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DOE OSTI2020

Materials Data on Ce3Sc by Materials Project

Ce3Sc crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to nine Ce and three equivalent Sc atoms to form CeCe9Sc3 cuboctahedra that share corners with twelve CeCe9Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with twelve CeCe9Sc3 cuboctahedra. There are three shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. All Ce–Sc bond lengths are 3.39 Å. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with six equivalent ScCe6Sc6 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, and faces with eighteen CeCe9Sc3 cuboctahedra. All Ce–Ce bond lengths are 3.39 Å. In the third Ce site, Ce is bonded to nine Ce and three equivalent Sc atoms to form CeCe9Sc3 cuboctahedra that share corners with seventeen CeCe13Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with sixteen CeCe13Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with fifteen CeCe9Sc3 cuboctahedra. There are three shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. All Ce–Sc bond lengths are 3.39 Å. In the fourth Ce site, Ce is bonded to sixteen Ce atoms to form CeCe16 cuboctahedra that share corners with six ScCe6Sc6 cuboctahedra, corners with sixteen CeCe9Sc3 cuboctahedra, edges with six ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, and faces with thirty-four CeCe9Sc3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.39–6.78 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six ScCe6Sc6 cuboctahedra, corners with eleven CeCe13Sc3 cuboctahedra, edges with six ScCe6Sc6 cuboctahedra, edges with sixteen CeCe9Sc3 cuboctahedra, and faces with twenty-one CeCe9Sc3 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to thirteen Ce and three equivalent Sc atoms to form CeCe13Sc3 cuboctahedra that share corners with five equivalent ScCe6Sc6 cuboctahedra, corners with seventeen CeCe9Sc3 cuboctahedra, edges with four equivalent ScCe6Sc6 cuboctahedra, edges with twenty CeCe9Sc3 cuboctahedra, faces with nine equivalent ScCe6Sc6 cuboctahedra, and faces with twenty-five CeCe13Sc3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.39–6.78 Å. All Ce–Sc bond lengths are 3.39 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Ce and six equivalent Sc atoms to form ScCe6Sc6 cuboctahedra that share corners with six CeCe12 cuboctahedra, corners with six equivalent ScCe6Sc6 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with eighteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with twelve equivalent CeCe9Sc3 cuboctahedra. All Sc–Sc bond lengths are 3.39 Å. In the second Sc site, Sc is bonded to six Ce and six equivalent Sc atoms to form ScCe6Sc6 cuboctahedra that share corners with six equivalent ScCe6Sc6 cuboctahedra, corners with eleven CeCe13Sc3 cuboctahedra, edges with six equivalent ScCe6Sc6 cuboctahedra, edges with sixteen CeCe9Sc3 cuboctahedra, faces with six equivalent ScCe6Sc6 cuboctahedra, and faces with fifteen CeCe9Sc3 cuboctahedra. All Sc–Sc bond lengths are 3.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCoGe2 by Materials Project

ScCoGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Co and seven Ge atoms. Both Sc–Co bond lengths are 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.74–2.93 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to four Co and eight Ge atoms. There are a spread of Sc–Co bond distances ranging from 3.01–3.15 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.98 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Sc, two equivalent Co, and six Ge atoms to form a mixture of distorted edge and face-sharing CoSc4Co2Ge6 cuboctahedra. Both Co–Co bond lengths are 2.70 Å. There are two shorter (2.46 Å) and four longer (2.52 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Sc, one Co, and six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.56 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Co atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2CI3 by Materials Project

