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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9Ni2(B4Ru9)2 by Materials Project

Ti9Ni2(Ru9B4)2 crystallizes in the tetragonal P4/mbm 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 (2.67 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.83 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the sixth 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.95 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.93 Å. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Ni atom. There are four shorter (2.56 Å) and four longer (2.59 Å) Ti–Ru bond lengths. The Ti–Ni bond length is 2.99 Å. There are five inequivalent Ru sites. In the first 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 second 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 (2.23 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ni and four equivalent B atoms. All Ru–Ni bond lengths are 2.84 Å. All Ru–B bond lengths are 2.21 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.17 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. Ni is bonded in a 12-coordinate geometry to one Ti, eight Ru, three equivalent Ni, and two equivalent B atoms. There are one shorter (2.53 Å) and two longer (2.99 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.53 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. 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 2.71 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.23 Å. In the third B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9Co2(B4Ru9)2 by Materials Project

Ti9Co2(Ru9B4)2 crystallizes in the tetragonal P4/mbm 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 (2.67 Å) and four longer (2.83 Å) Ti–Ru bond lengths. There are two shorter (2.70 Å) and two longer (2.86 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.94 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.94 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.94 Å. In the sixth 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.77–2.99 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.94 Å. In the seventh 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 (2.60 Å) Ti–Ru bond lengths. There are five inequivalent Ru sites. In the first 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 second 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 (2.23 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Co and four equivalent B atoms. All Ru–Co bond lengths are 2.80 Å. All Ru–B bond lengths are 2.22 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Co, and two equivalent B atoms. Both Ru–Co bond lengths are 2.57 Å. Both Ru–B bond lengths are 2.16 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. Co is bonded in a 11-coordinate geometry to eight Ru, one Co, and two equivalent B atoms. The Co–Co bond length is 2.44 Å. Both Co–B bond lengths are 2.52 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. 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 2.70 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.23 Å. In the third B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9Cu2(B4Ru9)2 by Materials Project

Ti9Cu2(Ru9B4)2 crystallizes in the tetragonal P4/mbm 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 (2.67 Å) and four longer (2.82 Å) Ti–Ru bond lengths. There are two shorter (2.71 Å) and two longer (2.84 Å) Ti–B bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ti–Ru bond lengths are 2.59 Å. 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the sixth 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 2.99 Å. There are a spread of Ti–Ru bond distances ranging from 2.78–2.88 Å. There are a spread of Ti–B bond distances ranging from 2.64–2.90 Å. In the seventh Ti site, Ti is bonded in a body-centered cubic geometry to eight Ru and one Cu atom. There are four shorter (2.56 Å) and four longer (2.58 Å) Ti–Ru bond lengths. The Ti–Cu bond length is 3.03 Å. There are five inequivalent Ru sites. In the first 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 second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four B atoms. All Ru–B bond lengths are 2.22 Å. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Cu and four equivalent B atoms. All Ru–Cu bond lengths are 2.86 Å. All Ru–B bond lengths are 2.21 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Cu, and two equivalent B atoms. Both Ru–Cu bond lengths are 2.65 Å. Both Ru–B bond lengths are 2.17 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to six Ti and two equivalent B atoms. Both Ru–B bond lengths are 2.18 Å. Cu is bonded in a 11-coordinate geometry to one Ti, eight Ru, three equivalent Cu, and two equivalent B atoms. There are one shorter (2.45 Å) and two longer (2.99 Å) Cu–Cu bond lengths. Both Cu–B bond lengths are 2.54 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti and six Ru atoms. 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 2.71 Å. There are a spread of B–Ru bond distances ranging from 2.16–2.22 Å. In the third B site, B is bonded in a 6-coordinate geometry to two Ti, six Ru, and one Cu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3(NiRu2)2 by Materials Project

