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DOE OSTI2020

Materials Data on Be46Ru7 by Materials Project

Be46Ru7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Be sites. In the first Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.37–2.50 Å. All Be–Ru bond lengths are 2.53 Å. In the second Be site, Be is bonded in a distorted trigonal non-coplanar geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.43–2.50 Å. All Be–Ru bond lengths are 2.53 Å. In the third Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.38–2.48 Å. All Be–Ru bond lengths are 2.54 Å. In the fourth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.41–2.52 Å. All Be–Ru bond lengths are 2.51 Å. In the fifth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.37–2.48 Å. All Be–Ru bond lengths are 2.54 Å. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.40–2.49 Å. All Be–Ru bond lengths are 2.54 Å. In the seventh Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the eighth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the ninth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the tenth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.12 Å) and three longer (2.14 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.44 Å. In the eleventh Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the twelfth Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe10Ru2 cuboctahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.45 Å. In the thirteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.30 Å. Both Be–Ru bond lengths are 2.45 Å. In the fourteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.34 Å. Both Be–Ru bond lengths are 2.49 Å. In the fifteenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ru atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.34 Å. There are one shorter (2.38 Å) and two longer (2.45 Å) Be–Ru bond lengths. In the sixteenth Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.09–2.33 Å. Both Be–Ru bond lengths are 2.50 Å. In the seventeenth Be site, Be is bonded in a 11-coordinate geometry to eight Be and three Ru atoms. There are a spread of Be–Be bond distances ranging from 2.04–2.35 Å. There are one shorter (2.39 Å) and two longer (2.44 Å) Be–Ru bond lengths. In the eighteenth Be site, Be is bonded in a distorted q6 geometry to eight Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.05–2.30 Å. Both Be–Ru bond lengths are 2.45 Å. In the nineteenth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Ru atom. The Be–Be bond length is 2.13 Å. The Be–Ru bond length is 2.25 Å. In the twentieth Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ru atom. The Be–Be bond length is 2.13 Å. The Be–Ru bond length is 2.30 Å. In the twenty-first Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ru atoms. The Be–Be bond length is 2.03 Å. There are one shorter (2.34 Å) and three longer (2.62 Å) Be–Ru bond lengths. In the twenty-second Be site, Be is bonded in a 2-coordinate geometry to seven Be and one Ru atom. The Be–Ru bond length is 2.31 Å. In the twenty-third Be site, Be is bonded in a 11-coordinate geometry to seven Be and four Ru atoms. There are one shorter (2.33 Å) and three longer (2.62 Å) Be–Ru bond lengths. In the twenty-fourth Be site, Be is bonded in a 1-coordinate geometry to seven Be and one Ru atom. The Be–Ru bond length is 2.25 Å. In the twenty-fifth Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.04 Å) and two longer (2.14 Å) Be–Be bond lengths. There are one shorter (2.42 Å) and one longer (2.45 Å) Be–Ru bond lengths. In the twenty-sixth Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.43 Å) and one longer (2.44 Å) Be–Ru bond lengths. In the twenty-seventh Be site, Be is bonded to ten Be and two Ru atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Ru2 cuboctahedra. There are two shorter (2.05 Å) and two longer (2.13 Å) Be–Be bond lengths. There are one shorter (2.43 Å) and one longer (2.46 Å) Be–Ru bond lengths. In the twenty-eighth Be site, Be is bonded in a 6-coordinate geometry to six Be atoms. There are seven inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the second Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the third Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fourth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the fifth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the sixth Ru site, Ru is bonded in a 1-coordinate geometry to sixteen Be atoms. In the seventh Ru site, Ru is bonded in a 12-coordinate geometry to twelve Be atoms.

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 Ba20Ru11PtO48 by Materials Project

Ba20Ru11PtO48 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.01 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.32 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.27 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.29 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.04 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.02 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.04 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one PtO6 octahedra, and faces with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. In the eighteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. In the nineteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent PtO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ba–O bond distances ranging from 2.76–3.18 Å. In the twentieth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. There are eleven inequivalent Ru+4.91+ sites. In the first Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. In the second Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.92–2.11 Å. In the third Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. In the fourth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. In the fifth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.15 Å. In the sixth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.11 Å. In the seventh Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the eighth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the ninth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. In the tenth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.02–2.04 Å. In the eleventh Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. Pt2+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ge13Ru4 by Materials Project

