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DOE OSTI2020

Materials Data on ScNb2B2Ru5 by Materials Project

ScNb2Ru5B2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sc is bonded in a 7-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.79–3.01 Å. There are one shorter (2.72 Å) and two longer (2.84 Å) Sc–B bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.65 Å) and four longer (2.66 Å) Nb–Ru bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are six shorter (2.82 Å) and four longer (2.93 Å) Nb–Ru bond lengths. There are one shorter (2.73 Å) and two longer (2.88 Å) Nb–B bond lengths. There are four 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 2.24 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.21 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.20 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to one Sc, two equivalent Nb, and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to two equivalent Sc, one Nb, and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4(Ru4C)3 by Materials Project

Hf4(Ru4C)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ru atoms to form HfRu12 cuboctahedra that share corners with twelve HfRu12 cuboctahedra, faces with six HfRu12 cuboctahedra, and faces with four equivalent CRu6 octahedra. There are a spread of Hf–Ru bond distances ranging from 2.78–2.93 Å. In the second Hf site, Hf is bonded to twelve Ru atoms to form HfRu12 cuboctahedra that share corners with twelve HfRu12 cuboctahedra, faces with six HfRu12 cuboctahedra, and faces with eight CRu6 octahedra. There are a spread of Hf–Ru bond distances ranging from 2.84–2.89 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted single-bond geometry to four equivalent Hf and one C atom. The Ru–C bond length is 1.97 Å. In the second Ru site, Ru is bonded to four equivalent Hf and two C atoms to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.03 Å) and one longer (2.14 Å) Ru–C bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent Hf atoms. In the fourth Ru site, Ru is bonded in a 6-coordinate geometry to four Hf and two equivalent C atoms. Both Ru–C bond lengths are 2.05 Å. In the fifth Ru site, Ru is bonded to four equivalent Hf and two equivalent C atoms to form a mixture of distorted edge, face, and corner-sharing RuHf4C2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–C bond lengths are 2.04 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ru atoms to form CRu6 octahedra that share corners with five CRu6 octahedra and faces with eight HfRu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second C site, C is bonded to six Ru atoms to form CRu6 octahedra that share corners with six CRu6 octahedra and faces with eight equivalent HfRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U4(BRu4)3 by Materials Project

U4(Ru4B)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to twelve Ru atoms to form URu12 cuboctahedra that share corners with twelve URu12 cuboctahedra, faces with six URu12 cuboctahedra, and faces with four equivalent BRu6 octahedra. There are a spread of U–Ru bond distances ranging from 2.82–3.00 Å. In the second U site, U is bonded to twelve Ru atoms to form URu12 cuboctahedra that share corners with twelve URu12 cuboctahedra, faces with six URu12 cuboctahedra, and faces with eight BRu6 octahedra. There are a spread of U–Ru bond distances ranging from 2.91–2.95 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted single-bond geometry to four equivalent U and one B atom. The Ru–B bond length is 2.02 Å. In the second Ru site, Ru is bonded to four equivalent U and two B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are one shorter (2.10 Å) and one longer (2.17 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a distorted square co-planar geometry to four equivalent U atoms. In the fourth Ru site, Ru is bonded to four U and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. Both Ru–B bond lengths are 2.08 Å. In the fifth Ru site, Ru is bonded to four equivalent U and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RuU4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ru–B bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Ru atoms to form BRu6 octahedra that share corners with five BRu6 octahedra and faces with eight URu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second B site, B is bonded to six Ru atoms to form BRu6 octahedra that share corners with six BRu6 octahedra and faces with eight equivalent URu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(B3Ru4)2 by Materials Project

