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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.

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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.

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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↗
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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.

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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↗
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Materials Data on Ho3Ga15Ru4 by Materials Project

Ho3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. All Ho–Ru bond lengths are 3.35 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.26 Å. In the second Ho site, Ho is bonded to twelve Ga atoms to form distorted face-sharing HoGa12 cuboctahedra. There are a spread of Ho–Ga bond distances ranging from 3.00–3.13 Å. In the third Ho site, Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.99–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Ho and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.52–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Ho and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.78 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Ho, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.91 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.96 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Ho, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.84–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Ho, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.99 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Ho, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Ho, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Ho, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Ho, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ho, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HfAsRu by Materials Project

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

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Materials Data on ZrPRu by Materials Project

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

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Materials Data on Ce5Al2Ru3 by Materials Project

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

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Materials Data on Nb5Ni(B2Ru5)2 by Materials Project

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

36 MATERIALS SCIENCE↗
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Materials Data on Zn11SbRu3 by Materials Project

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

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DOE OSTI2020

Materials Data on IrRu by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Cu(RuO5)4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Al2Ru3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pr14(RuO6)6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi2(RuO2)6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(RuO2)6 by Materials Project

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

36 MATERIALS SCIENCE↗