Y3Ru4Ge13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ge atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Y–Ru bond lengths. There are a spread of Y–Ge bond distances ranging from 3.14–3.19 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ge atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Y–Ru bond lengths. There are a spread of Y–Ge bond distances ranging from 3.15–3.19 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ge atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Y–Ru bond lengths. There are a spread of Y–Ge bond distances ranging from 3.16–3.19 Å. In the fourth Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ge atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Y–Ru bond lengths. There are a spread of Y–Ge bond distances ranging from 3.15–3.19 Å. In the fifth Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ge atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Y–Ru bond lengths. There are a spread of Y–Ge bond distances ranging from 3.15–3.19 Å. In the sixth Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ge atoms. There are two shorter (3.18 Å) and two longer (3.19 Å) Y–Ru bond lengths. There are a spread of Y–Ge bond distances ranging from 3.15–3.19 Å. There are eight inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to three Y and six Ge atoms. There are five shorter (2.47 Å) and one longer (2.48 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 6-coordinate geometry to three Y and six Ge atoms. There are four shorter (2.47 Å) and two longer (2.48 Å) Ru–Ge bond lengths. In the third Ru site, Ru is bonded in a 6-coordinate geometry to three Y and six Ge atoms. There are two shorter (2.47 Å) and four longer (2.48 Å) Ru–Ge bond lengths. In the fourth Ru site, Ru is bonded in a 6-coordinate geometry to three Y and six Ge atoms. There are four shorter (2.47 Å) and two longer (2.48 Å) Ru–Ge bond lengths. In the fifth Ru site, Ru is bonded in a 6-coordinate geometry to three Y and six Ge atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Ru–Ge bond lengths. In the sixth Ru site, Ru is bonded in a 6-coordinate geometry to three Y and six Ge atoms. All Ru–Ge bond lengths are 2.47 Å. In the seventh Ru site, Ru is bonded in a 6-coordinate geometry to three Y and six Ge atoms. There are four shorter (2.47 Å) and two longer (2.48 Å) Ru–Ge bond lengths. In the eighth Ru site, Ru is bonded in a 6-coordinate geometry to three Y and six Ge atoms. All Ru–Ge bond lengths are 2.47 Å. There are twenty-six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three Y, two Ru, and two Ge atoms. There are one shorter (2.72 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. There are one shorter (2.71 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. There are one shorter (2.72 Å) and one longer (3.07 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a cuboctahedral geometry to twelve Ge atoms. There are a spread of Ge–Ge bond distances ranging from 3.06–3.09 Å. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. The Ge–Ge bond length is 2.72 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ge atom. In the seventh Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ge atom. The Ge–Ge bond length is 3.05 Å. In the eighth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. There are one shorter (2.72 Å) and one longer (3.07 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. The Ge–Ge bond length is 2.72 Å. In the tenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ge atom. In the eleventh Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. In the twelfth Ge site, Ge is bonded in a 6-coordinate geometry to three Y, two Ru, and two Ge atoms. The Ge–Ge bond length is 3.08 Å. In the thirteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. The Ge–Ge bond length is 3.08 Å. In the fourteenth Ge site, Ge is bonded in a 6-coordinate geometry to three Y, two Ru, and two Ge atoms. The Ge–Ge bond length is 3.09 Å. In the fifteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. The Ge–Ge bond length is 2.72 Å. In the sixteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ge atom. The Ge–Ge bond length is 3.06 Å. In the seventeenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. There are one shorter (2.72 Å) and one longer (3.07 Å) Ge–Ge bond lengths. In the eighteenth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ge atom. The Ge–Ge bond length is 3.07 Å. In the nineteenth Ge site, Ge is bonded in a 6-coordinate geometry to three Y, two Ru, and two Ge atoms. In the twentieth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ge atom. In the twenty-first Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. In the twenty-second Ge site, Ge is bonded in a cuboctahedral geometry to twelve Ge atoms. There are one shorter (3.08 Å) and one longer (3.09 Å) Ge–Ge bond lengths. In the twenty-third Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. In the twenty-fourth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and two Ge atoms. In the twenty-fifth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ge atom. In the twenty-sixth Ge site, Ge is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuB2Ru3 by Materials Project

