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DOE OSTI2020

Materials Data on Pu5Ru3 by Materials Project

Pu5Ru3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 6-coordinate geometry to six Ru atoms. There are a spread of Pu–Ru bond distances ranging from 2.91–3.25 Å. In the second Pu site, Pu is bonded to four equivalent Ru atoms to form distorted edge-sharing PuRu4 tetrahedra. All Pu–Ru bond lengths are 2.66 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 10-coordinate geometry to ten Pu atoms. In the second Ru site, Ru is bonded in a 10-coordinate geometry to eight equivalent Pu atoms.

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Materials Data on Sm(Sn3Ru2)2 by Materials Project

Sm(Ru2Sn3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Ru and twelve Sn atoms. All Sm–Ru bond lengths are 3.30 Å. There are a spread of Sm–Sn bond distances ranging from 3.39–3.77 Å. Ru is bonded in a 7-coordinate geometry to one Sm, two equivalent Ru, and six Sn atoms. Both Ru–Ru bond lengths are 2.85 Å. There are a spread of Ru–Sn bond distances ranging from 2.60–2.80 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Sm and four equivalent Ru atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Sm and four equivalent Ru atoms.

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Materials Data on Ce5Ge2Ru by Materials Project

Ce5RuGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Ru and three equivalent Ge atoms. There are one shorter (2.74 Å) and one longer (3.07 Å) Ce–Ru bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.21–3.33 Å. In the second Ce site, Ce is bonded to one Ru and four equivalent Ge atoms to form distorted edge-sharing CeGe4Ru square pyramids. The Ce–Ru bond length is 3.11 Å. There are two shorter (3.05 Å) and two longer (3.07 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 5-coordinate geometry to one Ru and four equivalent Ge atoms. The Ce–Ru bond length is 2.70 Å. There are two shorter (3.12 Å) and two longer (3.16 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to one Ru and four equivalent Ge atoms. The Ce–Ru bond length is 2.82 Å. There are two shorter (3.10 Å) and two longer (3.13 Å) Ce–Ge bond lengths. Ru is bonded in a 7-coordinate geometry to seven Ce atoms. Ge is bonded in a 9-coordinate geometry to nine Ce atoms.

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Materials Data on Bi4RuBr2 by Materials Project

RuBi4Br2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two RuBi4Br2 ribbons oriented in the (0, 1, 0) direction. Ru is bonded in a 8-coordinate geometry to one Ru and eight Bi atoms. The Ru–Ru bond length is 2.88 Å. There are a spread of Ru–Bi bond distances ranging from 2.79–2.94 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.04 Å. In the second Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent Ru and two equivalent Bi atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (3.01 Å) and one longer (3.03 Å) Bi–Br bond lengths. In the fourth Bi site, Bi is bonded in a 4-coordinate geometry to two equivalent Ru and two Br atoms. There are one shorter (3.01 Å) and one longer (3.04 Å) Bi–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms. In the second Br site, Br is bonded in a 2-coordinate geometry to two Bi atoms.

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Materials Data on Ba6Ru3(ClO6)2 by Materials Project

Ba6Ru3Cl2O12 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.22 Å) and three longer (3.53 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.69 Å) and six longer (2.99 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.15 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–O bond distances ranging from 2.96–3.07 Å. There are two inequivalent Ru+4.67+ sites. In the first Ru+4.67+ site, Ru+4.67+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are three shorter (1.91 Å) and three longer (2.10 Å) Ru–O bond lengths. In the second Ru+4.67+ site, Ru+4.67+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share faces with six equivalent BaO12 cuboctahedra and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.67+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.67+ atoms. Cl1- is bonded to five Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa5 trigonal bipyramids.

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Materials Data on Ba4Ho(RuO4)3 by Materials Project

Ba4Ho(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m 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 nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent HoO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.13 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one HoO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. Ho3+ is bonded to six equivalent O2- atoms to form HoO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ho–O bond lengths are 2.21 Å. There are two inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent HoO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ho3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

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Materials Data on Ba4Tb(RuO4)3 by Materials Project

Ba4Tb(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m 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 nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent TbO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–3.17 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one TbO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.98–3.11 Å. Tb3+ is bonded to six equivalent O2- atoms to form TbO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Tb–O bond lengths are 2.23 Å. There are two inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent TbO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Tb3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

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Materials Data on Ce2(Al5Ru)3 by Materials Project

Ce2(RuAl5)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Ce–Ru bond lengths are 3.44 Å. There are a spread of Ce–Al bond distances ranging from 3.14–3.37 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eighteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.26–3.65 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Ce and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.70 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Ce, two equivalent Ru, and one Al atom. The Al–Al bond length is 2.72 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.82 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to three Ce, two equivalent Ru, and four equivalent Al atoms. There are two shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent Ce and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 2-coordinate geometry to two Ce, two equivalent Ru, and eight Al atoms. The Al–Al bond length is 2.73 Å.

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Materials Data on Si2Ru by Materials Project

RuSi2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.49 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ru–Si bond distances ranging from 2.46–2.53 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four Ru and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.58–2.70 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four Ru and five Si atoms. There are one shorter (2.55 Å) and one longer (2.59 Å) Si–Si bond lengths.

