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DOE OSTI2020

Materials Data on Pr3(Al3Ru)4 by Materials Project

Pr3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to four equivalent Ru and eleven Al atoms. All Pr–Ru bond lengths are 3.41 Å. There are a spread of Pr–Al bond distances ranging from 2.97–3.24 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.43 Å) and six longer (2.61 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Pr and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Ru atoms. In the fourth Al site, Al is bonded to three equivalent Pr and two equivalent Ru atoms to form distorted corner-sharing AlPr3Ru2 trigonal bipyramids.

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Materials Data on LiP4(RuO7)2 by Materials Project

LiP4(RuO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.23–2.81 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 1.98–2.07 Å. There are two 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 38–57°. There are a spread of P–O bond distances ranging from 1.53–1.61 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 28–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ru+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ru+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ru+3.50+, and one P5+ atom.

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Materials Data on Er3(Al3Ru)4 by Materials Project

Er3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Er–Ru bond lengths are 3.36 Å. There are a spread of Er–Al bond distances ranging from 2.96–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.58 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Er and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.54–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Er and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Er and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Er and two equivalent Ru atoms.

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Materials Data on Tb3(Al3Ru)4 by Materials Project

Tb3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Tb–Ru bond lengths are 3.38 Å. There are a spread of Tb–Al bond distances ranging from 2.96–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Tb and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.56–2.70 Å. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.40 Å) and six longer (2.59 Å) Ru–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb and two equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three Ru atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Tb and three equivalent Ru atoms. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three equivalent Tb and two equivalent Ru atoms.

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Materials Data on Cr3Ru3C2 by Materials Project

Cr3Ru3C2 is H-Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent C atoms. All Cr–Ru bond lengths are 2.66 Å. All Cr–C bond lengths are 1.92 Å. In the second Cr site, Cr is bonded to six equivalent C atoms to form edge-sharing CrC6 octahedra. All Cr–C bond lengths are 2.03 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to three equivalent Cr and three equivalent Ru atoms to form distorted RuCr3Ru3 cuboctahedra that share corners with nine RuCr3Ru3 cuboctahedra, corners with six equivalent CCr6 octahedra, edges with fifteen RuCr3Ru3 cuboctahedra, and a faceface with one CCr6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ru–Ru bond lengths are 2.72 Å. In the second Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with eighteen RuCr3Ru3 cuboctahedra, edges with eighteen RuCr3Ru3 cuboctahedra, and faces with six equivalent RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. C is bonded to six Cr atoms to form CCr6 octahedra that share corners with six equivalent RuCr3Ru3 cuboctahedra, corners with three equivalent CCr6 octahedra, edges with nine equivalent CCr6 octahedra, and a faceface with one RuCr3Ru3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on La7Ru3 by Materials Project

La7Ru3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded to four Ru atoms to form a mixture of distorted corner and edge-sharing LaRu4 tetrahedra. There are a spread of La–Ru bond distances ranging from 3.04–3.11 Å. In the second La site, La is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of La–Ru bond distances ranging from 2.92–3.18 Å. In the third La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.75 Å) and one longer (2.88 Å) La–Ru bond lengths. In the fourth La site, La is bonded in a 2-coordinate geometry to three Ru atoms. There are a spread of La–Ru bond distances ranging from 2.76–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 7-coordinate geometry to seven La atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to eight La atoms.

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Materials Data on TaRu3 by Materials Project

TaRu3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta is bonded to six equivalent Ta and six equivalent Ru atoms to form distorted TaTa6Ru6 cuboctahedra that share corners with six equivalent TaTa6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent TaTa6Ru6 cuboctahedra, edges with twelve equivalent RuTa3Ru9 cuboctahedra, faces with six equivalent TaTa6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ta–Ta bond lengths are 2.78 Å. All Ta–Ru bond lengths are 2.88 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent TaTa6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent TaTa6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.65 Å) and six longer (2.78 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent Ta and nine Ru atoms to form distorted RuTa3Ru9 cuboctahedra that share corners with eighteen equivalent RuTa3Ru9 cuboctahedra, edges with six equivalent TaTa6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent TaTa6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å.

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Materials Data on SmRu2 by Materials Project

SmRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve Ru atoms. There are nine shorter (3.13 Å) and three longer (3.26 Å) Sm–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Sm and six equivalent Ru atoms to form a mixture of edge, corner, and face-sharing RuSm6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.77 Å. In the second Ru site, Ru is bonded to six equivalent Sm and six Ru atoms to form a mixture of edge, corner, and face-sharing RuSm6Ru6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.72 Å) Ru–Ru bond lengths.

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Materials Data on UAlRu by Materials Project

URuAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Ru atoms. There are one shorter (2.88 Å) and four longer (2.90 Å) U–Ru bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of U–Ru bond distances ranging from 2.86–2.92 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six U and three Al atoms. All Ru–Al bond lengths are 2.65 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to three U and six Al atoms. There are two shorter (2.62 Å) and four longer (2.63 Å) Ru–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four Ru atoms to form a mixture of distorted edge and corner-sharing AlRu4 tetrahedra. In the second Al site, Al is bonded to four Ru atoms to form a mixture of distorted edge and corner-sharing AlRu4 tetrahedra.