PuRu3B2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. Both Pu–Pu bond lengths are 2.94 Å. There are a spread of Pu–Ru bond distances ranging from 3.14–3.16 Å. All Pu–B bond lengths are 3.20 Å. In the second Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. There are a spread of Pu–Ru bond distances ranging from 3.14–3.16 Å. There are two shorter (3.20 Å) and four longer (3.21 Å) Pu–B bond lengths. In the third Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. Both Pu–Pu bond lengths are 2.94 Å. There are a spread of Pu–Ru bond distances ranging from 3.14–3.16 Å. All Pu–B bond lengths are 3.22 Å. In the fourth Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. Both Pu–Pu bond lengths are 2.94 Å. There are a spread of Pu–Ru bond distances ranging from 3.14–3.16 Å. There are a spread of Pu–B bond distances ranging from 3.21–3.23 Å. In the fifth Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. Both Pu–Pu bond lengths are 2.94 Å. There are a spread of Pu–Ru bond distances ranging from 3.13–3.15 Å. There are two shorter (3.21 Å) and four longer (3.22 Å) Pu–B bond lengths. In the sixth Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. There are a spread of Pu–Ru bond distances ranging from 3.14–3.17 Å. There are two shorter (3.21 Å) and four longer (3.22 Å) Pu–B bond lengths. In the seventh Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. There are a spread of Pu–Ru bond distances ranging from 3.14–3.16 Å. There are four shorter (3.21 Å) and two longer (3.23 Å) Pu–B bond lengths. In the eighth Pu site, Pu is bonded in a 12-coordinate geometry to two equivalent Pu, twelve Ru, and six B atoms. There are a spread of Pu–Ru bond distances ranging from 3.13–3.15 Å. There are two shorter (3.21 Å) and four longer (3.22 Å) Pu–B bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are one shorter (2.17 Å) and three longer (2.18 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. All Ru–B bond lengths are 2.18 Å. In the fourth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are three shorter (2.18 Å) and one longer (2.19 Å) Ru–B bond lengths. In the fifth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. All Ru–B bond lengths are 2.19 Å. In the sixth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Ru–B bond lengths. In the seventh Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. All Ru–B bond lengths are 2.18 Å. In the eighth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are two shorter (2.17 Å) and two longer (2.18 Å) Ru–B bond lengths. In the ninth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are three shorter (2.17 Å) and one longer (2.18 Å) Ru–B bond lengths. In the tenth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are one shorter (2.17 Å) and three longer (2.18 Å) Ru–B bond lengths. In the eleventh Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. All Ru–B bond lengths are 2.17 Å. In the twelfth Ru site, Ru is bonded in a distorted square co-planar geometry to four Pu and four B atoms. There are two shorter (2.17 Å) and two longer (2.18 Å) Ru–B bond lengths. There are eight inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the third B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the sixth B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the seventh B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms. In the eighth B site, B is bonded in a 6-coordinate geometry to three Pu and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Cr3(B4Ru9)2 by Materials Project

Ti8Cr3(Ru9B4)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.69 Å) and four longer (2.81 Å) Ti–Ru bond lengths. There are two shorter (2.68 Å) and two longer (2.90 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.65 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.70 Å) and two longer (2.88 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.76–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.91 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.79–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.76–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.91 Å. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.59 Å) and four longer (2.60 Å) Ti–Ru bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 11-coordinate geometry to one Cr, eight Ru, and two equivalent B atoms. The Cr–Cr bond length is 2.31 Å. There are four shorter (2.61 Å) and four longer (2.78 Å) Cr–Ru bond lengths. Both Cr–B bond lengths are 2.56 Å. In the second Cr site, Cr is bonded in a 11-coordinate geometry to one Cr, eight Ru, and two equivalent B atoms. The Cr–Cr bond length is 2.30 Å. There are four shorter (2.63 Å) and four longer (2.80 Å) Cr–Ru bond lengths. Both Cr–B bond lengths are 2.56 Å. In the third Cr site, Cr is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.50 Å) and four longer (2.57 Å) Cr–Ru bond lengths. There are ten inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Ti, four Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.19 Å) and two longer (2.23 Å) Ru–B bond lengths. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.21 Å. In the seventh Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the eighth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cr, and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. In the ninth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cr and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the tenth Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cr and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two Ti, one Cr, and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to two Ti, one Cr, and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.64 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.64 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.78 Å. There are two shorter (2.15 Å) and four longer (2.21 Å) B–Ru bond lengths. In the sixth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.77 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti8Mn3(B4Ru9)2 by Materials Project

