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DOE OSTI2020

Materials Data on Rb3Na(RuO4)2 by Materials Project

Rb3Na(RuO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.29 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent RuO4 tetrahedra, and faces with two equivalent NaO6 octahedra. There are six shorter (3.13 Å) and six longer (3.58 Å) Rb–O bond lengths. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Na–O bond lengths are 2.46 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.77 Å) and three longer (1.81 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Na1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Rb1+ and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(RuO4)2 by Materials Project

K3Na(RuO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.20 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 3.01 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra. All Na–O bond lengths are 2.40 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.77 Å) and three longer (1.81 Å) Ru–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(RuO4)2 by Materials Project

K3Na(RuO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.19 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.18 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent RuO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There are a spread of Ru–O bond distances ranging from 1.78–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Ru6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuO4 by Materials Project

RuO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ruthenium(iv) hydroxide molecules. Ru is bonded in a tetrahedral geometry to four O atoms. All Ru–O bond lengths are 1.71 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ru atom. In the second O site, O is bonded in a single-bond geometry to one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuO4 by Materials Project

RuO4 is Silicon tetrafluoride-like structured and crystallizes in the cubic P-43n space group. The structure is zero-dimensional and consists of eight ruthenium(iv) hydroxide molecules. Ru is bonded in a tetrahedral geometry to four equivalent O atoms. All Ru–O bond lengths are 1.71 Å. O is bonded in a single-bond geometry to one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ho(RuO4)3 by Materials Project

Ba4Ho(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent HoO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one HoO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ho–O bond lengths are 2.21 Å. There are two inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent HoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ho3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Tb(RuO4)3 by Materials Project

Ba4Tb(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TbO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–3.17 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TbO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Tb–O bond lengths are 2.23 Å. There are two inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Pr(RuO4)3 by Materials Project

Ba4Pr(RuO4)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, a faceface with one PrO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Ba–O bond distances ranging from 2.90–3.27 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.39 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six RuO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Pr–O bond distances ranging from 2.31–2.33 Å. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (2.31 Å) and four longer (2.32 Å) Pr–O bond lengths. There are five inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent PrO6 octahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.02–2.05 Å. In the third Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent PrO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Ru–O bond distances ranging from 1.93–2.08 Å. In the fourth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Ru–O bond lengths. In the fifth Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent PrO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (1.93 Å) and three longer (2.07 Å) Ru–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Pr3+, and one Ru+4.33+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Pr3+, and one Ru+4.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr3+, and one Ru+4.33+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Zr(RuO4)3 by Materials Project

Ba4Zr(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ZrO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.88–3.06 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one ZrO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.95–3.09 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ZrO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Zr4+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La2Mg(RuO4)3 by Materials Project

Sr2MgLa2(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.06 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are four shorter (2.04 Å) and two longer (2.14 Å) Mg–O bond lengths. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.81 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ru–O bond lengths. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one MgO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ru–O bond distances ranging from 1.98–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, and two equivalent Ru4+ atoms.

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 Sr4(RuO4)3 by Materials Project

Sr4(RuO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.88 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.90 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, corners with two equivalent RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with five RuO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sr–O bond distances ranging from 2.64–3.09 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with seven SrO12 cuboctahedra, corners with two equivalent RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with five RuO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sr–O bond distances ranging from 2.60–3.02 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with five SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with seven SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sr–O bond distances ranging from 2.62–3.11 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.86 Å. In the tenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.92 Å. In the eleventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with five RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.86 Å. In the twelfth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with seven RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.91 Å. In the thirteenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with six SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sr–O bond distances ranging from 2.63–3.07 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.10 Å. In the fifteenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, a cornercorner with one RuO6 octahedra, faces with six SrO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Sr–O bond distances ranging from 2.64–3.08 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.11 Å. There are twelve inequivalent Ru+5.33+ sites. In the first Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ru–O bond distances ranging from 1.87–2.00 Å. In the second Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.04 Å. In the third Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ru–O bond distances ranging from 1.85–2.08 Å. In the fourth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Ru–O bond distances ranging from 1.85–2.09 Å. In the fifth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.00 Å. In the sixth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.04 Å. In the seventh Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.03 Å. In the eighth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.87–1.99 Å. In the ninth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ru–O bond distances ranging from 1.87–2.03 Å. In the tenth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ru–O bond distances ranging from 1.87–2.00 Å. In the eleventh Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.06 Å. In the twelfth Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three SrO12 cuboctahedra, corners with three RuO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ru–O bond distances ranging from 1.87–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Ru+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+5.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one Ru+5.33+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+5.33+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geomet