La3Ru8B6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two La, twelve Ru, and six equivalent B atoms. Both La–La bond lengths are 3.21 Å. There are four shorter (3.19 Å) and eight longer (3.21 Å) La–Ru bond lengths. There are four shorter (3.25 Å) and two longer (3.26 Å) La–B bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to one La, ten Ru, and eight equivalent B atoms. There are a spread of La–Ru bond distances ranging from 3.07–3.30 Å. There are a spread of La–B bond distances ranging from 3.05–3.31 Å. In the third La site, La is bonded in a 6-coordinate geometry to one La, ten Ru, and eight equivalent B atoms. There are a spread of La–Ru bond distances ranging from 3.07–3.30 Å. There are a spread of La–B bond distances ranging from 3.05–3.31 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted square co-planar geometry to four La and four B atoms. There are two shorter (2.21 Å) and two longer (2.22 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a distorted square co-planar geometry to four La and four B atoms. There are two shorter (2.19 Å) and two longer (2.26 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 4-coordinate geometry to four equivalent La and four equivalent B atoms. All Ru–B bond lengths are 2.15 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent La and six Ru atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent La and six Ru atoms. There are two shorter (3.25 Å) and one longer (3.26 Å) B–La bond lengths. There are four shorter (2.21 Å) and two longer (2.26 Å) B–Ru bond lengths. In the third B site, B is bonded in a 5-coordinate geometry to four equivalent La and five Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGe2Ru by Materials Project

HfRuGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Ru and eight Ge atoms. There are a spread of Hf–Ru bond distances ranging from 3.06–3.24 Å. There are a spread of Hf–Ge bond distances ranging from 2.71–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to six Ru and seven Ge atoms. There are a spread of Hf–Ru bond distances ranging from 3.06–3.28 Å. There are a spread of Hf–Ge bond distances ranging from 2.80–2.98 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to five Hf, one Ru, and six Ge atoms. The Ru–Ru bond length is 2.85 Å. There are a spread of Ru–Ge bond distances ranging from 2.48–2.67 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Hf, two equivalent Ru, and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.53–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Hf and four Ru atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Hf, three Ru, and one Ge atom. The Ge–Ge bond length is 2.47 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Hf, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Hf and four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta7(B4Ru3)2 by Materials Project

Ta7(Ru3B4)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve B atoms to form face-sharing TaB12 cuboctahedra. All Ta–B bond lengths are 2.43 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.87 Å) Ta–Ru bond lengths. There are four shorter (2.37 Å) and one longer (2.69 Å) Ta–B bond lengths. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.87 Å) Ta–Ru bond lengths. There are a spread of Ta–B bond distances ranging from 2.37–2.69 Å. In the fourth Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are a spread of Ta–Ru bond distances ranging from 2.76–2.87 Å. There are a spread of Ta–B bond distances ranging from 2.37–2.69 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.25 Å) and one longer (2.51 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.24 Å) and one longer (2.52 Å) Ru–B bond lengths. In the third Ru site, Ru is bonded in a 2-coordinate geometry to six Ta and three B atoms. There are two shorter (2.24 Å) and one longer (2.52 Å) Ru–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ta and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms. The B–B bond length is 1.85 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to six Ta, one Ru, and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGeRu by Materials Project

ZrRuGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to four Ru and five Ge atoms. There are two shorter (2.98 Å) and two longer (3.20 Å) Zr–Ru bond lengths. There are a spread of Zr–Ge bond distances ranging from 2.76–2.79 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Ge atoms. There are a spread of Zr–Ru bond distances ranging from 2.90–3.00 Å. There are four shorter (2.79 Å) and one longer (2.96 Å) Zr–Ge bond lengths. In the third Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Ge atoms. There are a spread of Zr–Ru bond distances ranging from 2.98–3.23 Å. There are a spread of Zr–Ge bond distances ranging from 2.77–2.82 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to five Zr, one Ru, and four Ge atoms. The Ru–Ru bond length is 2.90 Å. There are a spread of Ru–Ge bond distances ranging from 2.52–2.62 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to six Zr, two equivalent Ru, and four Ge atoms. There are two shorter (2.56 Å) and two longer (2.64 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr and three Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Zr and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Ge4Ru3 by Materials Project