Ti8Mn3(Ru9B4)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are seven inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.68 Å) and four longer (2.80 Å) Ti–Ru bond lengths. There are two shorter (2.68 Å) and two longer (2.91 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to eight Ru and four B atoms. There are four shorter (2.65 Å) and four longer (2.81 Å) Ti–Ru bond lengths. There are two shorter (2.69 Å) and two longer (2.92 Å) Ti–B bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.75–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.63–2.93 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.97 Å. There are a spread of Ti–B bond distances ranging from 2.65–2.92 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, ten Ru, and three B atoms. Both Ti–Ti bond lengths are 2.97 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.97 Å. There are a spread of Ti–B bond distances ranging from 2.65–2.92 Å. In the sixth Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.55 Å) and four longer (2.59 Å) Ti–Ru bond lengths. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.57 Å) and four longer (2.60 Å) Ti–Ru bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to one Mn, eight Ru, and two equivalent B atoms. The Mn–Mn bond length is 2.34 Å. There are four shorter (2.60 Å) and four longer (2.75 Å) Mn–Ru bond lengths. Both Mn–B bond lengths are 2.54 Å. In the second Mn site, Mn is bonded in a 11-coordinate geometry to one Mn, eight Ru, and two equivalent B atoms. The Mn–Mn bond length is 2.30 Å. There are four shorter (2.61 Å) and four longer (2.75 Å) Mn–Ru bond lengths. Both Mn–B bond lengths are 2.53 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.51 Å) and four longer (2.56 Å) Mn–Ru bond lengths. There are ten inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Mn and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Mn and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.15 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Ti, four Mn, and two equivalent B atoms. Both Ru–B bond lengths are 2.17 Å. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Mn, and two equivalent B atoms. Both Ru–B bond lengths are 2.14 Å. In the seventh Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.20 Å) and two longer (2.23 Å) Ru–B bond lengths. In the eighth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Ru–B bond lengths. In the ninth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.16 Å. In the tenth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Mn, and two equivalent B atoms. Both Ru–B bond lengths are 2.20 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.65 Å. In the second B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.63 Å. In the third B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.77 Å. There are a spread of B–Ru bond distances ranging from 2.15–2.21 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. The B–Ti bond length is 2.75 Å. There are four shorter (2.16 Å) and two longer (2.23 Å) B–Ru bond lengths. In the fifth B site, B is bonded in a 7-coordinate geometry to two Ti, one Mn, and six Ru atoms. In the sixth B site, B is bonded in a 7-coordinate geometry to two Ti, one Mn, and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16(Ru5O16)3 by Materials Project

Sr16(Ru5O16)3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.10 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 2.55–3.07 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with four SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.10 Å. In the fifth 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 2.56–3.13 Å. In the sixth 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 2.54–2.88 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with three SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the eighth 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 2.52–3.11 Å. There are eleven inequivalent Ru+4.27+ sites. In the first Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. In the second Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There is two shorter (1.90 Å) and four longer (2.01 Å) Ru–O bond length. In the third Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the fourth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There is two shorter (1.97 Å) and four longer (2.01 Å) Ru–O bond length. In the fifth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Ru–O bond distances ranging from 1.88–2.06 Å. In the sixth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–22°. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. In the seventh Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. In the eighth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are four shorter (2.01 Å) and two longer (2.03 Å) Ru–O bond lengths. In the ninth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–22°. There are a spread of Ru–O bond distances ranging from 2.00–2.03 Å. In the tenth Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–21°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ru–O bond lengths. In the eleventh Ru+4.27+ site, Ru+4.27+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There is two shorter (1.91 Å) and four longer (2.02 Å) Ru–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.27+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru+4.27+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the fifteenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form distorted OSr4Ru2 octahedra that share corners with five OSr4Ru2 octahedra, a cornercorner with one OSr4Ru square pyramid, and edges with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and one Ru+4.27+ atom to form distorted corner-sharing OSr4Ru square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Ru+4.27+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.27+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ru+4.27+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Sr2+ and two Ru+4.27+ atoms to form a mixture of distorted corner and edge-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Ru7O24 by Materials Project

