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DOE OSTI2020

Materials Data on LiRuO2 by Materials Project

LiRuO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with eight equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent RuO6 octahedra, and faces with two equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are four shorter (2.08 Å) and two longer (2.10 Å) Li–O bond lengths. Ru3+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent RuO6 octahedra, edges with two equivalent RuO6 octahedra, edges with four equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. All Ru–O bond lengths are 2.09 Å. O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Ru3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3RuO4 by Materials Project

Li3RuO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ru–O bond distances ranging from 1.91–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ru5+ atoms to form a mixture of edge and corner-sharing OLi4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the second O2- site, O2- is bonded to five Li1+ and one Ru5+ atom to form a mixture of edge and corner-sharing OLi5Ru octahedra. The corner-sharing octahedra tilt angles range from 4–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7RuO6 by Materials Project

Li7RuO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent RuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one RuO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–60°. There are a spread of Li–O bond distances ranging from 1.90–2.01 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 2.05–2.60 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent RuO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one RuO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent RuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one RuO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–57°. There are a spread of Li–O bond distances ranging from 1.89–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with ten LiO4 tetrahedra, edges with three equivalent RuO6 octahedra, and edges with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.46 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent RuO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one RuO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–56°. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent RuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one RuO6 octahedra, and edges with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–62°. There are a spread of Li–O bond distances ranging from 1.87–2.01 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with ten LiO4 tetrahedra, edges with three equivalent LiO6 octahedra, and edges with five LiO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Ru5+ atom to form a mixture of distorted edge and corner-sharing OLi5Ru pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ru5+ atom. In the sixth O2- site, O2- is bonded to six Li1+ and one Ru5+ atom to form a mixture of distorted edge and corner-sharing OLi6Ru pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2RuO3 by Materials Project

Li2RuO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent RuO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent RuO6 octahedra, edges with four equivalent RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.09 Å) and four longer (2.16 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.10 Å) and two longer (2.11 Å) Li–O bond lengths. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent RuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. All Ru–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Ru4+ atoms to form a mixture of edge and corner-sharing OLi4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Ru4+ atoms to form a mixture of edge and corner-sharing OLi4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(RuO3)2 by Materials Project

Li3(RuO3)2 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 10-coordinate geometry to one Li1+, two Ru+4.50+, and six O2- atoms. The Li–Li bond length is 1.88 Å. There are one shorter (2.26 Å) and one longer (2.32 Å) Li–Ru bond lengths. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two Ru+4.50+ and seven O2- atoms. There are one shorter (2.05 Å) and one longer (2.17 Å) Li–Ru bond lengths. There are a spread of Li–O bond distances ranging from 2.15–2.79 Å. In the third Li1+ site, Li1+ is bonded in a 10-coordinate geometry to two equivalent Li1+, two equivalent Ru+4.50+, and six O2- atoms. Both Li–Ru bond lengths are 2.09 Å. There are a spread of Li–O bond distances ranging from 2.30–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to two equivalent Ru+4.50+ and eight O2- atoms. Both Li–Ru bond lengths are 2.03 Å. There are a spread of Li–O bond distances ranging from 2.36–2.78 Å. There are two inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded in a 10-coordinate geometry to three Li1+, one Ru+4.50+, and six O2- atoms. The Ru–Ru bond length is 2.00 Å. There are a spread of Ru–O bond distances ranging from 2.15–2.42 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded in a 10-coordinate geometry to three Li1+, one Ru+4.50+, and six O2- atoms. The Ru–Ru bond length is 2.12 Å. There are a spread of Ru–O bond distances ranging from 2.23–2.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Ru+4.50+, and two O2- atoms. There are one shorter (2.03 Å) and one longer (2.23 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Ru+4.50+, and three O2- atoms. There are a spread of O–O bond distances ranging from 1.98–2.20 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, three Ru+4.50+, and five O2- atoms. There are a spread of O–O bond distances ranging from 1.89–2.25 Å. In the fourth O2- site, O2- is bonded in a 11-coordinate geometry to five Li1+, one Ru+4.50+, and three O2- atoms. The O–O bond length is 2.27 Å. In the fifth O2- site, O2- is bonded in a 12-coordinate geometry to three Li1+, three Ru+4.50+, and six O2- atoms. There are one shorter (2.03 Å) and one longer (2.46 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a 12-coordinate geometry to four Li1+, two Ru+4.50+, and six O2- atoms. The O–O bond length is 1.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9(RuO3)10 by Materials Project

Li9(RuO3)10 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–O bond distances ranging from 2.20–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–O bond distances ranging from 2.19–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, corners with six RuO6 octahedra, and faces with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Li–O bond distances ranging from 2.17–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four LiO6 octahedra and edges with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.21–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six LiO6 octahedra, corners with six RuO6 octahedra, and faces with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Li–O bond distances ranging from 2.14–2.28 Å. There are five inequivalent Ru+5.10+ sites. In the first Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Ru–O bond distances ranging from 1.92–2.00 Å. In the second Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the third Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ru–O bond distances ranging from 1.91–2.00 Å. In the fourth Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two LiO6 octahedra, edges with three LiO6 octahedra, edges with three RuO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Ru–O bond distances ranging from 1.92–2.02 Å. In the fifth Ru+5.10+ site, Ru+5.10+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ru–O bond distances ranging from 1.94–1.99 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Ru+5.10+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+5.10+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ru+5.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11(RuO3)8 by Materials Project

