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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↗
DOE OSTI2020

Materials Data on TiGeRu by Materials Project

TiRuGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 11-coordinate geometry to six Ru and five Ge atoms. There are a spread of Ti–Ru bond distances ranging from 2.75–2.90 Å. There are four shorter (2.71 Å) and one longer (2.94 Å) Ti–Ge bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Ru and five Ge atoms. Both Ti–Ru bond lengths are 2.88 Å. There are two shorter (2.67 Å) and three longer (2.68 Å) Ti–Ge bond lengths. In the third Ti site, Ti is bonded in a 9-coordinate geometry to four Ru and five Ge atoms. There are two shorter (2.83 Å) and two longer (2.88 Å) Ti–Ru bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.68–2.74 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four Ti and four Ge atoms. All Ru–Ge bond lengths are 2.53 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three Ti and six Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Y2Ru3PtO18 by Materials Project

Ba6Y2Ru3PtO18 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one PtO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.97–3.07 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent YO6 octahedra, and faces with three equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ba–O bond distances ranging from 2.98–3.20 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 PtO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.93–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent YO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.17 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two YO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent PtO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two YO6 octahedra, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.97–3.01 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent PtO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.19 Å) and three longer (2.26 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (2.22 Å) and three longer (2.24 Å) Y–O bond lengths. There are three inequivalent Ru+4.67+ sites. In the first Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. In the second Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.98 Å) and three longer (2.05 Å) Ru–O bond lengths. In the third Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.94 Å) and three longer (2.07 Å) Ru–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent YO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.00 Å) and three longer (2.07 Å) Pt–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Ru+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Y3+, and one Pt4+ atom. In the fifth O2- site, O2- is bonded to four Ba2+, one Ru+4.67+, and one Pt4+ atom to form a mixture of distorted corner and face-sharing OBa4RuPt octahedra. The corner-sharing octahedra tilt angles range from 6–60°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZn2Ru2C4(ClO12)2 by Materials Project

KRu2Zn2C4(O11Cl)2O2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one KRu2Zn2C4(O11Cl)2 framework. In the KRu2Zn2C4(O11Cl)2 framework, K is bonded in a 9-coordinate geometry to six O and three Cl atoms. There are a spread of K–O bond distances ranging from 2.62–2.92 Å. There are a spread of K–Cl bond distances ranging from 3.01–3.31 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square pyramidal geometry to four O and one Cl atom. All Ru–O bond lengths are 1.99 Å. The Ru–Cl bond length is 2.40 Å. In the second Ru site, Ru is bonded in a distorted square pyramidal geometry to four O and one Cl atom. There is two shorter (1.97 Å) and two longer (1.99 Å) Ru–O bond length. The Ru–Cl bond length is 2.39 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are two shorter (2.02 Å) and four longer (2.19 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.57 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.24–1.33 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ru, and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ru and one C atom. In the tenth O site, O is bonded in a single-bond geometry to one Zn atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one C atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Ru atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one K and one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Plasma-Initiated Graft Polymerization of Acrylic Acid onto Fluorine-Doped Tin Oxide as a Platform for Immobilization of Water-Oxidation Catalysts

The discovery of new and versatile strategies for the immobilization of molecular water-oxidation catalysts (WOCs) is crucial for developing clean energy conversion devices [e.g., (photo)electrocatalytic cells for water splitting]. The traditional approach for surface attachment to transparent conductive oxides [e.g., fluorine doped tin oxide (FTO)] is via synthetic modification of the ligand architecture to incorporate functional groups such as carboxylic acids (-COOH) or phosphonates (-PO 3 H 2 ) prior to immobilization. However, challenges arising from desorption and the cumbersome derivatizations steps have limited the scope and applications of surface-bound WOCs. Herein, we report the successful immobilization of underivatized Ru(II)-based WOCs (Ru–Cat1 = [Ru(tpy) (bpy) (H 2 O)] 2+ (tpy = 2,2':6'2"–terpyridine and bpy = 2,2;-bipyridine) and Ru–Cat2 = [Ru(Mebimpy) (bpy) (H 2 O)] 2+ (Mebimpy = 2,6-bis(1-methylbenzimidazol-2-yl) pyridine)) and the Ru(II) polypyridyl chromophore Ru–C3 = [Ru(bpy) 3 ] 2+ onto a FTO plasma-grafted poly(acrylic acid) surface (PAA|FTO). Various characterization techniques such as attenuated total reflectance Fourier transform infrared spectroscopy, scanning electron microscopy, atomic force microscopy, and cyclic voltammetry measurements provide evidence for the plasma-induced grafted PAA|FTO film and immobilization. Surface stability and electrocatalytic properties of these new hybrid composite films upon cycling were investigated at different pH values. Immobilized Ru–Cat1 and Ru–Cat2 onto PAA|FTO displayed pH-dependent (RuIII/RuII) couples and onset potentials indicative of PCET (proton-coupled electron transfer) reactions. Based on cyclic voltammetry results and spectroscopic monitoring, the immobilized WOCs Ru–Cat1 and Ru–Cat2 exhibited a higher surface stability in neutral aqueous solutions relative to Ru–C3 upon electrochemical oxidation. Furthermore, we attribute the surface PCET and stability to the presence of a water ligand in the coordination sphere of immobilized Ru–Cat1 and Ru–Cat2 which can H-bond with negatively charged carboxylate groups of the cross-linked PAA brushes. Our findings demonstrate that the plasma-grafted polymeric network onto FTO offers a versatile platform to directly anchor unmodified homogeneous WOCs or chromophores for potential applications in solar-to-fuel energy conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on AgAsRu2 by Materials Project