Sr8Ru7O24 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.84 Å. In the second 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 2.59–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.11 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight RuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. There are twelve inequivalent Ru+4.57+ sites. In the first Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ru–O bond distances ranging from 1.82–2.07 Å. In the second Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There are a spread of Ru–O bond distances ranging from 1.84–2.04 Å. In the third Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 1.95–2.04 Å. In the fourth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ru–O bond distances ranging from 1.90–2.10 Å. In the fifth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ru–O bond distances ranging from 1.96–2.05 Å. In the sixth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 1.84–2.11 Å. In the seventh Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are five shorter (2.01 Å) and one longer (2.02 Å) Ru–O bond lengths. In the eighth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–20°. There are a spread of Ru–O bond distances ranging from 2.00–2.04 Å. In the ninth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ru–O bond lengths are 2.01 Å. In the tenth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Ru–O bond distances ranging from 2.00–2.02 Å. In the eleventh Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. All Ru–O bond lengths are 2.01 Å. In the twelfth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.90 Å) and two longer (2.01 Å) Ru–O bond length. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.57+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ru+4.57+ atom. In the sixth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the seventh O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form distorted corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.57+ atoms. In the ninth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one Ru+4.57+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.57+ atoms. In the twelfth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Ru+4.57+ atoms. In the fifteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two Ru+4.57+ atoms. In the eighteenth O2- site, O2- is bonded to four equivalent Sr2+ and two Ru+4.57+ atoms to form a mixture of distorted edge and corner-sharing OSr4Ru2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Ru+4.57+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Si7Ru12 by Materials Project

U2Ru12Si7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 4-coordinate geometry to eleven Ru and four Si atoms. There are a spread of U–Ru bond distances ranging from 2.68–3.29 Å. There are two shorter (2.95 Å) and two longer (3.19 Å) U–Si bond lengths. In the second U site, U is bonded in a 8-coordinate geometry to eleven Ru and four Si atoms. There are a spread of U–Ru bond distances ranging from 2.84–3.45 Å. There are two shorter (3.10 Å) and two longer (3.13 Å) U–Si bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to two equivalent U, six Ru, and five Si atoms. There are a spread of Ru–Ru bond distances ranging from 2.75–2.95 Å. There are a spread of Ru–Si bond distances ranging from 2.46–2.65 Å. In the second Ru site, Ru is bonded in a 6-coordinate geometry to one U and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.34–2.56 Å. In the third Ru site, Ru is bonded in a 5-coordinate geometry to two equivalent U and three Si atoms. There are one shorter (2.35 Å) and two longer (2.55 Å) Ru–Si bond lengths. In the fourth Ru site, Ru is bonded in a 6-coordinate geometry to three equivalent U and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.54 Å. In the fifth Ru site, Ru is bonded in a 6-coordinate geometry to two equivalent U and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.35–2.58 Å. In the sixth Ru site, Ru is bonded in a 4-coordinate geometry to two U and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.44–2.52 Å. In the seventh Ru site, Ru is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.42–2.56 Å. In the eighth Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent U, one Ru, and three Si atoms. There are one shorter (2.55 Å) and two longer (2.64 Å) Ru–Si bond lengths. In the ninth Ru site, Ru is bonded in a 5-coordinate geometry to two U and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.43–2.62 Å. In the tenth Ru site, Ru is bonded in a 8-coordinate geometry to one U and six Si atoms. There are a spread of Ru–Si bond distances ranging from 2.47–2.66 Å. In the eleventh Ru site, Ru is bonded in a 7-coordinate geometry to two equivalent U, one Ru, and five Si atoms. There are a spread of Ru–Si bond distances ranging from 2.51–2.82 Å. In the twelfth Ru site, Ru is bonded in a 6-coordinate geometry to one U, two equivalent Ru, and six Si atoms. There are a spread of Ru–Si bond distances ranging from 2.43–2.65 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Ru atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to two equivalent U and eight Ru atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent U and seven Ru atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to eight Ru atoms. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two equivalent U and seven Ru atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two equivalent U and seven Ru atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2In3Ru2 by Materials Project

