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DOE OSTI2020

Materials Data on Ho3Ga15Ru4 by Materials Project

Ho3Ru4Ga15 crystallizes in the orthorhombic Pnma 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 four Ru and twelve Ga atoms. All Ho–Ru bond lengths are 3.35 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.26 Å. In the second Ho site, Ho is bonded to twelve Ga atoms to form distorted face-sharing HoGa12 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.00–3.13 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.99–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Ho and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.52–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Ho and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.78 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Ho, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.91 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Ho, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Ho, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Ho, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Ho, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ho, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAsRu by Materials Project

HfRuAs crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to four Ru and five As atoms. There are two shorter (3.00 Å) and two longer (3.15 Å) Hf–Ru bond lengths. There are a spread of Hf–As bond distances ranging from 2.66–2.79 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to four Ru and five As atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Hf–Ru bond lengths. There are a spread of Hf–As bond distances ranging from 2.74–2.81 Å. In the third Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five As atoms. There are a spread of Hf–Ru bond distances ranging from 2.90–2.99 Å. There are a spread of Hf–As bond distances ranging from 2.76–2.93 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to six Hf, two equivalent Ru, and four As atoms. Both Ru–Ru bond lengths are 2.85 Å. There are two shorter (2.55 Å) and two longer (2.57 Å) Ru–As bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Hf, one Ru, and four As atoms. There are a spread of Ru–As bond distances ranging from 2.53–2.58 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Hf and six Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to six Hf and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrPRu by Materials Project

ZrRuP crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five P atoms. There are two shorter (2.92 Å) and four longer (3.02 Å) Zr–Ru bond lengths. There are one shorter (2.69 Å) and four longer (2.73 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five P atoms. There are two shorter (2.93 Å) and four longer (3.01 Å) Zr–Ru bond lengths. There are a spread of Zr–P bond distances ranging from 2.71–2.73 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six Zr, two equivalent Ru, and four P atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6P4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.76 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Ru–P bond lengths. In the second Ru site, Ru is bonded to six Zr, two Ru, and four P atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6P4Ru2 cuboctahedra. The Ru–Ru bond length is 2.76 Å. There are two shorter (2.46 Å) and two longer (2.52 Å) Ru–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six Zr and three Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to three Zr and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Al2Ru3 by Materials Project

Ce5Ru3Al2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. All Ce–Ru bond lengths are 2.81 Å. The Ce–Al bond length is 3.24 Å. In the second Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are two shorter (2.77 Å) and two longer (3.28 Å) Ce–Ru bond lengths. There are a spread of Ce–Al bond distances ranging from 3.20–3.25 Å. In the third Ce site, Ce is bonded to three Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. There are two shorter (2.81 Å) and one longer (2.82 Å) Ce–Ru bond lengths. The Ce–Al bond length is 3.24 Å. In the fourth Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.76–3.29 Å. There are two shorter (3.21 Å) and two longer (3.24 Å) Ce–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two equivalent Al atoms. Both Ru–Al bond lengths are 2.62 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two Al atoms. Both Ru–Al bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb5Ni(B2Ru5)2 by Materials Project

Nb5Ni(Ru5B2)2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to ten Ru and three equivalent B atoms. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.64–2.95 Å. In the second Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.64 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. B is bonded in a 6-coordinate geometry to three equivalent Nb and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn11SbRu3 by Materials Project

Ru3Zn11Sb crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to ten Zn and one Sb atom. There are a spread of Ru–Zn bond distances ranging from 2.48–2.82 Å. The Ru–Sb bond length is 2.70 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to eight Zn and two equivalent Sb atoms. There are a spread of Ru–Zn bond distances ranging from 2.56–2.76 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Ru–Sb bond lengths. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two Ru, one Zn, and two equivalent Sb atoms. The Zn–Zn bond length is 2.96 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) Zn–Sb bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ru and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.70 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to three Ru, four Zn, and one Sb atom. There are a spread of Zn–Zn bond distances ranging from 2.62–2.94 Å. The Zn–Sb bond length is 2.81 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Ru, four Zn, and one Sb atom. There are two shorter (2.60 Å) and one longer (2.97 Å) Zn–Zn bond lengths. The Zn–Sb bond length is 2.99 Å. In the fifth Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and four equivalent Zn atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Ru and eight Zn atoms. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to four Ru, six Zn, and one Sb atom. The Zn–Sb bond length is 2.89 Å. Sb is bonded in a 9-coordinate geometry to four Ru and nine Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrRu by Materials Project