Li11(RuO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four RuO6 octahedra, edges with four LiO6 octahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.06–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Li–O bond distances ranging from 2.03–2.24 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four LiO6 octahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four RuO6 octahedra, edges with four RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. There are eight inequivalent Ru+4.62+ sites. In the first Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with three RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ru–O bond distances ranging from 1.97–2.06 Å. In the second Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with three RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ru–O bond distances ranging from 1.97–2.04 Å. In the third Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with three RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ru–O bond distances ranging from 1.96–2.05 Å. In the fourth Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with three RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Ru–O bond distances ranging from 1.97–2.05 Å. In the fifth Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with three RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Ru–O bond distances ranging from 1.95–2.05 Å. In the sixth Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with three RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ru–O bond distances ranging from 1.93–2.05 Å. In the seventh Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with three RuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Ru–O bond distances ranging from 1.95–2.05 Å. In the eighth Ru+4.62+ site, Ru+4.62+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with three RuO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Ru–O bond distances ranging from 1.94–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fifth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the seventh O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the ninth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the tenth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the eleventh O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twelfth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the thirteenth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the fifteenth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the eighteenth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the nineteenth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twentieth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ru+4.62+ atoms. In the twenty-second O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-third O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids. In the twenty-fourth O2- site, O2- is bonded to three Li1+ and two Ru+4.62+ atoms to form a mixture of corner and edge-sharing OLi3Ru2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li35(RuO4)12 by Materials Project

Li35(RuO4)12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty-one inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with five LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.05–2.32 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the tenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four RuO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the eleventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the twelfth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the thirteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.06–2.18 Å. In the fourteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the fifteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Li–O bond distances ranging from 2.02–2.23 Å. In the sixteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the seventeenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Li–O bond distances ranging from 2.10–2.22 Å. In the eighteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the nineteenth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the twentieth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four LiO6 octahedra, edges with four RuO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. In the twenty-first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four RuO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ru–O bond distances ranging from 1.91–2.09 Å. In the second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ru–O bond distances ranging from 1.87–2.10 Å. In the third Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ru–O bond distances ranging from 1.90–2.08 Å. In the fourth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Ru–O bond distances ranging from 1.91–2.08 Å. In the fifth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six LiO6 octahedra, edges with two RuO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Ru–O bond distances ranging from 1.87–2.12 Å. In the sixth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with five LiO6 octahedra, edges with two RuO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ru–O bond distances ranging from 1.90–2.09 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with six OLi5Ru octahedra, edges with nine OLi5Ru octahedra, and edges with three OLi4Ru square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the second O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi5Ru octahedra, a cornercorner with one OLi3Ru2 square pyramid, edges with eleven OLi4Ru2 octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 4–10°. In the third O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi4Ru2 octahedra, a cornercorner with one OLi4Ru square pyramid, and edges with twelve OLi4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. In the fourth O site, O is bonded to five Li and one Ru atom to form OLi5Ru octahedra that share corners with five OLi4Ru2 octahedra, a cornercorner with one OLi4Ru square pyramid, edges with eleven OLi5Ru octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 4–8°. In the fifth O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi5Ru octahedra, a cornercorner with one OLi4Ru square pyramid, edges with eleven OLi4Ru2 octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 5–10°. In the sixth O site, O is bonded to five Li and one Ru atom to form a mixture of edge and corner-sharing OLi5Ru octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the seventh O site, O is bonded to five Li and one Ru atom to form OLi5Ru octahedra that share corners with five OLi4Ru2 octahedra, a cornercorner with one OLi4Ru square pyramid, edges with eleven OLi5Ru octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 5–6°. In the eighth O site, O is bonded to four Li and two Ru atoms to form OLi4Ru2 octahedra that share corners with five OLi5Ru octahedra, a cornercorner with one OLi3Ru2 square pyramid, edges with eleven OLi5Ru octahedra, and an edgeedge with one OLi4Ru square pyramid. The corner-sharing octahedra tilt angles range from 4–7°. In the ninth O site, O is bonded to five Li and one Ru atom to form OLi5Ru octahedra that share corners with six OLi4Ru2 octahedra, edges with nine OLi4Ru2 octahedra, and edges with three OLi4Ru square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the tenth O site, O is bonded to four Li and two Ru atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(RuO2)2 by Materials Project

LiRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.81 Å. There are two inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiRuO3 by Materials Project

LiRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent O2- atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Li–O bond lengths are 2.71 Å. Ru5+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.92 Å. O2- is bonded in a distorted linear geometry to four equivalent Li1+ and two equivalent Ru5+ atoms.

36 MATERIALS SCIENCE↗