Ru2AgAs crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Ru, six equivalent Ag, and four equivalent As atoms. All Ru–Ru bond lengths are 2.73 Å. All Ru–Ag bond lengths are 3.15 Å. All Ru–As bond lengths are 2.73 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Ru and four equivalent Ag atoms. All Ru–Ag bond lengths are 2.73 Å. Ag is bonded in a distorted body-centered cubic geometry to ten Ru and four equivalent As atoms. All Ag–As bond lengths are 2.73 Å. As is bonded in a distorted body-centered cubic geometry to four equivalent Ru and four equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2(PdRu)3 by Materials Project

Ta2(RuPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ta is bonded to six Ru and six Pd atoms to form TaPd6Ru6 cuboctahedra that share corners with four equivalent RuTa4Pd4 cuboctahedra, corners with twelve equivalent TaPd6Ru6 cuboctahedra, edges with two equivalent RuTa4Pd4 cuboctahedra, edges with twelve PdTa4Pd2Ru6 cuboctahedra, faces with six equivalent TaPd6Ru6 cuboctahedra, and faces with six PdTa4Pd2Ru6 cuboctahedra. There are a spread of Ta–Ru bond distances ranging from 2.71–2.78 Å. All Ta–Pd bond lengths are 2.81 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ta and four equivalent Pd atoms to form distorted RuTa4Pd4 cuboctahedra that share corners with eight equivalent TaPd6Ru6 cuboctahedra, corners with sixteen PdTa4Pd2Ru6 cuboctahedra, edges with four equivalent TaPd6Ru6 cuboctahedra, edges with four equivalent RuTa4Pd4 cuboctahedra, edges with four equivalent PdTa4Pd2Ru6 cuboctahedra, and faces with two equivalent PdTa4Pd4Ru4 cuboctahedra. All Ru–Pd bond lengths are 2.74 Å. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Ta and eight Pd atoms. There are four shorter (2.78 Å) and four longer (2.81 Å) Ru–Pd bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Ta and four equivalent Pd atoms. All Ru–Pd bond lengths are 2.78 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ta, six Ru, and two equivalent Pd atoms to form distorted PdTa4Pd2Ru6 cuboctahedra that share corners with four equivalent RuTa4Pd4 cuboctahedra, corners with twelve equivalent PdTa4Pd2Ru6 cuboctahedra, edges with two equivalent RuTa4Pd4 cuboctahedra, edges with four equivalent PdTa4Pd4Ru4 cuboctahedra, edges with eight equivalent TaPd6Ru6 cuboctahedra, faces with four equivalent TaPd6Ru6 cuboctahedra, and faces with eight PdTa4Pd2Ru6 cuboctahedra. Both Pd–Pd bond lengths are 2.75 Å. In the second Pd site, Pd is bonded to four equivalent Ta, four equivalent Ru, and four equivalent Pd atoms to form distorted PdTa4Pd4Ru4 cuboctahedra that share corners with four equivalent PdTa4Pd4Ru4 cuboctahedra, corners with eight equivalent RuTa4Pd4 cuboctahedra, edges with eight equivalent TaPd6Ru6 cuboctahedra, edges with eight equivalent PdTa4Pd2Ru6 cuboctahedra, faces with two equivalent RuTa4Pd4 cuboctahedra, faces with four equivalent TaPd6Ru6 cuboctahedra, and faces with eight PdTa4Pd2Ru6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2CoGe4Ru3 by Materials Project

