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DOE OSTI2020

Materials Data on Sc5Si7Pt9 by Materials Project

Sc5Pt9Si7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sc+2.80+ sites. In the first Sc+2.80+ site, Sc+2.80+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are six shorter (3.23 Å) and three longer (3.33 Å) Sc–Pt bond lengths. In the second Sc+2.80+ site, Sc+2.80+ is bonded in a 6-coordinate geometry to nine Pt2- atoms. There are six shorter (3.12 Å) and three longer (3.43 Å) Sc–Pt bond lengths. In the third Sc+2.80+ site, Sc+2.80+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. There are a spread of Sc–Pt bond distances ranging from 2.92–3.04 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four Sc+2.80+, two equivalent Pt2-, and four Si+0.57+ atoms. Both Pt–Pt bond lengths are 2.87 Å. There are a spread of Pt–Si bond distances ranging from 2.36–2.48 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to four Sc+2.80+, one Pt2-, and four Si+0.57+ atoms. The Pt–Pt bond length is 2.84 Å. There are a spread of Pt–Si bond distances ranging from 2.36–2.80 Å. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to five Sc+2.80+, three Pt2-, and four Si+0.57+ atoms. There are three shorter (2.48 Å) and one longer (2.53 Å) Pt–Si bond lengths. There are three inequivalent Si+0.57+ sites. In the first Si+0.57+ site, Si+0.57+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Si+0.57+ site, Si+0.57+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the third Si+0.57+ site, Si+0.57+ is bonded in a trigonal planar geometry to three equivalent Pt2- atoms.

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Materials Data on Sc4NCl6 by Materials Project

Sc4NCl6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.25+ sites. In the first Sc+2.25+ site, Sc+2.25+ is bonded to two equivalent N3- and four Cl1- atoms to form a mixture of corner and edge-sharing ScN2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–N bond lengths are 2.31 Å. There are two shorter (2.57 Å) and two longer (2.62 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–N bond length is 2.22 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.79 Å. N3- is bonded to six Sc+2.25+ atoms to form edge-sharing NSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms.

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Materials Data on Sc4BCl6 by Materials Project

Sc4BCl6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.25+ sites. In the first Sc+2.25+ site, Sc+2.25+ is bonded to two equivalent B3- and four Cl1- atoms to form a mixture of edge and corner-sharing ScB2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–B bond lengths are 2.42 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ScBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–B bond length is 2.34 Å. There are four shorter (2.58 Å) and one longer (2.73 Å) Sc–Cl bond lengths. B3- is bonded to six Sc+2.25+ atoms to form edge-sharing BSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc6Pb5 by Materials Project

Sc6Pb5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Sc–Pb bond distances ranging from 2.96–3.15 Å. In the second Sc site, Sc is bonded to seven Pb atoms to form a mixture of distorted edge, corner, and face-sharing ScPb7 pentagonal bipyramids. There are a spread of Sc–Pb bond distances ranging from 2.91–3.45 Å. In the third Sc site, Sc is bonded to seven Pb atoms to form a mixture of distorted edge, corner, and face-sharing ScPb7 pentagonal bipyramids. There are a spread of Sc–Pb bond distances ranging from 2.89–3.36 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven Sc atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to eight Sc atoms.

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Materials Data on MgSc2 by Materials Project

MgSc2 is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Sc atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent MgMg4Sc8 cuboctahedra, corners with twelve ScMg6Sc6 cuboctahedra, edges with eighteen ScMg6Sc6 cuboctahedra, faces with ten equivalent MgMg4Sc8 cuboctahedra, and faces with ten ScMg6Sc6 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.33 Å) Mg–Mg bond lengths. There are a spread of Mg–Sc bond distances ranging from 3.16–3.22 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Mg and six Sc atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent MgMg4Sc8 cuboctahedra, corners with twelve ScMg6Sc6 cuboctahedra, edges with seven equivalent MgMg4Sc8 cuboctahedra, edges with eleven ScMg6Sc6 cuboctahedra, faces with six equivalent MgMg4Sc8 cuboctahedra, and faces with fourteen ScMg6Sc6 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.25–3.33 Å. In the second Sc site, Sc is bonded to two equivalent Mg and ten Sc atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent MgMg4Sc8 cuboctahedra, corners with twelve ScMg6Sc6 cuboctahedra, edges with seven ScMg6Sc6 cuboctahedra, edges with eleven equivalent MgMg4Sc8 cuboctahedra, faces with four equivalent MgMg4Sc8 cuboctahedra, and faces with sixteen ScMg6Sc6 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.33 Å) Sc–Sc bond lengths.