Ce2Ru2In3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to four Ru and nine In atoms. There are two shorter (3.45 Å) and two longer (3.47 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.20–3.42 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to four Ru and nine In atoms. There are two shorter (3.44 Å) and two longer (3.46 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.19–3.42 Å. In the third Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven In atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.39–3.72 Å. In the fourth Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven In atoms. There are one shorter (2.35 Å) and one longer (2.40 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.39–3.72 Å. In the fifth Ce site, Ce is bonded in a 6-coordinate geometry to four Ru and nine In atoms. There are two shorter (3.44 Å) and two longer (3.46 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.19–3.41 Å. In the sixth Ce site, Ce is bonded in a 1-coordinate geometry to four Ru and nine In atoms. There are two shorter (3.44 Å) and two longer (3.46 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.19–3.41 Å. In the seventh Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven In atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.39–3.73 Å. In the eighth Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven In atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Ce–Ru bond lengths. There are a spread of Ce–In bond distances ranging from 3.39–3.74 Å. There are eight inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and four In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.91 Å. In the second Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and six In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.87 Å. In the third Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and four In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.91 Å. In the fourth Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and six In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.88 Å. In the fifth Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and four In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.91 Å. In the sixth Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and six In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.87 Å. In the seventh Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and six In atoms. There are a spread of Ru–In bond distances ranging from 2.81–2.87 Å. In the eighth Ru site, Ru is bonded in a 1-coordinate geometry to three Ce and four In atoms. There are a spread of Ru–In bond distances ranging from 2.80–2.91 Å. There are twelve inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to five Ce, three Ru, and four In atoms. There are a spread of In–In bond distances ranging from 2.97–3.26 Å. In the second In site, In is bonded in a 12-coordinate geometry to six Ce, three Ru, and three In atoms. There are one shorter (2.96 Å) and two longer (3.24 Å) In–In bond lengths. In the third In site, In is bonded in a 12-coordinate geometry to six Ce, three Ru, and three In atoms. There are one shorter (2.95 Å) and two longer (3.24 Å) In–In bond lengths. In the fourth In site, In is bonded in a 4-coordinate geometry to five Ce, four Ru, and three In atoms. Both In–In bond lengths are 3.26 Å. In the fifth In site, In is bonded in a 3-coordinate geometry to five Ce, three Ru, and four In atoms. There are one shorter (2.96 Å) and one longer (3.09 Å) In–In bond lengths. In the sixth In site, In is bonded in a 4-coordinate geometry to five Ce, four Ru, and three In atoms. There are one shorter (3.10 Å) and two longer (3.25 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to six Ce, three Ru, and three In atoms. In the eighth In site, In is bonded in a 4-coordinate geometry to five Ce, four Ru, and three In atoms. There are one shorter (3.10 Å) and two longer (3.26 Å) In–In bond lengths. In the ninth In site, In is bonded in a 3-coordinate geometry to five Ce, three Ru, and four In atoms. In the tenth In site, In is bonded in a 4-coordinate geometry to five Ce, four Ru, and three In atoms. In the eleventh In site, In is bonded in a 12-coordinate geometry to six Ce, three Ru, and three In atoms. In the twelfth In site, In is bonded in a 3-coordinate geometry to five Ce, three Ru, and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTa(SiRu)2 by Materials Project

ZrTa(RuSi)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.89–3.07 Å. There are four shorter (2.74 Å) and one longer (2.78 Å) Zr–Si bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.87–3.06 Å. There are a spread of Zr–Si bond distances ranging from 2.74–2.76 Å. In the third Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.90–3.06 Å. There are four shorter (2.74 Å) and one longer (2.79 Å) Zr–Si bond lengths. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.87–3.06 Å. There are a spread of Ta–Si bond distances ranging from 2.68–2.74 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.88–3.06 Å. There are four shorter (2.69 Å) and one longer (2.71 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.88–3.05 Å. There are a spread of Ta–Si bond distances ranging from 2.70–2.72 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–Ru bond lengths. There are two shorter (2.51 Å) and two longer (2.52 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Ru–Ru bond lengths. There are a spread of Ru–Si bond distances ranging from 2.46–2.51 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. The Ru–Ru bond length is 2.77 Å. There are three shorter (2.47 Å) and one longer (2.50 Å) Ru–Si bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. The Ru–Ru bond length is 2.76 Å. There are a spread of Ru–Si bond distances ranging from 2.48–2.57 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.44–2.54 Å. In the sixth Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.45–2.58 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Zr, two Ta, and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two Zr, one Ta, and six Ru atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Zr, four Ta, and three Ru atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Zr, two equivalent Ta, and three Ru atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Zr, four Ta, and three Ru atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Zr, two equivalent Ta, and three Ru 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 Er17(TeRu2)3 by Materials Project