RuIr is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Ru and six Ir atoms to form RuIr6Ru6 cuboctahedra that share corners with twelve RuIr6Ru6 cuboctahedra, edges with twelve RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent RuIr6Ru6 cuboctahedra, and faces with twelve IrIr6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.72 Å. All Ru–Ir bond lengths are 2.72 Å. In the second Ru site, Ru is bonded to ten equivalent Ru and six Ir atoms to form RuIr6Ru10 cuboctahedra that share corners with ten IrIr6Ru6 cuboctahedra, corners with twelve RuIr6Ru6 cuboctahedra, edges with eight IrIr6Ru6 cuboctahedra, edges with sixteen RuIr6Ru6 cuboctahedra, faces with sixteen equivalent RuIr6Ru10 cuboctahedra, and faces with eighteen IrIr6Ru6 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.72–5.43 Å. All Ru–Ir bond lengths are 2.72 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to six equivalent Ru and six equivalent Ir atoms to form IrIr6Ru6 cuboctahedra that share corners with twelve IrIr6Ru6 cuboctahedra, edges with twelve equivalent RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent IrIr6Ru6 cuboctahedra, and faces with twelve equivalent RuIr6Ru6 cuboctahedra. All Ir–Ir bond lengths are 2.72 Å. In the second Ir site, Ir is bonded to six Ru and six equivalent Ir atoms to form IrIr6Ru6 cuboctahedra that share corners with five equivalent RuIr6Ru10 cuboctahedra, corners with twelve IrIr6Ru6 cuboctahedra, edges with ten RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent IrIr6Ru6 cuboctahedra, and faces with fifteen RuIr6Ru6 cuboctahedra. All Ir–Ru bond lengths are 2.72 Å. All Ir–Ir bond lengths are 2.72 Å. In the third Ir site, Ir is bonded to six Ru and six equivalent Ir atoms to form IrIr6Ru6 cuboctahedra that share corners with five equivalent RuIr6Ru10 cuboctahedra, corners with twelve IrIr6Ru6 cuboctahedra, edges with ten RuIr6Ru6 cuboctahedra, edges with twelve IrIr6Ru6 cuboctahedra, faces with six equivalent IrIr6Ru6 cuboctahedra, and faces with fifteen RuIr6Ru6 cuboctahedra. All Ir–Ir bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sr10Cu(RuO5)4 by Materials Project

Sr10Cu(RuO5)4 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first 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 2.45–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.84 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.90 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.88 Å. In the fifth 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 2.46–2.93 Å. There are two inequivalent Ru+4.75+ sites. In the first Ru+4.75+ site, Ru+4.75+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.93–2.02 Å. In the second Ru+4.75+ site, Ru+4.75+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with three RuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ru–O bond distances ranging from 1.92–2.03 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Cu–O bond distances ranging from 2.04–2.06 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4CuRu octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 2–59°. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr4CuRu octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4CuRu octahedra, and faces with eight OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. In the seventh O2- site, O2- is bonded to four Sr2+, one Ru+4.75+, and one Cu1+ atom to form a mixture of distorted corner, edge, and face-sharing OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the eighth O2- site, O2- is bonded to four Sr2+, one Ru+4.75+, and one Cu1+ atom to form distorted OSr4CuRu octahedra that share corners with fourteen OSr5Ru octahedra, edges with two OSr4Ru2 octahedra, and faces with eight OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the ninth O2- site, O2- is bonded to five Sr2+ and one Cu1+ atom to form distorted OSr5Cu octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4CuRu octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Ru+4.75+ atoms to form distorted OSr4Ru2 octahedra that share corners with fourteen OSr5Cu octahedra, edges with two equivalent OSr4CuRu octahedra, and faces with eight OSr5Ru octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Ru+4.75+ atom to form distorted OSr5Ru octahedra that share corners with seventeen OSr4Ru2 octahedra, edges with eight OSr5Ru octahedra, and faces with four OSr4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Al2Ru3 by Materials Project

Ce5Ru3Al2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.63–3.37 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.26 Å. In the second Ce site, Ce is bonded to three Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. There are a spread of Ce–Ru bond distances ranging from 2.80–2.90 Å. The Ce–Al bond length is 3.22 Å. In the third Ce site, Ce is bonded in a 2-coordinate geometry to four Ru and four Al atoms. There are a spread of Ce–Ru bond distances ranging from 2.84–3.25 Å. There are a spread of Ce–Al bond distances ranging from 3.20–3.27 Å. In the fourth Ce site, Ce is bonded to three equivalent Ru and one Al atom to form distorted corner-sharing CeAlRu3 tetrahedra. All Ce–Ru bond lengths are 2.76 Å. The Ce–Al bond length is 3.19 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two Al atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to six Ce and two equivalent Al atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Ru–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to seven Ce and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pr14(RuO6)6 by Materials Project

