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DOE OSTI2020

Materials Data on Be8Ru by Materials Project

Be8Ru crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Be sites. In the first Be site, Be is bonded to nine Be and three equivalent Ru atoms to form distorted BeBe9Ru3 cuboctahedra that share corners with six equivalent BeBe10Ru2 cuboctahedra, edges with six equivalent BeBe9Ru3 cuboctahedra, and faces with ten BeBe9Ru3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.11–2.43 Å. All Be–Ru bond lengths are 2.44 Å. In the second Be site, Be is bonded in a distorted q6 geometry to nine Be and two equivalent Ru atoms. There are a spread of Be–Be bond distances ranging from 2.08–2.41 Å. Both Be–Ru bond lengths are 2.49 Å. In the third Be site, Be is bonded in a 2-coordinate geometry to ten Be and one Ru atom. There are one shorter (2.13 Å) and three longer (2.63 Å) Be–Be bond lengths. The Be–Ru bond length is 2.31 Å. In the fourth Be site, Be is bonded to ten Be and two equivalent Ru atoms to form distorted BeBe10Ru2 cuboctahedra that share corners with eight BeBe9Ru3 cuboctahedra, edges with two equivalent BeBe10Ru2 cuboctahedra, and faces with fourteen BeBe9Ru3 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.03–2.50 Å. Both Be–Ru bond lengths are 2.42 Å. In the fifth Be site, Be is bonded in a 6-coordinate geometry to twelve Be atoms. In the sixth Be site, Be is bonded in a 3-coordinate geometry to twelve Be and three equivalent Ru atoms. All Be–Ru bond lengths are 2.51 Å. Ru is bonded in a 1-coordinate geometry to sixteen Be atoms.

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Materials Data on Li(RuO2)2 by Materials Project

LiRu2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.81 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 a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ru–O bond distances ranging from 1.98–2.09 Å. In the second Ru+3.50+ site, Ru+3.50+ 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 45–57°. There are a spread of Ru–O bond distances ranging from 1.95–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Ru+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ru+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Ru3 trigonal bipyramids.

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Materials Data on Ti6Ga16Ru7 by Materials Project

Ti6Ru7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ru and eight Ga atoms. All Ti–Ru bond lengths are 3.08 Å. There are four shorter (2.72 Å) and four longer (2.84 Å) Ti–Ga bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ti and eight Ga atoms to form a mixture of distorted face and corner-sharing RuTi4Ga8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.67 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Ru atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Ti and four Ru atoms.

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Materials Data on Y2(Ga3Ru)3 by Materials Project

Y2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.05–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.57–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ru, and six Ga atoms. There are four shorter (2.73 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

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Materials Data on Ru3F by Materials Project

Ru3F is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ru and four equivalent F atoms to form a mixture of face, edge, and corner-sharing RuRu4F4 tetrahedra. All Ru–Ru bond lengths are 2.58 Å. All Ru–F bond lengths are 2.58 Å. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. F is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.

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Materials Data on Tm2(Ga3Ru)3 by Materials Project

Tm2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 3.03–3.17 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. All Ru–Ga bond lengths are 2.60 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ru, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tm, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.96 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Ru, and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

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Materials Data on Y3(Si3Ru)4 by Materials Project

Y3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to twelve Si2- atoms to form YSi12 cuboctahedra that share corners with four equivalent YSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent YSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are a spread of Y–Si bond distances ranging from 3.03–3.10 Å. In the second Y3+ site, Y3+ is bonded to twelve Si2- atoms to form distorted YSi12 cuboctahedra that share corners with four equivalent YSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent YSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent YSi12 cuboctahedra. There are a spread of Y–Si bond distances ranging from 2.98–3.24 Å. There are two inequivalent Ru+3.75+ sites. In the first Ru+3.75+ site, Ru+3.75+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six YSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with two equivalent YSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent YSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.37–2.53 Å. In the second Ru+3.75+ site, Ru+3.75+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are one shorter (2.34 Å) and four longer (2.41 Å) Ru–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Y3+, one Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Y3+, three equivalent Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.64 Å. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to three Y3+, two Ru+3.75+, and four Si2- atoms. There are one shorter (2.56 Å) and one longer (2.71 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to three Y3+, two Ru+3.75+, and four Si2- atoms.

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Materials Data on Er2(Ga3Ru)3 by Materials Project

Er2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.03–3.16 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.59 Å) and four longer (2.60 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ru, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

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Materials Data on Ho2(Ga3Ru)3 by Materials Project

Ho2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 3.04–3.17 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.56–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.61 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ru, and six Ga atoms. All Ga–Ga bond lengths are 2.75 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ho, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.96 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ho, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

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Materials Data on Ba(Sn2Ru)3 by Materials Project

Ba(RuSn2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.56 Å) and four longer (3.60 Å) Ba–Sn bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.57–2.76 Å. In the second Ru site, Ru is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.63–2.88 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Ru atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ba and three equivalent Ru atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Ru atoms. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Ba and three equivalent Ru atoms.

