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DOE OSTI2020

Materials Data on BaZnRu5O11 by Materials Project

BaZnRu5O11 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent RuO6 octahedra, edges with three equivalent ZnO5 trigonal bipyramids, and faces with six equivalent RuO6 octahedra. There are nine shorter (2.94 Å) and three longer (2.97 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, edges with six RuO6 octahedra, edges with three ZnO5 trigonal bipyramids, and faces with six RuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.19 Å. There are four inequivalent Ru+3.60+ sites. In the first Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, corners with three ZnO5 trigonal bipyramids, faces with three BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ru–O bond distances ranging from 1.99–2.07 Å. In the second Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with two ZnO5 trigonal bipyramids, edges with two BaO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Ru–O bond distances ranging from 2.02–2.07 Å. In the third Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are three shorter (2.04 Å) and three longer (2.05 Å) Ru–O bond lengths. In the fourth Ru+3.60+ site, Ru+3.60+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with four RuO6 octahedra, corners with two equivalent ZnO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ru–O bond distances ranging from 2.02–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are three shorter (1.92 Å) and two longer (2.49 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with twelve RuO6 octahedra and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Zn–O bond distances ranging from 1.91–2.34 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ru+3.60+ and one Zn2+ atom to form distorted corner-sharing OZnRu3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+3.60+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ru+3.60+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru+3.60+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ru+3.60+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, two equivalent Ru+3.60+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+3.60+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba2Ru7O18 by Materials Project

Ba2Ru7O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. There are four inequivalent Ru+4.57+ sites. In the first Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ru–O bond distances ranging from 1.90–2.06 Å. In the second Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ru–O bond distances ranging from 1.86–2.10 Å. In the third Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ru–O bond distances ranging from 1.93–2.01 Å. In the fourth Ru+4.57+ site, Ru+4.57+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Ru–O bond distances ranging from 1.86–2.09 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+4.57+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ru+4.57+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Ru+4.57+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Ru+4.57+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Ru+4.57+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ru+4.57+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ru+4.57+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce16Ru9 by Materials Project

Ce16Ru9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Ce and six Ru atoms. The Ce–Ce bond length is 3.98 Å. There are a spread of Ce–Ru bond distances ranging from 3.06–3.18 Å. In the second Ce site, Ce is bonded in a 2-coordinate geometry to one Ce and four Ru atoms. The Ce–Ce bond length is 3.33 Å. There are a spread of Ce–Ru bond distances ranging from 2.59–3.13 Å. In the third Ce site, Ce is bonded to one Ce and four Ru atoms to form a mixture of distorted edge and corner-sharing CeCeRu4 trigonal pyramids. The Ce–Ce bond length is 3.48 Å. There are a spread of Ce–Ru bond distances ranging from 2.67–3.01 Å. In the fourth Ce site, Ce is bonded in a 4-coordinate geometry to one Ce and four Ru atoms. The Ce–Ce bond length is 3.79 Å. There are two shorter (2.86 Å) and two longer (3.20 Å) Ce–Ru bond lengths. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Ce–Ru bond distances ranging from 2.65–3.44 Å. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to twelve Ce and six equivalent Ru atoms. All Ce–Ru bond lengths are 3.74 Å. In the seventh Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ce and six equivalent Ru atoms. All Ce–Ru bond lengths are 3.88 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 3-coordinate geometry to nine Ce atoms. In the second Ru site, Ru is bonded in a 7-coordinate geometry to nine Ce atoms. In the third Ru site, Ru is bonded in a 7-coordinate geometry to seven Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ru5C14(SO7)2 by Materials Project

RuRu4C5S2O5(CO)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, and two Ru4C5S2O5 clusters. In each Ru4C5S2O5 cluster, there are four inequivalent Ru+3.20+ sites. In the first Ru+3.20+ site, Ru+3.20+ is bonded in a distorted rectangular see-saw-like geometry to two C+1.14+ and two S2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Ru–C bond length. There are one shorter (2.52 Å) and one longer (2.54 Å) Ru–S bond lengths. In the second Ru+3.20+ site, Ru+3.20+ is bonded in a distorted rectangular see-saw-like geometry to two C+1.14+ and two S2- atoms. There is one shorter (1.86 Å) and one longer (1.87 Å) Ru–C bond length. Both Ru–S bond lengths are 2.52 Å. In the third Ru+3.20+ site, Ru+3.20+ is bonded in a 5-coordinate geometry to two S2- atoms. Both Ru–S bond lengths are 2.50 Å. In the fourth Ru+3.20+ site, Ru+3.20+ is bonded in a 5-coordinate geometry to two S2- atoms. Both Ru–S bond lengths are 2.50 Å. There are five inequivalent C+1.14+ sites. In the first C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+1.14+ site, C+1.14+ is bonded in a single-bond geometry to one Ru+3.20+ and one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ru+3.20+ and one O2- atom. The S–O bond length is 3.49 Å. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ru+3.20+ and one O2- atom. The S–O bond length is 3.45 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.14+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2Ru6C18SO20 by Materials Project

(Ru)2Ru4H2SO2(CO)18 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of thirty-six formaldehyde molecules, four ruthenium molecules, and two Ru4H2SO2 clusters. In each Ru4H2SO2 cluster, there are four inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The Ru–S bond length is 2.49 Å. The Ru–O bond length is 2.17 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one S2- and one O2- atom. The Ru–S bond length is 2.51 Å. The Ru–O bond length is 2.15 Å. In the third Ru+2.67+ site, Ru+2.67+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The Ru–S bond length is 2.48 Å. The Ru–O bond length is 2.17 Å. In the fourth Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to one S2- and one O2- atom. The Ru–S bond length is 2.52 Å. The Ru–O bond length is 2.15 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a 4-coordinate geometry to four Ru+2.67+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ru+2.67+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2FeB2Ru3Rh2 by Materials Project

Ti2Ru3FeRh2B2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.71–2.88 Å. There are two shorter (2.75 Å) and two longer (2.94 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.51–2.87 Å. In the second Ti site, Ti is bonded in a 11-coordinate geometry to six Ru, four Rh, and three B atoms. There are a spread of Ti–Ru bond distances ranging from 2.73–2.91 Å. There are two shorter (2.72 Å) and two longer (2.78 Å) Ti–Rh bond lengths. There are a spread of Ti–B bond distances ranging from 2.57–2.80 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.53 Å. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.54 Å. Both Ru–B bond lengths are 2.13 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Rh atoms. All Fe–Rh bond lengths are 2.54 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Ru atoms. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent B atoms. All Rh–B bond lengths are 2.20 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four Ti, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.14 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Ti, four Ru, and two equivalent Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to three Ti, two equivalent Ru, and four Rh atoms.

36 MATERIALS SCIENCE↗
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↗