Yb2Ru3Ge4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Ru and seven Ge atoms. There are a spread of Yb–Ru bond distances ranging from 3.06–3.37 Å. There are a spread of Yb–Ge bond distances ranging from 2.89–3.28 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to two Ru and eight Ge atoms. There are one shorter (3.06 Å) and one longer (3.20 Å) Yb–Ru bond lengths. There are a spread of Yb–Ge bond distances ranging from 2.91–3.06 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to four Yb and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.55 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to three Yb and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.84 Å. In the third Ru site, Ru is bonded in a 6-coordinate geometry to one Yb and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.77 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, five Ru, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, four Ru, and two Ge atoms. There are one shorter (2.71 Å) and one longer (2.89 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to four Yb and four Ru atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, four Ru, and two Ge atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to four Yb and four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Na2Ru3O14 by Materials Project

Ba5Ru3Na2O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent RuO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Na–O bond distances ranging from 2.28–2.38 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with three equivalent RuO6 octahedra, corners with two equivalent RuO5 trigonal bipyramids, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Na–O bond distances ranging from 2.17–2.31 Å. There are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.37 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.20 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 2.70–3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, a faceface with one NaO6 octahedra, faces with six RuO6 octahedra, and a faceface with one NaO5 square pyramid. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. There are three inequivalent Ru+5.33+ sites. In the first Ru+5.33+ site, Ru+5.33+ is bonded to five O2- atoms to form distorted RuO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra and corners with two equivalent NaO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–27°. There is one shorter (1.83 Å) and four longer (1.92 Å) Ru–O bond length. In the second Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO5 square 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 1.87–2.09 Å. In the third Ru+5.33+ site, Ru+5.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent NaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ru–O bond distances ranging from 1.90–2.10 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, three Ba2+, and one Ru+5.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom. In the eighth O2- site, O2- is bonded to four Ba2+ and two Ru+5.33+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, four Ba2+, and one Ru+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiRu by Materials Project

HfRuSi 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 7-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.90 Å) and two longer (3.14 Å) Hf–Ru bond lengths. There are a spread of Hf–Si bond distances ranging from 2.71–2.74 Å. In the second Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Hf–Ru bond distances ranging from 2.89–3.17 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.75 Å. In the third Hf site, Hf is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Hf–Ru bond distances ranging from 2.85–2.95 Å. There are four shorter (2.72 Å) and one longer (2.93 Å) Hf–Si bond lengths. 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 Si atoms. Both Ru–Ru bond lengths are 2.86 Å. There are two shorter (2.53 Å) and two longer (2.57 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to five Hf, one Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Hf and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Hf and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ga15Ru4 by Materials Project

Tb3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Ru and thirteen Ga atoms. All Tb–Ru bond lengths are 3.36 Å. There are a spread of Tb–Ga bond distances ranging from 2.98–3.67 Å. In the second Tb site, Tb is bonded to twelve Ga atoms to form distorted face-sharing TbGa12 cuboctahedra. There are a spread of Tb–Ga bond distances ranging from 3.01–3.14 Å. In the third Tb site, Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.01–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Tb and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Tb and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.79 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Tb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to three Tb, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.97 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Tb, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.85–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Tb, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Tb, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Tb, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Tb, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.51 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.66 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Tb, 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 Tb, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaP4(RuO7)2 by Materials Project

NaP4(RuO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.83 Å. There are two 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 six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 1.98–2.07 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 six PO4 tetrahedra. There are a spread of Ru–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three RuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three RuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three RuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three RuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ru+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ru+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ru+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ru+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ga15Ru4 by Materials Project

Y3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.38 Å) and two longer (3.40 Å) Y–Ru bond lengths. There are a spread of Y–Ga bond distances ranging from 3.02–3.27 Å. In the second Y site, Y is bonded to twelve Ga atoms to form distorted face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.04–3.16 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.02–3.11 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Y and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.74 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Y and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.82 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.92 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and three Ga atoms. There are one shorter (2.58 Å) and two longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two Ru, and one Ga atom. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ga atom. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.91 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Y, 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 Y, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.69 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Y, 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 Y, two Ru, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Nd8(RuO6)4 by Materials Project