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Materials Data on MgSc3 by Materials Project

MgSc3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Sc atoms to form MgMg6Sc6 cuboctahedra that share corners with six equivalent MgMg6Sc6 cuboctahedra, corners with twelve equivalent ScSc12 cuboctahedra, edges with six equivalent MgMg6Sc6 cuboctahedra, edges with twelve equivalent ScMg3Sc9 cuboctahedra, faces with six equivalent MgMg6Sc6 cuboctahedra, and faces with fourteen ScMg3Sc9 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Sc bond lengths are 3.32 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Mg and nine Sc atoms to form ScMg3Sc9 cuboctahedra that share corners with eighteen equivalent ScMg3Sc9 cuboctahedra, edges with six equivalent MgMg6Sc6 cuboctahedra, edges with twelve ScMg3Sc9 cuboctahedra, faces with six equivalent MgMg6Sc6 cuboctahedra, and faces with fourteen ScMg3Sc9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share corners with six equivalent ScSc12 cuboctahedra, corners with twelve equivalent MgMg6Sc6 cuboctahedra, edges with eighteen ScMg3Sc9 cuboctahedra, faces with two equivalent MgMg6Sc6 cuboctahedra, and faces with eighteen ScMg3Sc9 cuboctahedra. All Sc–Sc bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
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Materials Data on MgSc2 by Materials Project

MgSc2 is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven Sc atoms to form MgMg5Sc7 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with two equivalent MgMg5Sc7 cuboctahedra, edges with sixteen ScMg4Sc8 cuboctahedra, faces with seven equivalent MgMg5Sc7 cuboctahedra, and faces with thirteen ScMg4Sc8 cuboctahedra. There are two shorter (3.20 Å) and three longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Sc bond distances ranging from 3.24–3.29 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Mg and eight Sc atoms to form ScMg4Sc8 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with nine equivalent MgMg5Sc7 cuboctahedra, edges with nine ScMg4Sc8 cuboctahedra, faces with six equivalent MgMg5Sc7 cuboctahedra, and faces with fourteen ScMg4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.18–3.26 Å. In the second Sc site, Sc is bonded to three equivalent Mg and nine Sc atoms to form ScMg3Sc9 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with seven equivalent MgMg5Sc7 cuboctahedra, edges with eleven ScMg4Sc8 cuboctahedra, faces with seven equivalent MgMg5Sc7 cuboctahedra, and faces with thirteen ScMg4Sc8 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.26 Å) Sc–Sc bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2Be17 by Materials Project

Be17Sc2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Sc atoms to form distorted BeSc2Be10 cuboctahedra that share corners with twenty-two BeSc2Be10 cuboctahedra, edges with ten BeSc3Be9 cuboctahedra, and faces with eighteen BeSc2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.30 Å. Both Be–Sc bond lengths are 2.84 Å. In the second Be site, Be is bonded to nine Be and three Sc atoms to form a mixture of distorted face, edge, and corner-sharing BeSc3Be9 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.37 Å. There are a spread of Be–Sc bond distances ranging from 2.78–2.89 Å. In the third Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Sc atom. There are one shorter (2.12 Å) and six longer (2.41 Å) Be–Be bond lengths. The Be–Sc bond length is 2.60 Å. In the fourth Be site, Be is bonded to ten Be and two Sc atoms to form a mixture of distorted face, edge, and corner-sharing BeSc2Be10 cuboctahedra. There are one shorter (2.14 Å) and one longer (2.18 Å) Be–Be bond lengths. There are one shorter (2.69 Å) and one longer (2.71 Å) Be–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to eighteen Be atoms. In the second Sc site, Sc is bonded in a 8-coordinate geometry to twenty Be atoms.

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Materials Data on Sc6Sn5 by Materials Project

Sc6Sn5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.92–3.11 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.85–3.32 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.90–3.41 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Sc and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Sc atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc5Si4 by Materials Project

Sc5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Sc–Si bond distances ranging from 2.73–2.91 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.25 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.67–2.81 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sc and one Si atom. The Si–Si bond length is 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Sc and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Sc atoms.