Na3Pr14(RuO6)6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share edges with three equivalent RuO6 octahedra. All Na–O bond lengths are 2.42 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.64 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.67 Å. There are three inequivalent Ru+4.50+ sites. In the first Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.97 Å) and four longer (2.02 Å) Ru–O bond length. In the second Ru+4.50+ site, Ru+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (1.97 Å) and three longer (2.07 Å) Ru–O bond lengths. In the third Ru+4.50+ site, Ru+4.50+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ru–O bond lengths are 2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Pr3+, and one Ru+4.50+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, three Pr3+, and one Ru+4.50+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, four Pr3+, and one Ru+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi2(RuO2)6 by Materials Project

NaLi2(RuO2)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.55 Å) and four longer (2.57 Å) Na–O bond lengths. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with twelve RuO6 octahedra, edges with three RuO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 33–68°. There are two shorter (2.17 Å) and four longer (2.18 Å) Li–O bond lengths. There are three inequivalent Ru+3.50+ sites. In the first Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with four equivalent RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. In the second Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with four equivalent RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. In the third Ru+3.50+ site, Ru+3.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with four equivalent LiO6 pentagonal pyramids, edges with four equivalent RuO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ru–O bond distances ranging from 2.01–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with four OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, edges with six OLi2Ru3 trigonal bipyramids, and an edgeedge with one ONaRu3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with four OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, edges with six OLi2Ru3 trigonal bipyramids, and an edgeedge with one ONaRu3 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form distorted OLi2Ru3 trigonal bipyramids that share corners with four OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, edges with six OLi2Ru3 trigonal bipyramids, and an edgeedge with one ONaRu3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Na1+ and three Ru+3.50+ atoms to form distorted ONaRu3 trigonal pyramids that share corners with seven OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, an edgeedge with one OLi2Ru3 trigonal bipyramid, and edges with two ONaRu3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Ru+3.50+ atoms to form distorted ONaRu3 trigonal pyramids that share corners with seven OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, an edgeedge with one OLi2Ru3 trigonal bipyramid, and edges with two ONaRu3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Ru+3.50+ atoms to form distorted ONaRu3 trigonal pyramids that share corners with seven OLi2Ru3 trigonal bipyramids, corners with seven ONaRu3 trigonal pyramids, an edgeedge with one OLi2Ru3 trigonal bipyramid, and edges with two ONaRu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(RuO2)6 by Materials Project

BaRu6O12 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.75 Å) and four longer (3.11 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.73 Å) and four longer (3.11 Å) Ba–O bond lengths. There are three inequivalent Ru+3.67+ sites. In the first Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ru–O bond distances ranging from 1.94–2.07 Å. In the second Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ru–O bond distances ranging from 1.95–2.10 Å. In the third Ru+3.67+ site, Ru+3.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ru–O bond distances ranging from 1.97–2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the third O2- site, O2- is bonded to one Ba2+ and three Ru+3.67+ atoms to form a mixture of distorted edge and corner-sharing OBaRu3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ru+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+ and three Ru+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and three Ru+3.67+ atoms to form a mixture of distorted edge and corner-sharing OBaRu3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3B2Ru5 by Materials Project

Nb3Ru5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to two equivalent Nb, ten Ru, and three B atoms. Both Nb–Nb bond lengths are 3.02 Å. There are a spread of Nb–Ru bond distances ranging from 2.80–2.96 Å. There are one shorter (2.71 Å) and two longer (2.87 Å) Nb–B bond lengths. In the third Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.65 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.19 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Nb and six Ru atoms. There are four shorter (2.19 Å) and two longer (2.22 Å) B–Ru bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Li3(RuO5)4 by Materials Project

Ba7Li3Ru4O20 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent RuO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Li–O bond distances ranging from 1.90–2.08 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Li–O bond lengths are 2.15 Å. There are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one LiO6 octahedra, faces with six RuO6 octahedra, and a faceface with one LiO4 trigonal pyramid. There are a spread of Ba–O bond distances ranging from 2.91–3.00 Å. In the second 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 2.83–3.18 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with six BaO12 cuboctahedra, faces with three equivalent LiO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Ba–O bond distances ranging from 2.91–3.01 Å. In the fourth 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 2.56–2.97 Å. There are two inequivalent Ru+5.75+ sites. In the first Ru+5.75+ site, Ru+5.75+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LiO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Ru–O bond distances ranging from 1.89–2.08 Å. In the second Ru+5.75+ site, Ru+5.75+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent LiO4 trigonal pyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.88–2.08 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two Ru+5.75+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the second O2- site, O2- is bonded to four Ba2+ and two Ru+5.75+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O2- site, O2- is bonded to four Ba2+ and two Ru+5.75+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and three Ba2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four Ba2+, and one Ru+5.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(InRu)2 by Materials Project