Er17Ru6Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eighteen inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ru and one Te atom. There are two shorter (2.80 Å) and one longer (3.30 Å) Er–Ru bond lengths. The Er–Te bond length is 3.13 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.93 Å) and one longer (3.21 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.48 Å. In the third Er site, Er is bonded in a 2-coordinate geometry to three equivalent Ru and two equivalent Te atoms. There are two shorter (2.90 Å) and one longer (3.53 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.44 Å. In the fourth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.83 Å) and one longer (2.99 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the fifth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.83 Å) and one longer (3.43 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.40 Å. In the sixth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.85 Å) and one longer (3.15 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the seventh Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are two shorter (2.87 Å) and two longer (3.07 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.30 Å. In the eighth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.81 Å) and one longer (3.43 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.34 Å. In the ninth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.79 Å) and one longer (3.55 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.35 Å. In the tenth Er site, Er is bonded to three Ru and one Te atom to form distorted corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.86 Å) and one longer (2.92 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the eleventh Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.84 Å) and one longer (2.87 Å) Er–Ru bond lengths. The Er–Te bond length is 3.14 Å. In the twelfth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.25 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.37 Å. In the thirteenth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are two shorter (2.87 Å) and two longer (3.08 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.31 Å. In the fourteenth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.81 Å) and one longer (3.19 Å) Er–Ru bond lengths. The Er–Te bond length is 3.09 Å. In the fifteenth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.25 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.37 Å. In the sixteenth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.79 Å) and one longer (3.02 Å) Er–Ru bond lengths. The Er–Te bond length is 3.10 Å. In the seventeenth Er site, Er is bonded in a square co-planar geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 3.11 Å. Both Er–Te bond lengths are 3.23 Å. In the eighteenth Er site, Er is bonded in a square co-planar geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 3.18 Å. Both Er–Te bond lengths are 3.15 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the sixth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the third Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Ru3C8SO8 by Materials Project

Ru3H2S(CO)8 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of forty-eight formaldehyde molecules and two Ru3H2S clusters. In each Ru3H2S cluster, there are nine inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.73 Å) and one longer (1.81 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.46 Å) Ru–S bond lengths. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.88 Å. The Ru–S bond length is 2.34 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.83 Å. The Ru–S bond length is 2.38 Å. In the fourth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.74 Å) and one longer (1.84 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.42 Å) Ru–S bond lengths. In the fifth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.89 Å. The Ru–S bond length is 2.36 Å. In the sixth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.83 Å. The Ru–S bond length is 2.38 Å. In the seventh Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.85 Å. The Ru–S bond length is 2.34 Å. In the eighth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one H1+ and one S2- atom. The Ru–H bond length is 1.84 Å. The Ru–S bond length is 2.39 Å. In the ninth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted rectangular see-saw-like geometry to two H1+ and two S2- atoms. There is one shorter (1.72 Å) and one longer (1.80 Å) Ru–H bond length. There are one shorter (2.38 Å) and one longer (2.44 Å) Ru–S bond lengths. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the fourth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the fifth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. In the sixth H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Ga5Ru7O44 by Materials Project