Ho3(Ru2Ni)2 is Hexagonal Laves-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eight Ru and four Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.12 Å. There are a spread of Ho–Ni bond distances ranging from 3.01–3.12 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to seven Ru and five Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.09 Å. There are a spread of Ho–Ni bond distances ranging from 3.00–3.14 Å. In the third Ho site, Ho is bonded in a 12-coordinate geometry to nine Ru and three equivalent Ni atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.15 Å. There are a spread of Ho–Ni bond distances ranging from 3.02–3.12 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded to six Ho, four Ru, and two equivalent Ni atoms to form distorted RuHo6Ni2Ru4 cuboctahedra that share corners with five NiHo6Ni2Ru4 cuboctahedra, corners with thirteen RuHo6Ni2Ru4 cuboctahedra, edges with two equivalent NiHo6Ni2Ru4 cuboctahedra, edges with four equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six NiHo6Ni2Ru4 cuboctahedra, and faces with twelve RuHo6Ni3Ru3 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.61–2.67 Å. There are one shorter (2.62 Å) and one longer (2.63 Å) Ru–Ni bond lengths. In the second Ru site, Ru is bonded to six Ho, three Ru, and three Ni atoms to form RuHo6Ni3Ru3 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six equivalent RuHo6Ni3Ru3 cuboctahedra, faces with nine RuHo6Ni2Ru4 cuboctahedra, and faces with nine NiHo6Ni2Ru4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.61 Å) Ru–Ru bond lengths. There are two shorter (2.62 Å) and one longer (2.66 Å) Ru–Ni bond lengths. In the third Ru site, Ru is bonded to six equivalent Ho, four Ru, and two equivalent Ni atoms to form RuHo6Ni2Ru4 cuboctahedra that share corners with four equivalent NiHo6Ru6 cuboctahedra, corners with fourteen RuHo6Ni2Ru4 cuboctahedra, edges with six equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six equivalent NiHo6Ru6 cuboctahedra, and faces with twelve RuHo6Ni2Ru4 cuboctahedra. Both Ru–Ru bond lengths are 2.60 Å. Both Ru–Ni bond lengths are 2.63 Å. In the fourth Ru site, Ru is bonded to six Ho, two equivalent Ru, and four Ni atoms to form RuHo6Ni4Ru2 cuboctahedra that share corners with four equivalent NiHo6Ru6 cuboctahedra, corners with fourteen RuHo6Ni2Ru4 cuboctahedra, edges with six RuHo6Ni2Ru4 cuboctahedra, faces with eight RuHo6Ni2Ru4 cuboctahedra, and faces with ten NiHo6Ni2Ru4 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Ru–Ni bond lengths. In the fifth Ru site, Ru is bonded to six Ho, four Ru, and two equivalent Ni atoms to form RuHo6Ni2Ru4 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six RuHo6Ni4Ru2 cuboctahedra, faces with seven NiHo6Ni2Ru4 cuboctahedra, and faces with eleven RuHo6Ni2Ru4 cuboctahedra. There are one shorter (2.63 Å) and one longer (2.64 Å) Ru–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Ho, four Ru, and two equivalent Ni atoms to form NiHo6Ni2Ru4 cuboctahedra that share corners with six NiHo6Ni2Ru4 cuboctahedra, corners with twelve RuHo6Ni2Ru4 cuboctahedra, edges with six NiHo6Ni2Ru4 cuboctahedra, faces with four equivalent NiHo6Ni2Ru4 cuboctahedra, and faces with fourteen RuHo6Ni2Ru4 cuboctahedra. Both Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded to six Ho and six Ru atoms to form NiHo6Ru6 cuboctahedra that share corners with eight NiHo6Ni2Ru4 cuboctahedra, corners with ten RuHo6Ni2Ru4 cuboctahedra, edges with six NiHo6Ni2Ru4 cuboctahedra, a faceface with one NiHo6Ni2Ru4 cuboctahedra, and faces with seventeen RuHo6Ni2Ru4 cuboctahedra. In the third Ni site, Ni is bonded to six Ho, four Ru, and two equivalent Ni atoms to form NiHo6Ni2Ru4 cuboctahedra that share corners with eight NiHo6Ru6 cuboctahedra, corners with ten RuHo6Ni2Ru4 cuboctahedra, edges with two equivalent NiHo6Ni2Ru4 cuboctahedra, edges with four equivalent RuHo6Ni2Ru4 cuboctahedra, faces with six NiHo6Ni2Ru4 cuboctahedra, and faces with twelve RuHo6Ni3Ru3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5P12Ru19 by Materials Project

La5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of La–Ru bond distances ranging from 3.08–3.40 Å. There are four shorter (3.11 Å) and two longer (3.17 Å) La–P bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.17 Å) and six longer (3.19 Å) La–Ru bond lengths. All La–P bond lengths are 3.04 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent La and three equivalent P atoms. All Ru–P bond lengths are 2.39 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.86 Å) and four longer (2.92 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.83 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent La, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.86 Å. There are two shorter (2.29 Å) and two longer (2.36 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three La, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.85 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.45 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three La, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.35–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent La and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5P12Ru19 by Materials Project

Ho5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Ho–Ru bond distances ranging from 3.04–3.34 Å. There are four shorter (3.04 Å) and two longer (3.07 Å) Ho–P bond lengths. In the second Ho site, Ho is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.13 Å) and three longer (3.14 Å) Ho–Ru bond lengths. All Ho–P bond lengths are 2.98 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent P atoms. All Ru–P bond lengths are 2.30 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.84 Å) and four longer (2.88 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.79 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Ho, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.82 Å. There are two shorter (2.30 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Ho, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.80 Å. There are a spread of Ru–P bond distances ranging from 2.36–2.41 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Ho, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.29–2.51 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Ho and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ho and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5P12Ru19 by Materials Project

Nd5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Nd–Ru bond distances ranging from 3.07–3.37 Å. There are four shorter (3.08 Å) and two longer (3.13 Å) Nd–P bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.16 Å) and six longer (3.17 Å) Nd–Ru bond lengths. All Nd–P bond lengths are 3.02 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent P atoms. All Ru–P bond lengths are 2.36 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.85 Å) and four longer (2.91 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.82 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Nd, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.84 Å. There are two shorter (2.30 Å) and two longer (2.36 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Nd, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.84 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.42 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Nd, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.33–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Nd and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Nd and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5P12Ru19 by Materials Project

Pr5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Pr–Ru bond distances ranging from 3.08–3.38 Å. There are four shorter (3.10 Å) and two longer (3.15 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.16 Å) and six longer (3.18 Å) Pr–Ru bond lengths. All Pr–P bond lengths are 3.03 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent P atoms. All Ru–P bond lengths are 2.38 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.83 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.85 Å. There are two shorter (2.30 Å) and two longer (2.36 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Pr, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.85 Å. There are a spread of Ru–P bond distances ranging from 2.38–2.44 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Pr, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.34–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm5P12Ru19 by Materials Project

Sm5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Sm–Ru bond distances ranging from 3.06–3.37 Å. There are four shorter (3.08 Å) and two longer (3.12 Å) Sm–P bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.15 Å) and six longer (3.16 Å) Sm–Ru bond lengths. All Sm–P bond lengths are 3.01 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent P atoms. All Ru–P bond lengths are 2.35 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.85 Å) and four longer (2.90 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.82 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.84 Å. There are two shorter (2.30 Å) and two longer (2.35 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Sm, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.83 Å. There are one shorter (2.37 Å) and three longer (2.41 Å) Ru–P bond lengths. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Sm, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.32–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ru atoms.

36 MATERIALS SCIENCE↗