Sc2CI3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to three C3- and four I1- atoms. There are a spread of Sc–C bond distances ranging from 2.17–2.43 Å. There are a spread of Sc–I bond distances ranging from 2.92–3.18 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C3- and four I1- atoms. There are one shorter (2.21 Å) and one longer (2.24 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.89–3.04 Å. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to two C3- and four I1- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.78–3.11 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to three C3- and four I1- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Sc–C bond lengths. There are a spread of Sc–I bond distances ranging from 2.91–3.37 Å. In the fifth Sc3+ site, Sc3+ is bonded to one C3- and five I1- atoms to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 44°. The Sc–C bond length is 2.04 Å. There are a spread of Sc–I bond distances ranging from 2.88–3.38 Å. In the sixth Sc3+ site, Sc3+ is bonded to one C3- and five I1- atoms to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 44°. The Sc–C bond length is 2.07 Å. There are a spread of Sc–I bond distances ranging from 2.90–3.25 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to three C3- and four I1- atoms. There are a spread of Sc–C bond distances ranging from 2.34–2.38 Å. There are a spread of Sc–I bond distances ranging from 2.90–3.44 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 1-coordinate geometry to three C3- and four I1- atoms. There are a spread of Sc–C bond distances ranging from 2.16–2.39 Å. There are a spread of Sc–I bond distances ranging from 2.90–3.45 Å. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded to four Sc3+ and one C3- atom to form distorted edge-sharing CSc4C trigonal bipyramids. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Sc3+ and one C3- atom. The C–C bond length is 1.41 Å. In the third C3- site, C3- is bonded to four Sc3+ and one C3- atom to form distorted edge-sharing CSc4C trigonal bipyramids. In the fourth C3- site, C3- is bonded in a 6-coordinate geometry to five Sc3+ and one C3- atom. The C–C bond length is 1.41 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Sc3+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the tenth I1- site, I1- is bonded in a 4-coordinate geometry to four Sc3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Sc3+ atoms. In the twelfth I1- site, I1- is bonded in a 1-coordinate geometry to two Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5BRh15 by Materials Project

Sc5Rh15B crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve Rh atoms to form ScRh12 cuboctahedra that share corners with twelve ScRh12 cuboctahedra, edges with four equivalent RhSc4Rh8 cuboctahedra, faces with six ScRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Sc–Rh bond distances ranging from 2.80–2.86 Å. In the second Sc site, Sc is bonded to twelve Rh atoms to form ScRh12 cuboctahedra that share corners with twelve ScRh12 cuboctahedra, edges with four equivalent RhSc4Rh8 cuboctahedra, faces with four equivalent RhSc4Rh8 cuboctahedra, and faces with six ScRh12 cuboctahedra. There are a spread of Sc–Rh bond distances ranging from 2.77–2.85 Å. In the third Sc site, Sc is bonded to twelve Rh atoms to form ScRh12 cuboctahedra that share corners with twelve ScRh12 cuboctahedra, edges with eight equivalent RhSc4Rh8 cuboctahedra, faces with four equivalent RhSc4Rh8 cuboctahedra, and faces with six ScRh12 cuboctahedra. There are eight shorter (2.79 Å) and four longer (2.85 Å) Sc–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to four equivalent Sc and one B atom. The Rh–B bond length is 2.10 Å. In the second Rh site, Rh is bonded to four equivalent Sc and eight Rh atoms to form distorted RhSc4Rh8 cuboctahedra that share corners with eight RhSc4Rh8 cuboctahedra, edges with eight ScRh12 cuboctahedra, faces with four equivalent ScRh12 cuboctahedra, and faces with five RhSc4Rh8 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.81 Å) Rh–Rh bond lengths. In the third Rh site, Rh is bonded to four equivalent Sc and eight equivalent Rh atoms to form distorted RhSc4Rh8 cuboctahedra that share corners with twelve RhSc4Rh8 cuboctahedra, edges with eight equivalent ScRh12 cuboctahedra, faces with four equivalent ScRh12 cuboctahedra, and faces with six RhSc4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.79 Å. In the fourth Rh site, Rh is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted edge, corner, and face-sharing RhSc4B2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Rh–B bond lengths are 2.01 Å. In the fifth Rh site, Rh is bonded in a distorted square co-planar geometry to four Sc and two equivalent Rh atoms. In the sixth Rh site, Rh is bonded in a distorted square co-planar geometry to four Sc and four Rh atoms. B is bonded to six Rh atoms to form BRh6 octahedra that share corners with four equivalent BRh6 octahedra and faces with eight equivalent ScRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFeSi2 by Materials Project