Ba20Ru7Ga5O44 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.21 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.18 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.20 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.20 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.08 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.18 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.96 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.96 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.95 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.18 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.18 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. There are seven inequivalent Ru+4.71+ sites. In the first Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.11 Å. In the second Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share a faceface with one GaO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.93–2.07 Å. In the third Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.13 Å. In the fourth Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.11 Å. In the fifth Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.07 Å. In the sixth Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.06 Å. In the seventh Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.08 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.16 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ru square pyramids, and edges with two equivalent OBa4Ga square pyramids. The corner-sharing octahedral tilt angles are 5°. In the sixth O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share corners with three OBa4GaRu octahedra, corners with two equivalent OBa4Ru square pyramids, edges with two equivalent OBa4Ga square pyramids, and faces with two equivalent OBa4GaRu octahedra. The corner-sharing octahedra tilt angles range from 9–50°. In the seventh O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ru square pyramids, and edges with two equivalent OBa4Ga square pyramids. The corner-sharing octahedral tilt angles are 8°. In the eighth O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share corners with three OBa4Ru2 octahedra, corners with two equivalent OBa4Ru square pyramids, and edges with two equivalent OBa4Ga square pyramids. The corner-sharing octahedra tilt angles range from 9–37°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share a cornercorner with one OBa4GaRu octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedral tilt angles are 36°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedral tilt angles are 38°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share corners with three OBa4Ru2 octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedra tilt angles range from 36–50°. In the sixteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedral tilt angles are 37°. In the seventeenth O2- site, O2- is bonded to four Ba2+, one Ru+4.71+, and one Ga3+ atom to form distorted OBa4GaRu octahedra that share corners with four OBa4GaRu octahedra, corners with two OBa4Ru square pyramids, edges with two equivalent OBa4Ru2 octahedra, and faces with two equivalent OBa4GaRu octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Ru+4.71+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent OBa4Ru2 octahedra, corners with two OBa4Ru square pyramids, and edges with two equivalent OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the nineteenth O2- site, O2- is bonded to four Ba2+ and two Ru+4.71+ atoms to form distorted OBa4Ru2 octahedra that share corners with four OBa4Ru2 octahedra, corners with two OBa4Ru square pyramids, and edges with two equivalent OBa4GaRu octahedra. The corner-sharing octahedra tilt angles range from 10–51°. In the twentieth O2- site, O2- is bonded to four Ba2+ and two Ru+4.71+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent OBa4Ru2 octahedra, corners with two OBa4Ru square pyramids, and edges with two equivalent OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.71+ atoms. In the twenty-second O2- site, O2- is bonded to four Ba2+, one Ru+4.71+, and one Ga3+ atom to form distorted OBa4GaRu octahedra that share corners with two OBa4GaRu octahedra, corners with three OBa4Ru square pyramids, faces with three OBa4GaRu octahedra, and a faceface with one OBa4Ru square pyramid. The corner-sharing octahedra tilt angles range from 51–58°. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.71+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.71+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-ninth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5La7Mn7Ru5O36 by Materials Project

Ca5La7Mn7Ru5O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.85 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.87 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.81 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.94 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.83 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two RuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 2.01–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 2.01–2.09 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mn–O bond distances ranging from 2.01–2.07 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Mn–O bond distances ranging from 2.05–2.14 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Mn–O bond distances ranging from 2.02–2.13 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two RuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Mn–O bond distances ranging from 2.01–2.15 Å. There are five inequivalent Ru+5.40+ sites. In the first Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one RuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ru–O bond distances ranging from 1.98–2.03 Å. In the second Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Ru–O bond distances ranging from 2.01–2.07 Å. In the third Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ru–O bond distances ranging from 1.94–2.02 Å. In the fourth Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Ru–O bond distances ranging from 1.99–2.06 Å. In the fifth Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one RuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ru–O bond distances ranging from 1.99–2.02 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ru+5.40+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OCaLaMnRu tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OLa2MnRu tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ru+5.40+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the sixteenth O2- site, O2- is bonded to one Ca2+, one La3+, and two Mn2+ atoms to form distorted corner-sharing OCaLaMn2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ca2+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OCa2MnRu tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn2+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OCa2MnRu tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn2+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn2+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn2+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Ca2+ and two Ru+5.40+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OLa2MnRu tetrahedra. In the thirty-sixth O2- site, O2- is bonded to two La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OLa2MnRu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Ru11O36 by Materials Project

Sr12Ru11O36 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.09 Å. In the third Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. In the sixth 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 2.55–2.99 Å. There are seven inequivalent Ru+4.36+ sites. In the first Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ru–O bond distances ranging from 1.84–2.06 Å. In the second Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and corners with two equivalent RuO5 square pyramids. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ru–O bond distances ranging from 1.99–2.06 Å. In the third Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra and corners with two equivalent RuO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ru–O bond distances ranging from 1.99–2.06 Å. In the fourth Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ru–O bond distances ranging from 1.84–2.06 Å. In the fifth Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are two shorter (1.99 Å) and four longer (2.04 Å) Ru–O bond lengths. In the sixth Ru+4.36+ site, Ru+4.36+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with five RuO6 octahedra and a cornercorner with one RuO5 square pyramid. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Ru–O bond distances ranging from 1.98–2.07 Å. In the seventh Ru+4.36+ site, Ru+4.36+ is bonded to five O2- atoms to form corner-sharing RuO5 square pyramids. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Ru–O bond distances ranging from 1.96–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ru+4.36+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Ru+4.36+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ru+4.36+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ru+4.36+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ru+4.36+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru+4.36+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.29 Å.

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