Ce2Ru3CoGe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to six Ru, two equivalent Co, and eight Ge atoms. All Ce–Ru bond lengths are 3.28 Å. Both Ce–Co bond lengths are 3.28 Å. There are four shorter (3.24 Å) and four longer (3.26 Å) Ce–Ge bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.44 Å. In the second Ru site, Ru is bonded to four equivalent Ce and four equivalent Ge atoms to form distorted RuCe4Ge4 cuboctahedra that share edges with four equivalent RuCe4Ge4 cuboctahedra and faces with four equivalent CoCe4Ge4 cuboctahedra. All Ru–Ge bond lengths are 2.42 Å. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.44 Å. Co is bonded to four equivalent Ce and four equivalent Ge atoms to form distorted CoCe4Ge4 cuboctahedra that share edges with four equivalent CoCe4Ge4 cuboctahedra and faces with four equivalent RuCe4Ge4 cuboctahedra. All Co–Ge bond lengths are 2.42 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ru, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four Ru, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12MnRu5(ClO6)4 by Materials Project

Ba12MnRu5(O6Cl)4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.71 Å) and six longer (3.00 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. All Ba–O bond lengths are 2.56 Å. There are one shorter (3.22 Å) and three longer (3.52 Å) Ba–Cl bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.24 Å) and three longer (3.53 Å) Ba–Cl bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent MnO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are six shorter (2.97 Å) and six longer (3.04 Å) Ba–O bond lengths. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.96–3.05 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are three inequivalent Ru+5.20+ sites. In the first Ru+5.20+ site, Ru+5.20+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are three shorter (1.90 Å) and three longer (2.11 Å) Ru–O bond lengths. In the second Ru+5.20+ site, Ru+5.20+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one MnO6 octahedra. There are three shorter (1.89 Å) and three longer (2.12 Å) Ru–O bond lengths. In the third Ru+5.20+ site, Ru+5.20+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Mn2+, and one Ru+5.20+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+5.20+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+5.20+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+5.20+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Ru2 by Materials Project

Ru2Ge3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.45–2.69 Å. In the second Ru site, Ru is bonded to six Ge atoms to form distorted edge-sharing RuGe6 octahedra. There are a spread of Ru–Ge bond distances ranging from 2.42–2.57 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.45–2.90 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Ru atoms. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five Ru atoms. In the third Ge site, Ge is bonded in a 5-coordinate geometry to five Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be17Ru3 by Materials Project

Be17Ru3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.20–2.46 Å. Both Be–Ru bond lengths are 2.42 Å. In the second Be site, Be is bonded to nine Be and three equivalent Ru atoms to form a mixture of edge and face-sharing BeBe9Ru3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.05–2.23 Å. There are one shorter (2.51 Å) and two longer (2.53 Å) Be–Ru bond lengths. In the third Be site, Be is bonded to ten Be and two equivalent Ru atoms to form distorted BeBe10Ru2 cuboctahedra that share corners with four equivalent BeBe10Ru2 cuboctahedra, an edgeedge with one BeBe10Ru2 cuboctahedra, and faces with six equivalent BeBe9Ru3 cuboctahedra. All Be–Be bond lengths are 2.21 Å. Both Be–Ru bond lengths are 2.61 Å. In the fourth Be site, Be is bonded in a 9-coordinate geometry to six Be and three equivalent Ru atoms. There are three shorter (2.12 Å) and three longer (2.17 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.44 Å. In the fifth Be site, Be is bonded in a 10-coordinate geometry to seven Be and three equivalent Ru atoms. There are one shorter (2.17 Å) and two longer (2.21 Å) Be–Be bond lengths. There are a spread of Be–Ru bond distances ranging from 2.39–2.47 Å. In the sixth Be site, Be is bonded in a distorted q6 geometry to six Be and three equivalent Ru atoms. The Be–Be bond length is 2.12 Å. There are one shorter (2.40 Å) and two longer (2.51 Å) Be–Ru bond lengths. Ru is bonded in a 4-coordinate geometry to sixteen Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Al3Ru)4 by Materials Project

Ce3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Ce–Ru bond lengths are 3.38 Å. There are a spread of Ce–Al bond distances ranging from 2.99–3.23 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Ce and eight Al atoms. There are four shorter (2.57 Å) and four longer (2.70 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.61 Å) Ru–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to three equivalent Ce and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al3(BRu2)2 by Materials Project

Ru4Al3B2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to six Al and two equivalent B atoms. There are four shorter (2.56 Å) and two longer (2.59 Å) Ru–Al bond lengths. Both Ru–B bond lengths are 2.16 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Al and four equivalent B atoms. There are two shorter (2.64 Å) and four longer (2.87 Å) Ru–Al bond lengths. All Ru–B bond lengths are 2.28 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. In the second Al site, Al is bonded to eight equivalent Ru and four equivalent B atoms to form distorted face-sharing AlB4Ru8 cuboctahedra. All Al–B bond lengths are 2.34 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Ru, one Al, and two equivalent B atoms. The Al–Al bond length is 2.62 Å. Both Al–B bond lengths are 2.65 Å. B is bonded in a 7-coordinate geometry to six Ru and three Al atoms.

36 MATERIALS SCIENCE↗