Ca3Nd8(RuO6)4 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent RuO6 octahedra and edges with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Ca–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.97 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.82 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.92 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.86 Å. There are two 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 a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Ru–O bond distances ranging from 1.98–2.10 Å. In the second Ru+4.50+ site, Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share an edgeedge with one CaO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.97–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two Nd3+, and one Ru+4.50+ atom to form distorted OCaNd2Ru tetrahedra that share corners with five OCaNd2Ru tetrahedra and an edgeedge with one ONd3Ru tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Nd3+ and one Ru+4.50+ atom. In the third O2- site, O2- is bonded to one Ca2+, two Nd3+, and one Ru+4.50+ atom to form distorted OCaNd2Ru tetrahedra that share corners with five OCaNd2Ru tetrahedra and an edgeedge with one ONd3Ru tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, three Nd3+, and one Ru+4.50+ atom. In the eighth O2- site, O2- is bonded to three Nd3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Ru tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, three Nd3+, and one Ru+4.50+ atom. In the twelfth O2- site, O2- is bonded to three Nd3+ and one Ru+4.50+ atom to form a mixture of distorted edge and corner-sharing ONd3Ru tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ga15Ru4 by Materials Project

Er3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.34 Å) and two longer (3.35 Å) Er–Ru bond lengths. There are a spread of Er–Ga bond distances ranging from 2.97–3.25 Å. In the second Er site, Er is bonded to twelve Ga atoms to form distorted face-sharing ErGa12 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 3.00–3.13 Å. In the third Er site, Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.99–3.08 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Er and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Er and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.78 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Er, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Er, 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 Er, 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 Er, 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 Er, 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 Er, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.89 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Er, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Er, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.66 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Er, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.78 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Er, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAsRu by Materials Project

TiRuAs 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 5-coordinate geometry to four Ru and five As atoms. There are two shorter (2.97 Å) and two longer (3.07 Å) Ti–Ru bond lengths. There are a spread of Ti–As bond distances ranging from 2.53–2.69 Å. In the second Ti site, Ti is bonded in a 9-coordinate geometry to four Ru and five As atoms. All Ti–Ru bond lengths are 2.85 Å. There are a spread of Ti–As bond distances ranging from 2.68–2.74 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Ru and five As atoms. There are a spread of Ti–Ru bond distances ranging from 2.78–2.89 Å. There are a spread of Ti–As bond distances ranging from 2.68–2.92 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, one Ru, and four As atoms. The Ru–Ru bond length is 2.84 Å. There are a spread of Ru–As bond distances ranging from 2.49–2.52 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to six Ti, two equivalent Ru, and four As atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Ti and three Ru atoms. In the second As site, As is bonded in a 1-coordinate geometry to three Ti and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ga15Ru4 by Materials Project

Dy3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.35 Å) and two longer (3.36 Å) Dy–Ru bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.98–3.26 Å. In the second Dy site, Dy is bonded to twelve Ga atoms to form distorted face-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.14 Å. In the third Dy site, Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.01–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Dy and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Dy and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.79 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Dy, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Dy, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.97 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Dy, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.85–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Dy, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.00 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Dy, 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 Dy, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Dy, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, 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 Dy, 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 Dy, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaSiRu by Materials Project

TaRuSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. 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 2.79–2.88 Å. There are a spread of Ta–Si bond distances ranging from 2.67–2.85 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.89 Å) and two longer (3.07 Å) Ta–Ru bond lengths. There are a spread of Ta–Si bond distances ranging from 2.59–2.68 Å. In the third Ta site, Ta is bonded in a 9-coordinate geometry to four Ru and five Si atoms. There are two shorter (2.84 Å) and two longer (2.88 Å) Ta–Ru bond lengths. There are a spread of Ta–Si bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to six Ta, two equivalent Ru, and four Si atoms. Both Ru–Ru bond lengths are 2.80 Å. There are two shorter (2.47 Å) and two longer (2.49 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four Ta, one Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.49 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Ru atoms.

36 MATERIALS SCIENCE↗