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Materials Data on Sc6Al16Ru7 by Materials Project

Sc6Ru7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Ru and eight Al atoms. All Sc–Ru bond lengths are 3.13 Å. There are four shorter (2.92 Å) and four longer (2.97 Å) Sc–Al bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted face and corner-sharing RuSc4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.71 Å) Ru–Al bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ru–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ru atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc and four Ru atoms.

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Materials Data on Ce2(Ga3Ru)3 by Materials Project

Ce2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.08–3.14 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are two shorter (2.61 Å) and six longer (2.63 Å) Ru–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ru, and six Ga atoms. All Ga–Ga bond lengths are 2.78 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ce, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.97 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, three Ru, and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ce, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.77 Å.

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Materials Data on Nd2(Ga3Ru)3 by Materials Project

Nd2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.10–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.67 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.61–2.66 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Ru, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Nd, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

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Materials Data on La2(Ga3Ru)3 by Materials Project

La2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of La–Ga bond distances ranging from 3.12–3.21 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.62–2.70 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.62–2.69 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, two equivalent Ru, and six Ga atoms. There are two shorter (2.73 Å) and four longer (2.81 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent La, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–3.00 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent La, three Ru, and five Ga atoms. There are one shorter (2.69 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.71 Å.

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Materials Data on Zr6Ga16Ru7 by Materials Project

Zr6Ru7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ru and eight Ga atoms. All Zr–Ru bond lengths are 3.15 Å. There are four shorter (2.83 Å) and four longer (3.01 Å) Zr–Ga bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted corner and face-sharing RuZr4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Ru atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Ru atoms.

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Materials Data on Ho3(Si3Ru)4 by Materials Project

Ho3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to twelve Si2- atoms to form HoSi12 cuboctahedra that share corners with four equivalent HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent HoSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are four shorter (3.03 Å) and eight longer (3.09 Å) Ho–Si bond lengths. In the second Ho3+ site, Ho3+ is bonded to twelve Si2- atoms to form distorted HoSi12 cuboctahedra that share corners with four equivalent HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent HoSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.97–3.23 Å. There are two inequivalent Ru+3.75+ sites. In the first Ru+3.75+ site, Ru+3.75+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six HoSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with two equivalent HoSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent HoSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.37–2.52 Å. In the second Ru+3.75+ site, Ru+3.75+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are a spread of Ru–Si bond distances ranging from 2.32–2.41 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Ho3+, one Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Ho3+, three equivalent Ru+3.75+, and four Si2- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to three Ho3+, two Ru+3.75+, and four Si2- atoms. There are one shorter (2.56 Å) and one longer (2.71 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to three Ho3+, two Ru+3.75+, and four Si2- atoms.

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Materials Data on Tb3(Si3Ru)4 by Materials Project

Tb3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to twelve Si2- atoms to form TbSi12 cuboctahedra that share corners with four equivalent TbSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent TbSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are a spread of Tb–Si bond distances ranging from 3.03–3.10 Å. In the second Tb3+ site, Tb3+ is bonded to twelve Si2- atoms to form distorted TbSi12 cuboctahedra that share corners with four equivalent TbSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent TbSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 2.98–3.24 Å. There are two inequivalent Ru+3.75+ sites. In the first Ru+3.75+ site, Ru+3.75+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six TbSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with two equivalent TbSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent TbSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.37–2.52 Å. In the second Ru+3.75+ site, Ru+3.75+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are one shorter (2.34 Å) and four longer (2.41 Å) Ru–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Tb3+, one Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si2- site, Si2- is bonded in a 5-coordinate geometry to two equivalent Tb3+, three equivalent Ru+3.75+, and four Si2- atoms. All Si–Si bond lengths are 2.64 Å. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to three Tb3+, two Ru+3.75+, and four Si2- atoms. There are one shorter (2.56 Å) and one longer (2.71 Å) Si–Si bond lengths. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to three Tb3+, two Ru+3.75+, and four Si2- atoms.

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Materials Data on Sc(P2Ru3)2 by Materials Project

Sc(Ru3P2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Ru and six equivalent P atoms to form face-sharing ScP6Ru6 cuboctahedra. All Sc–Ru bond lengths are 3.00 Å. All Sc–P bond lengths are 2.90 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to two equivalent Sc and four P atoms. There are two shorter (2.31 Å) and two longer (2.47 Å) Ru–P bond lengths. In the second Ru site, Ru is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.44 Å) and four longer (2.49 Å) Ru–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to two equivalent Sc and six Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Ru atoms.

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