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Er(RuO4)3 by Materials Project

Ba4Er(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ErO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one ErO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.97–3.09 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Er–O bond lengths are 2.19 Å. There are two inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ErO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Li(RuO4)3 by Materials Project

LiSr4(RuO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are four shorter (2.04 Å) and two longer (2.12 Å) Li–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.13 Å. There are three inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Ru–O bond distances ranging from 1.99–2.03 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are a spread of Ru–O bond distances ranging from 1.91–2.02 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There is four shorter (1.93 Å) and two longer (2.03 Å) Ru–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, three Sr2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and two Ru5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa3(RuO4)2 by Materials Project

SrCa3(RuO4)2 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.69 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.69 Å. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ru–O bond distances ranging from 1.97–2.08 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Ru–O bond distances ranging from 1.95–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Ru4+ atom to form OSrCa4Ru octahedra that share corners with five OSrCa4Ru octahedra, corners with four equivalent OCa2Ru2 tetrahedra, edges with eight OSrCa4Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Ca2+ and one Ru4+ atom to form distorted OCa5Ru octahedra that share corners with five OSr4CaRu octahedra, corners with two equivalent OCa2Ru2 tetrahedra, and edges with eight OCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Ru4+ atom to form OSr4CaRu octahedra that share corners with five OCa5Ru octahedra, corners with two equivalent OCa2Ru2 tetrahedra, and edges with eight OSrCa4Ru octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Ru4+ atom to form OCa5Ru octahedra that share corners with five OSrCa4Ru octahedra, corners with four equivalent OCa2Ru2 tetrahedra, edges with eight OCa5Ru octahedra, and edges with four equivalent OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Ru4+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two equivalent Ru4+ atoms to form distorted OCa2Ru2 tetrahedra that share corners with six OSrCa4Ru octahedra, corners with six equivalent OCa2Ru2 tetrahedra, edges with four OSrCa4Ru octahedra, and an edgeedge with one OCa2Ru2 tetrahedra. The corner-sharing octahedra tilt angles range from 36–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMnCu3(RuO4)3 by Materials Project

CaMnCu3(RuO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share faces with two equivalent MnO6 octahedra and faces with six equivalent RuO6 octahedra. There are six shorter (2.64 Å) and six longer (2.65 Å) Ca–O bond lengths. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 2.09 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ru–O bond length. Cu+1.67+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mn2+, one Ru5+, and one Cu+1.67+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ru5+, and one Cu+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2La2Mg(RuO4)3 by Materials Project

Sr2MgLa2(RuO4)3 is Orthorhombic Perovskite-derived structured and 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 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.08 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.59 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.62 Å. There are three inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ru–O bond distances ranging from 2.03–2.05 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ru–O bond distances ranging from 1.96–2.06 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one La3+, and two Ru4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, and two Ru4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Mg2+, one La3+, and one Ru4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2Cu(RuO4)2 by Materials Project

LiMn2Cu(RuO4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There is two shorter (1.96 Å) and two longer (1.98 Å) Li–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent RuO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.26 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent RuO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.99–2.08 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent MnO6 octahedra and corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+, two equivalent Ru5+, and one Cu1+ atom to form distorted OMnCuRu2 trigonal pyramids that share corners with six OLiMn2Ru tetrahedra, a cornercorner with one OMnCuRu2 trigonal pyramid, edges with two equivalent OMn2CuRu tetrahedra, and an edgeedge with one OMnCuRu2 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Mn2+, one Ru5+, and one Cu1+ atom to form distorted OMn2CuRu tetrahedra that share corners with six OLiMn2Ru tetrahedra, corners with two equivalent OMnCuRu2 trigonal pyramids, an edgeedge with one OMn2CuRu tetrahedra, and edges with two equivalent OMnCuRu2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn2+, and two equivalent Ru5+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one Ru5+ atom to form distorted OLiMn2Ru tetrahedra that share corners with six OLiMn2Ru tetrahedra, corners with four equivalent OMnCuRu2 trigonal pyramids, and an edgeedge with one OLiMn2Ru tetrahedra.

36 MATERIALS SCIENCE↗