Ce3Ru2In2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to three equivalent Ce, four Ru, and three equivalent In atoms. There are two shorter (3.49 Å) and one longer (3.62 Å) Ce–Ce bond lengths. There are a spread of Ce–Ru bond distances ranging from 2.28–3.19 Å. There are two shorter (3.36 Å) and one longer (3.39 Å) Ce–In bond lengths. In the second Ce site, Ce is bonded in a 1-coordinate geometry to one Ce, one Ru, and five In atoms. The Ce–Ce bond length is 3.67 Å. The Ce–Ru bond length is 2.32 Å. There are one shorter (3.26 Å) and four longer (3.63 Å) Ce–In bond lengths. In the third Ce site, Ce is bonded in a 12-coordinate geometry to four Ce, six Ru, and six In atoms. There are a spread of Ce–Ru bond distances ranging from 3.47–3.70 Å. There are a spread of Ce–In bond distances ranging from 3.24–3.43 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 1-coordinate geometry to seven Ce and three equivalent In atoms. There are two shorter (2.87 Å) and one longer (2.91 Å) Ru–In bond lengths. In the second Ru site, Ru is bonded in a 1-coordinate geometry to four Ce and three equivalent In atoms. There are two shorter (2.84 Å) and one longer (2.95 Å) Ru–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Ce, three equivalent Ru, and one In atom. The In–In bond length is 3.10 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Ce, three equivalent Ru, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Si4Ru3 by Materials Project

Zr2Ru3Si4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.71–2.94 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–3.31 Å. There are three inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ru–Si bond distances ranging from 2.37–2.46 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing RuSi6 octahedra. There are a spread of Ru–Si bond distances ranging from 2.38–2.64 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing RuSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Ru–Si bond distances ranging from 2.46–2.69 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four Zr4+, five Ru+2.67+, and one Si4- atom. The Si–Si bond length is 2.61 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four Zr4+, four Ru+2.67+, and one Si4- atom. The Si–Si bond length is 2.57 Å. In the third Si4- site, Si4- is bonded in a 7-coordinate geometry to three Zr4+, four Ru+2.67+, and two Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to four Zr4+ and four Ru+2.67+ atoms. In the fifth Si4- site, Si4- is bonded in a 10-coordinate geometry to four Zr4+ and four Ru+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH18Ru2Br7N6 by Materials Project

Ru2H18(N2Br)3ZnBr4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Ru2H18(N2Br)3 clusters and two ZnBr4 clusters. In each Ru2H18(N2Br)3 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are two shorter (2.13 Å) and one longer (2.14 Å) Ru–N bond lengths. There are two shorter (2.54 Å) and one longer (2.57 Å) Ru–Br bond lengths. In the second Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are one shorter (2.11 Å) and two longer (2.12 Å) Ru–N bond lengths. There are two shorter (2.56 Å) and one longer (2.60 Å) Ru–Br bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In each ZnBr4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.48 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc19(RuBr7)4 by Materials Project

Sc19(RuBr7)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.58 Å. There are a spread of Sc–Br bond distances ranging from 2.68–3.15 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.54 Å. There are a spread of Sc–Br bond distances ranging from 2.78–3.19 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.53 Å. There are a spread of Sc–Br bond distances ranging from 2.80–3.18 Å. In the fourth Sc site, Sc is bonded to three equivalent Ru and three equivalent Br atoms to form edge-sharing ScRu3Br3 octahedra. All Sc–Ru bond lengths are 2.68 Å. All Sc–Br bond lengths are 2.90 Å. In the fifth Sc site, Sc is bonded to three Ru and three Br atoms to form edge-sharing ScRu3Br3 octahedra. There are one shorter (2.66 Å) and two longer (2.69 Å) Sc–Ru bond lengths. There are two shorter (2.92 Å) and one longer (2.93 Å) Sc–Br bond lengths. In the sixth Sc site, Sc is bonded to six Br atoms to form edge-sharing ScBr6 octahedra. There are a spread of Sc–Br bond distances ranging from 2.66–2.79 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six Sc atoms to form distorted edge-sharing RuSc6 octahedra. In the second Ru site, Ru is bonded to six Sc atoms to form distorted edge-sharing RuSc6 octahedra. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the third Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the fourth Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two equivalent Sc atoms. In the seventh Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Sc atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms.

36 MATERIALS SCIENCE↗