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Materials Data on BaCaRu2 by Materials Project

BaCaRu2 is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to four equivalent Ca and ten Ru atoms. All Ba–Ca bond lengths are 3.06 Å. There are four shorter (3.06 Å) and six longer (3.53 Å) Ba–Ru bond lengths. Ca is bonded in a 4-coordinate geometry to four equivalent Ba and ten Ru atoms. There are four shorter (3.06 Å) and six longer (3.53 Å) Ca–Ru bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Ba and four equivalent Ca atoms to form distorted RuBa6Ca4 tetrahedra that share corners with six equivalent RuBa6Ca4 tetrahedra, edges with twelve equivalent RuBa4Ca6 tetrahedra, and faces with sixteen RuBa6Ca4 tetrahedra. In the second Ru site, Ru is bonded to four equivalent Ba and six equivalent Ca atoms to form distorted RuBa4Ca6 tetrahedra that share corners with six equivalent RuBa4Ca6 tetrahedra, edges with twelve equivalent RuBa6Ca4 tetrahedra, and faces with sixteen RuBa6Ca4 tetrahedra.

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Materials Data on Y(Sn3Ru2)2 by Materials Project

YRu4Sn6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Ru and twelve Sn atoms. All Y–Ru bond lengths are 3.29 Å. There are a spread of Y–Sn bond distances ranging from 3.38–3.77 Å. Ru is bonded in a 7-coordinate geometry to one Y, two equivalent Ru, and six Sn atoms. Both Ru–Ru bond lengths are 2.84 Å. There are a spread of Ru–Sn bond distances ranging from 2.60–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Y and four equivalent Ru atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four equivalent Ru atoms.

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Materials Data on H3Ru3C10ClO9 by Materials Project

(RuH)3(CO)9CCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four chloromethane molecules, thirty-six formaldehyde molecules, and four RuH clusters. In each RuH cluster, there are two inequivalent Ru+2.67+ sites. In the first Ru+2.67+ site, Ru+2.67+ is bonded in a distorted L-shaped geometry to two equivalent H1+ atoms. Both Ru–H bond lengths are 1.82 Å. In the second Ru+2.67+ site, Ru+2.67+ is bonded in an L-shaped geometry to two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Ru–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two equivalent Ru+2.67+ atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Ru+2.67+ atoms.

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Materials Data on H16Ru3C6(Cl3O7)2 by Materials Project

RuH12O6(RuC3(OCl)3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one ruthenium;hexahydrate molecule, two water molecules, and two RuC3(OCl)3 clusters. In each RuC3(OCl)3 cluster, Ru+3.33+ is bonded in a distorted octahedral geometry to three C+1.33+ and three Cl1- atoms. There are a spread of Ru–C bond distances ranging from 1.88–1.90 Å. There are a spread of Ru–Cl bond distances ranging from 2.44–2.49 Å. There are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one Ru+3.33+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+3.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+3.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru+3.33+ atom.

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Materials Data on ZrAsRu by Materials Project

ZrRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.99 Å) and four longer (3.12 Å) Zr–Ru bond lengths. There are one shorter (2.77 Å) and four longer (2.80 Å) Zr–As bond lengths. Ru is bonded to six equivalent Zr, two equivalent Ru, and four As atoms to form a mixture of distorted edge, face, and corner-sharing RuZr6As4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.80 Å. There are two shorter (2.55 Å) and two longer (2.56 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 three equivalent Zr and six equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ru atoms.

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Materials Data on Ba4Er(RuO4)3 by Materials Project

Ba4Er(RuO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m 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 nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent ErO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.90–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one ErO6 octahedra, and faces with six RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.97–3.09 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Er–O bond lengths are 2.19 Å. There are two inequivalent Ru+4.33+ sites. In the first Ru+4.33+ site, Ru+4.33+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent ErO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.05 Å) Ru–O bond lengths. In the second Ru+4.33+ site, Ru+4.33+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent RuO6 octahedra. All Ru–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Er3+, and one Ru+4.33+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.33+ atoms.

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Materials Data on Y(Al5Ru)2 by Materials Project

Y(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to four equivalent Ru and fourteen Al atoms. All Y–Ru bond lengths are 3.46 Å. There are a spread of Y–Al bond distances ranging from 3.16–3.34 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Y and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Y and two equivalent Ru atoms. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Y and two equivalent Ru atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Ru atoms. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to one Y and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Y and two equivalent Ru atoms.

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Materials Data on Tb(Al5Ru)2 by Materials Project

TbRu2Al10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Tb–Ru bond lengths are 3.47 Å. There are a spread of Tb–Al bond distances ranging from 3.16–3.70 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.57–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Tb, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 3.06 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Tb, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Tb, two equivalent Ru, and two equivalent Al atoms. Both Al–Al bond lengths are 2.93 Å. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Tb, two equivalent Ru, and two equivalent Al atoms. There are one shorter (2.67 Å) and one longer (2.82 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two equivalent Ru, and nine Al atoms. The Al–Al bond length is 2.71 Å.

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Materials Data on Sm(Al5Ru)2 by Materials Project

Sm(RuAl5)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to four equivalent Ru and sixteen Al atoms. All Sm–Ru bond lengths are 3.48 Å. There are a spread of Sm–Al bond distances ranging from 3.18–3.69 Å. Ru is bonded in a 10-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Ru–Al bond distances ranging from 2.58–2.77 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Sm and two equivalent Ru atoms. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Sm and two equivalent 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 in a distorted bent 120 degrees geometry to two equivalent Sm and two equivalent Ru atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to one Sm and two equivalent Ru atoms.

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