form OLi2V2Fe square pyramids that share corners with two equivalent OLi2V2Fe square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, and edges with three OLi2V2Fe square pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.25+ and two equivalent Fe+2.75+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two equivalent V+4.25+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V+4.25+, and two equivalent Fe+2.75+ atoms. In the eleventh O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent V+4.25+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+4.25+ atom to form distorted OLi2Ti2V trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2Ti2V trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to two equivalent Li1+ and three Fe+2.75+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2V2Fe square pyramid, corners with two equivalent OLi2Ti2V trigonal bipyramids, and edges with five OLi2Ti2V trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+4.25+, and one Fe+2.75+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent V+4.25+, and one Fe+2.75+ atom to form OLi2V2Fe square pyramids that share corners with two equivalent OLi2V2Fe square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, edges with three OLi2V2Fe square pyramids, and edges with two equivalent OLi2TiFe2 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V+4.25+ and two equivalent Fe+2.75+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.25+ atoms. In the eighteenth O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Fe+2.75+ atoms to form distorted OLi2TiFe2 trigonal bipyramids that share corners with two equivalent OLi2TiFe2 trigonal bipyramids, edges with two equivalent OLi2V2Fe square pyramids, and edges with four OLi2Fe3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Pd9Pb by Materials Project

Pd9Tl2Pb is Uranium Silicide-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are ten inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.88–2.93 Å. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the second Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are two shorter (2.88 Å) and two longer (2.90 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the third Pd site, Pd is bonded to four Pd and four Tl atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four TlPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, and faces with six PdTl2Pd8Pb2 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. There are two shorter (2.84 Å) and two longer (2.87 Å) Pd–Tl bond lengths. In the fourth Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twenty PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with twelve PdTl2Pd8Pb2 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with ten PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.88 Å. All Pd–Tl bond lengths are 2.93 Å. In the fifth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl2Pd8Pb2 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.93 Å. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. In the sixth Pd site, Pd is bonded to eight Pd and four equivalent Pb atoms to form PdPd8Pb4 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, corners with eight PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with twenty PdTl2Pd8Pb2 cuboctahedra, a faceface with one TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with thirteen PdTl2Pd8Pb2 cuboctahedra. All Pd–Pb bond lengths are 2.93 Å. In the seventh Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl2Pd8Pb2 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra. All Pd–Tl bond lengths are 2.93 Å. In the eighth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are two shorter (2.90 Å) and four longer (2.93 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.89 Å. Both Pd–Pb bond lengths are 2.85 Å. In the ninth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.93 Å. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. In the tenth Pd site, Pd is bonded to eight Pd, two equivalent Tl, and two equivalent Pb atoms to form distorted PdTl2Pd8Pb2 cuboctahedra that share corners with twelve PdTl2Pd8Pb2 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd4 cuboctahedra, faces with two equivalent TlPd12 cuboctahedra, faces with two equivalent PbPd12 cuboctahedra, and faces with fourteen PdTl4Pd4 cuboctahedra. There are two shorter (2.84 Å) and two longer (2.85 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.88 Å. Both Pd–Pb bond lengths are 2.90 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with eight TlPd12 cuboctahedra, corners with twelve PdPd8Pb4 cuboctahedra, edges with four equivalent PbPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with nine PdTl2Pd8Pb2 cuboctahedra. In the second Tl site, Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent PbPd12 cuboctahedra, corners with eight equivalent PdTl4Pd4 cuboctahedra, corners with eight TlPd12 cuboctahedra, edges with twenty PdPd8Pb4 cuboctahedra, a faceface with one PbPd12 cuboctahedra, faces with five TlPd12 cuboctahedra, and faces with eight PdTl4Pd8 cuboctahedra. Pb is bonded to twelve Pd atoms to form PbPd12 cuboctahedra that share corners with four equivalent PdTl4Pd8 cuboctahedra, corners with four equivalent TlPd12 cuboctahedra, corners with four equivalent PbPd12 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with twenty PdTl2Pd8Pb2 cuboctahedra, a faceface with one TlPd12 cuboctahedra, faces with four equivalent PbPd12 cuboctahedra, and faces with thirteen PdTl2Pd8Pb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Yb10O18 by Materials Project