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Materials Data on UGaRu by Materials Project

UGaRu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Ru and six Ga atoms. There are four shorter (2.89 Å) and one longer (2.92 Å) U–Ru bond lengths. There are two shorter (3.09 Å) and four longer (3.24 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Ru and six Ga atoms. There are a spread of U–Ru bond distances ranging from 2.87–2.90 Å. There are two shorter (3.10 Å) and four longer (3.24 Å) U–Ga bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six U and three Ga atoms. All Ru–Ga bond lengths are 2.66 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are two shorter (2.61 Å) and four longer (2.62 Å) Ru–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six U, four Ru, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.80 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six U, four Ru, and two Ga atoms. The Ga–Ga bond length is 2.79 Å.

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Materials Data on VRu4 by Materials Project

VRu4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. V is bonded in a 4-coordinate geometry to four equivalent Ru atoms. All V–Ru bond lengths are 2.49 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent V and two equivalent Ru atoms. Both Ru–Ru bond lengths are 2.74 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to ten Ru atoms. There are a spread of Ru–Ru bond distances ranging from 2.63–2.83 Å.

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Materials Data on Sm3(Al3Ru)4 by Materials Project

Sm3(RuAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to four equivalent Ru and eleven Al atoms. All Sm–Ru bond lengths are 3.38 Å. There are a spread of Sm–Al bond distances ranging from 2.95–3.22 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.41 Å) and six longer (2.59 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sm and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.56–2.69 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to three equivalent Sm and three equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sm and three Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Sm and two equivalent Ru atoms. In the fourth Al site, Al is bonded to three equivalent Sm and two equivalent Ru atoms to form distorted corner-sharing AlSm3Ru2 trigonal bipyramids.

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Materials Data on NbBRu by Materials Project

NbRuB crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are four shorter (2.77 Å) and two longer (2.89 Å) Nb–Ru bond lengths. There are a spread of Nb–B bond distances ranging from 2.38–2.70 Å. In the second Nb site, Nb is bonded in a 11-coordinate geometry to six Ru and five B atoms. There are two shorter (2.73 Å) and four longer (2.78 Å) Nb–Ru bond lengths. There are four shorter (2.50 Å) and one longer (2.60 Å) Nb–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to six Nb and three B atoms. There are two shorter (2.23 Å) and one longer (2.48 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Nb and four B atoms. There are two shorter (2.24 Å) and two longer (2.45 Å) Ru–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three Nb and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Nb, two Ru, and one B atom. The B–B bond length is 1.91 Å.

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Materials Data on Dy3(Al3Ru)4 by Materials Project

Dy3Ru4Al12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to four equivalent Ru and eleven Al atoms. All Dy–Ru bond lengths are 3.36 Å. There are a spread of Dy–Al bond distances ranging from 2.94–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.54–2.68 Å. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.58 Å) Ru–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Ru atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three Ru atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Dy and two equivalent Ru atoms.

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Materials Data on NdRu2 by Materials Project

NdRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Nd–Ru bond distances ranging from 3.14–3.27 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Nd and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuNd6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å. In the second Ru site, Ru is bonded to six equivalent Nd and six Ru atoms to form a mixture of face, edge, and corner-sharing RuNd6Ru6 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.72 Å) Ru–Ru bond lengths.

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Materials Data on CuP4(RuO7)2 by Materials Project

CuP4(RuO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 1.99–2.13 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 2.00–2.04 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.97 Å. There are two 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 41–57°. There are a spread of P–O bond distances ranging from 1.53–1.62 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 32–60°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ru+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ru+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ru+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Ru+3.50+, one Cu1+, and one P5+ atom.

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Materials Data on TbRu2 by Materials Project

TbRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Tb–Ru bond distances ranging from 3.10–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Tb and six equivalent Ru atoms to form a mixture of face, edge, and corner-sharing RuTb6Ru6 cuboctahedra. All Ru–Ru bond lengths are 2.74 Å. In the second Ru site, Ru is bonded to six equivalent Tb and six Ru atoms to form a mixture of face, edge, and corner-sharing RuTb6Ru6 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.71 Å) Ru–Ru bond lengths.

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Materials Data on NbRu3 by Materials Project

Ru3Nb is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nb is bonded to six equivalent Nb and six equivalent Ru atoms to form NbNb6Ru6 cuboctahedra that share corners with six equivalent NbNb6Ru6 cuboctahedra, corners with twelve equivalent RuRu12 cuboctahedra, edges with six equivalent NbNb6Ru6 cuboctahedra, edges with twelve equivalent RuNb3Ru9 cuboctahedra, faces with six equivalent NbNb6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Nb–Nb bond lengths are 2.78 Å. All Nb–Ru bond lengths are 2.88 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Ru atoms to form RuRu12 cuboctahedra that share corners with six equivalent RuRu12 cuboctahedra, corners with twelve equivalent NbNb6Ru6 cuboctahedra, edges with eighteen RuRu12 cuboctahedra, faces with two equivalent NbNb6Ru6 cuboctahedra, and faces with eighteen RuRu12 cuboctahedra. There are six shorter (2.66 Å) and six longer (2.78 Å) Ru–Ru bond lengths. In the second Ru site, Ru is bonded to three equivalent Nb and nine Ru atoms to form distorted RuNb3Ru9 cuboctahedra that share corners with eighteen equivalent RuNb3Ru9 cuboctahedra, edges with six equivalent NbNb6Ru6 cuboctahedra, edges with twelve RuRu12 cuboctahedra, faces with six equivalent NbNb6Ru6 cuboctahedra, and faces with fourteen RuRu12 cuboctahedra. All Ru–Ru bond lengths are 2.78 Å.

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