ScFeSi2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are a spread of Sc–Fe bond distances ranging from 2.94–2.99 Å. There are a spread of Sc–Si bond distances ranging from 2.71–2.87 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Fe and seven Si atoms. There are a spread of Sc–Fe bond distances ranging from 2.98–3.09 Å. There are a spread of Sc–Si bond distances ranging from 2.69–2.82 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Sc, one Fe, and six Si atoms. The Fe–Fe bond length is 2.64 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.49 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted edge and face-sharing FeSc4Fe2Si6 cuboctahedra. There are a spread of Fe–Si bond distances ranging from 2.38–2.43 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sc, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.44 Å. In the second Si site, Si is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Fe, and one Si atom. The Si–Si bond length is 2.58 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sc and four Fe atoms. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Sc and four Fe atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Si atom. The Si–Si bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGe2Os by Materials Project

ScOsGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Os and eight Ge atoms. There are a spread of Sc–Os bond distances ranging from 3.08–3.17 Å. There are a spread of Sc–Ge bond distances ranging from 2.71–3.02 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Os and seven Ge atoms. There are a spread of Sc–Os bond distances ranging from 3.14–3.27 Å. There are a spread of Sc–Ge bond distances ranging from 2.84–2.98 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to five Sc, one Os, and six Ge atoms. The Os–Os bond length is 2.86 Å. There are a spread of Os–Ge bond distances ranging from 2.45–2.72 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four Sc, two equivalent Os, and six Ge atoms. There are a spread of Os–Ge bond distances ranging from 2.54–2.63 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Os atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Os, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Os, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5P12Ir19 by Materials Project

Sc5Ir19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to nine Ir and six equivalent P atoms. There are six shorter (3.05 Å) and three longer (3.24 Å) Sc–Ir bond lengths. All Sc–P bond lengths are 2.94 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to ten Ir and six P atoms. There are a spread of Sc–Ir bond distances ranging from 3.02–3.44 Å. There are a spread of Sc–P bond distances ranging from 2.91–3.00 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Sc, six Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.78–3.02 Å. There are a spread of Ir–P bond distances ranging from 2.37–2.39 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent P atoms. All Ir–P bond lengths are 2.23 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are a spread of Ir–Ir bond distances ranging from 2.81–3.05 Å. There are one shorter (2.29 Å) and four longer (2.84 Å) Ir–P bond lengths. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to three Sc, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.79–2.99 Å. There are a spread of Ir–P bond distances ranging from 2.24–2.63 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Sc, five Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.31–2.46 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Sc and five Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScReGe2 by Materials Project

ScReGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to four Re and eight Ge atoms. There are a spread of Sc–Re bond distances ranging from 3.12–3.15 Å. There are a spread of Sc–Ge bond distances ranging from 2.76–3.02 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Re and seven Ge atoms. There are a spread of Sc–Re bond distances ranging from 3.15–3.25 Å. There are a spread of Sc–Ge bond distances ranging from 2.83–2.99 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to five Sc, one Re, and six Ge atoms. The Re–Re bond length is 2.70 Å. There are a spread of Re–Ge bond distances ranging from 2.49–2.72 Å. In the second Re site, Re is bonded to four Sc, two equivalent Re, and six Ge atoms to form a mixture of edge and face-sharing ReSc4Re2Ge6 cuboctahedra. There are a spread of Re–Ge bond distances ranging from 2.61–2.67 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Sc, two equivalent Re, 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 six Sc, two equivalent Re, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Re atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Re atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Re, and one Ge atom. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Ir15C4 by Materials Project