SrCa2Yb10O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.06 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. There are twenty inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.79 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.78 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.74 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.81 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.44 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.82 Å. In the seventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the eighth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.40 Å. In the ninth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.25–2.40 Å. In the tenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.41 Å. In the eleventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.24–2.40 Å. In the twelfth Yb3+ site, Yb3+ is bonded to six O2- atoms to form edge-sharing YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. In the thirteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the fourteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Yb–O bond distances ranging from 2.23–2.41 Å. In the fifteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Yb–O bond distances ranging from 2.24–2.40 Å. In the sixteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Yb–O bond distances ranging from 2.24–2.39 Å. In the seventeenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Yb–O bond distances ranging from 2.23–2.43 Å. In the eighteenth Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Yb–O bond distances ranging from 2.23–2.42 Å. In the nineteenth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.54 Å. In the twentieth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.38–2.53 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form OCaYb3 trigonal pyramids that share a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OYb5 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share corners with two equivalent OCa2Yb4 octahedra, a cornercorner with one OYb5 square pyramid, corners with two equivalent OYb5 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 46–50°. In the third O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share a cornercorner with one OYb5 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and an edgeedge with one OCa2Yb3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 trigonal pyramids that share corners with two equivalent OYb6 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with seven OSrYb4 trigonal pyramids, edges with two equivalent OYb5 square pyramids, and edges with two equivalent OYb5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. In the fifth O2- site, O2- is bonded to one Ca2+ and three Yb3+ atoms to form distorted OCaYb3 trigonal pyramids that share corners with two equivalent OCa2Yb4 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with six OCaYb3 trigonal pyramids, edges with two equivalent OCa2Yb3 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–50°. In the sixth O2- site, O2- is bonded to four Yb3+ atoms to form distorted OYb4 trigonal pyramids that share corners with two equivalent OYb6 octahedra, a cornercorner with one OCa2Yb3 square pyramid, corners with two equivalent OCa2Yb3 trigonal bipyramids, corners with seven OSrYb4 trigonal pyramids, edges with two equivalent OYb5 square pyramids, and edges with three OCa2Yb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share a cornercorner with one OYb6 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with four OSr2Yb3 trigonal bipyramids, corners with two equivalent OSrYb4 trigonal pyramids, an edgeedge with one OCa2Yb3 square pyramid, edges with three OSr2Yb3 trigonal bipyramids, and edges with two equivalent OSrYb4 trigonal pyramids. The corner-sharing octahedral tilt angles are 2°. In the ninth O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share a cornercorner with one OCa2Yb4 octahedra, corners with two equivalent OYb5 square pyramids, corners with four OSr2Yb3 trigonal bipyramids, corners with two equivalent OSrYb4 trigonal pyramids, edges with two equivalent OCa2Yb4 octahedra, an edgeedge with one OYb5 square pyramid, edges with three OSr2Yb3 trigonal bipyramids, and edges with two equivalent OSrYb4 trigonal pyramids. The corner-sharing octahedral tilt angles are 3°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the eleventh O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form distorted OSr2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OYb5 trigonal bipyramids, edges with two equivalent OYb6 octahedra, an edgeedge with one OCa2Yb3 square pyramid, and edges with two equivalent OSr2Yb3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms. In the thirteenth O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 trigonal bipyramids that share corners with two equivalent OYb6 octahedra, corners with two equivalent OYb5 square pyramids, corners with four OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OYb5 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OYb6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fourteenth O2- site, O2- is bonded to five Yb3+ atoms to form distorted OYb5 trigonal bipyramids that share corners with two equivalent OYb6 octahedra, corners with two equivalent OYb5 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with four OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OYb5 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OYb6 octahedra. The corner-sharing octahedral tilt angles are 60°. In the fifteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb4 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OCaYb3 trigonal pyramids, edges with three OCa2Yb3 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OCa2Yb4 octahedra. The corner-sharing octahedral tilt angles are 58°. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Yb3+ atoms. In the seventeenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with two equivalent OCaYb3 trigonal pyramids, edges with three OCa2Yb3 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, and edges with three OCaYb3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two equivalent Ca2+ and three Yb3+ atoms to form distorted OCa2Yb3 trigonal bipyramids that share corners with two equivalent OCa2Yb4 octahedra, corners with two equivalent OCa2Yb3 square pyramids, corners with two equivalent OSr2Yb3 trigonal bipyramids, corners with three OSrYb4 trigonal pyramids, edges with three OYb5 square pyramids, edges with two equivalent OCa2Yb3 trigonal bipyramids, edges with three OCaYb3 trigonal pyramids, and a faceface with one OCa2Yb4 octahedra. The cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg6Co by Materials Project

LiMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Co atoms to form LiMg10Co2 cuboctahedra that share corners with four equivalent MgLi2Mg10 cuboctahedra, corners with six equivalent LiMg10Co2 cuboctahedra, edges with four equivalent CoLi2Mg10 cuboctahedra, edges with ten MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Co2 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 2.83–3.22 Å. Both Li–Co bond lengths are 3.00 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Li bond lengths are 3.00 Å. There are a spread of Mg–Mg bond distances ranging from 2.97–3.11 Å. Both Mg–Co bond lengths are 3.03 Å. In the second Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.11 Å. Both Mg–Co bond lengths are 3.03 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with eight MgLi2Mg8Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, faces with six equivalent LiMg10Co2 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are three shorter (3.02 Å) and five longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.25 Å. Both Mg–Co bond lengths are 2.91 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.83–3.25 Å. Both Mg–Co bond lengths are 2.91 Å. In the sixth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent LiMg10Co2 cuboctahedra, corners with six equivalent MgLi2Mg10 cuboctahedra, edges with two equivalent LiMg10Co2 cuboctahedra, edges with twelve MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with six equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.06 Å. In the seventh Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Mg bond lengths are 3.09 Å. Both Mg–Co bond lengths are 3.03 Å. In the eighth Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Co atoms to form distorted MgLi2Mg8Co2 cuboctahedra that share corners with four equivalent CoLi2Mg10 cuboctahedra, corners with fourteen MgLi2Mg8Co2 cuboctahedra, edges with two equivalent CoLi2Mg10 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with eight MgLi2Mg8Co2 cuboctahedra. Both Mg–Li bond lengths are 3.00 Å. There are two shorter (3.01 Å) and two longer (3.09 Å) Mg–Mg bond lengths. Both Mg–Co bond lengths are 3.03 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Li, eight Mg, and two equivalent Co atoms. Both Mg–Co bond lengths are 2.91 Å. Co is bonded to two equivalent Li and ten Mg atoms to form CoLi2Mg10 cuboctahedra that share corners with six equivalent CoLi2Mg10 cuboctahedra, corners with twelve MgLi2Mg8Co2 cuboctahedra, edges with four equivalent LiMg10Co2 cuboctahedra, edges with six MgLi2Mg8Co2 cuboctahedra, faces with two equivalent LiMg10Co2 cuboctahedra, faces with two equivalent CoLi2Mg10 cuboctahedra, and faces with twelve MgLi2Mg8Co2 cuboctahedra.

36 MATERIALS SCIENCE↗