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Materials Data on Sc3(Ge2Mo)2 by Materials Project

Sc3(MoGe2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Mo and six Ge atoms. Both Sc–Mo bond lengths are 3.17 Å. There are a spread of Sc–Ge bond distances ranging from 2.58–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Mo and six Ge atoms. There are one shorter (3.16 Å) and one longer (3.34 Å) Sc–Mo bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.61–2.80 Å. Mo is bonded in a 6-coordinate geometry to three Sc and seven Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.71–3.16 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Mo, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Mo, and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Sc and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc5(Si5Ir2)2 by Materials Project

Sc5Ir4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to twelve Si+2.40- atoms to form distorted ScSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.77 Å) and four longer (3.22 Å) Sc–Si bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to eight Si+2.40- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.80–3.02 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 3.10–3.24 Å. Ir3+ is bonded to five Si+2.40- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.45 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Sc+2.40+, two equivalent Ir3+, and one Si+2.40- atom. The Si–Si bond length is 2.30 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Sc+2.40+ and two equivalent Ir3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Sc+2.40+, two equivalent Ir3+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.66 Å.

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Materials Data on Sc2Ga3Cu by Materials Project

Sc2CuGa3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to two equivalent Cu and ten Ga atoms to form a mixture of edge and face-sharing ScGa10Cu2 cuboctahedra. Both Sc–Cu bond lengths are 2.94 Å. There are a spread of Sc–Ga bond distances ranging from 2.96–3.03 Å. In the second Sc site, Sc is bonded to four equivalent Cu and eight Ga atoms to form a mixture of edge and face-sharing ScGa8Cu4 cuboctahedra. All Sc–Cu bond lengths are 2.96 Å. There are a spread of Sc–Ga bond distances ranging from 2.90–2.99 Å. Cu is bonded in a 9-coordinate geometry to six Sc and three Ga atoms. There are one shorter (2.42 Å) and two longer (2.44 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Ga atoms. All Ga–Ga bond lengths are 2.52 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, two equivalent Cu, and one Ga atom. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Cu, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc5Ge4 by Materials Project

Sc5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.71–2.87 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.81–3.39 Å. In the third Sc site, Sc is bonded to six Ge atoms to form corner-sharing ScGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sc–Ge bond distances ranging from 2.78–2.90 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Sc and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Sc and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sc5(Si5Rh2)2 by Materials Project

Sc5(Rh2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to twelve Si+2.40- atoms to form distorted ScSi12 cuboctahedra that share corners with eight equivalent RhSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent RhSi5 trigonal bipyramids. There are eight shorter (2.77 Å) and four longer (3.21 Å) Sc–Si bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to eight Si+2.40- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent RhSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent RhSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.81–3.04 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 3.09–3.24 Å. Rh3+ is bonded to five Si+2.40- atoms to form distorted RhSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent RhSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Rh–Si bond distances ranging from 2.35–2.46 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Sc+2.40+, two equivalent Rh3+, and one Si+2.40- atom. The Si–Si bond length is 2.31 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Sc+2.40+ and two equivalent Rh3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Sc+2.40+ and two equivalent Rh3+ atoms.

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Materials Data on Sc2Al by Materials Project

AlSc2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to eight Sc and six equivalent Al atoms. There are two shorter (3.09 Å) and six longer (3.22 Å) Sc–Sc bond lengths. All Sc–Al bond lengths are 3.22 Å. In the second Sc site, Sc is bonded to six equivalent Sc and five equivalent Al atoms to form a mixture of distorted face and corner-sharing ScSc6Al5 trigonal bipyramids. There are three shorter (2.83 Å) and two longer (3.09 Å) Sc–Al bond lengths. Al is bonded in a 11-coordinate geometry to eleven Sc atoms.

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Materials Data on Sc11Ir4 by Materials Project

Sc11Ir4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Ir clusters and one Sc16Ir7 framework. In each Sc6Ir cluster, Sc is bonded in a single-bond geometry to one Ir atom. The Sc–Ir bond length is 2.66 Å. Ir is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Ir7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted corner and edge-sharing ScIr4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Ir bond lengths. In the second Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Ir atoms. All Sc–Ir bond lengths are 2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight Sc atoms.

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Materials Data on Sc11Os4 by Materials Project

Sc16Os7Sc6Os crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four Sc6Os clusters and one Sc16Os7 framework. In each Sc6Os cluster, Sc is bonded in a single-bond geometry to one Os atom. The Sc–Os bond length is 2.66 Å. Os is bonded in an octahedral geometry to six equivalent Sc atoms. In the Sc16Os7 framework, there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal planar geometry to three equivalent Os atoms. All Sc–Os bond lengths are 2.74 Å. In the second Sc site, Sc is bonded to four Os atoms to form a mixture of distorted corner and edge-sharing ScOs4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.96 Å) Sc–Os bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eight Sc atoms.

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