Sc5Ir15C4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with four equivalent CIr6 octahedra. There are a spread of Sc–Ir bond distances ranging from 2.79–3.06 Å. In the second Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with eight CIr6 octahedra. There are a spread of Sc–Ir bond distances ranging from 2.85–2.95 Å. In the third Sc site, Sc is bonded to twelve Ir atoms to form ScIr12 cuboctahedra that share corners with twelve ScIr12 cuboctahedra, faces with six ScIr12 cuboctahedra, and faces with eight equivalent CIr6 octahedra. There are eight shorter (2.88 Å) and four longer (2.89 Å) Sc–Ir bond lengths. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted single-bond geometry to four equivalent Sc and one C atom. The Ir–C bond length is 1.94 Å. In the second Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Sc and two C atoms. There are one shorter (2.01 Å) and one longer (2.39 Å) Ir–C bond lengths. In the third Ir site, Ir is bonded to four equivalent Sc and two equivalent C atoms to form a mixture of distorted edge and corner-sharing IrSc4C2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ir–C bond lengths are 2.15 Å. In the fourth Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Sc atoms. In the fifth Ir site, Ir is bonded in a 2-coordinate geometry to four Sc and two equivalent C atoms. Both Ir–C bond lengths are 2.08 Å. In the sixth Ir site, Ir is bonded in a distorted linear geometry to four Sc and two equivalent C atoms. Both Ir–C bond lengths are 2.05 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Ir atoms to form distorted CIr6 octahedra that share corners with five CIr6 octahedra and faces with eight ScIr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second C site, C is bonded to six Ir atoms to form CIr6 octahedra that share corners with six CIr6 octahedra and faces with eight ScIr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Co by Materials Project

Sc3Co is Cementite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a bent 150 degrees geometry to two Co atoms. There are one shorter (2.48 Å) and one longer (2.58 Å) Sc–Co bond lengths. In the second Sc site, Sc is bonded in a distorted L-shaped geometry to two Co atoms. Both Sc–Co bond lengths are 2.58 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to three Co atoms. There are a spread of Sc–Co bond distances ranging from 2.66–3.04 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Co atoms. There are a spread of Sc–Co bond distances ranging from 2.56–2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(MnGa3)2 by Materials Project

Sc3(MnGa3)2 is beta Plutonium-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 12-coordinate geometry to three Mn and nine Ga atoms. There are a spread of Sc–Mn bond distances ranging from 3.00–3.11 Å. There are a spread of Sc–Ga bond distances ranging from 2.85–3.17 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to two Mn and eleven Ga atoms. There are one shorter (2.98 Å) and one longer (3.25 Å) Sc–Mn bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.73–3.34 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three Sc, one Mn, and eight Ga atoms. The Mn–Mn bond length is 2.67 Å. There are a spread of Mn–Ga bond distances ranging from 2.65–2.71 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to five Sc, one Mn, and six Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.42–2.59 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to five Sc, three Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.66 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Sc, two Mn, and four Ga atoms. There are one shorter (2.76 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Sc, three Mn, and three Ga atoms. The Ga–Ga bond length is 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ga3Fe)2 by Materials Project

Sc3(FeGa3)2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like 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 12-coordinate geometry to three Fe and nine Ga atoms. There are a spread of Sc–Fe bond distances ranging from 2.91–3.13 Å. There are a spread of Sc–Ga bond distances ranging from 2.84–3.10 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to two Fe and eleven Ga atoms. There are one shorter (3.05 Å) and one longer (3.23 Å) Sc–Fe bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.73–3.36 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five Sc, one Fe, and six Ga atoms to form FeSc5Ga6Fe cuboctahedra that share corners with five equivalent FeSc3Ga8Fe cuboctahedra, edges with two equivalent FeSc5Ga6Fe cuboctahedra, and faces with two equivalent FeSc3Ga8Fe cuboctahedra. The Fe–Fe bond length is 2.55 Å. There are a spread of Fe–Ga bond distances ranging from 2.40–2.61 Å. In the second Fe site, Fe is bonded to three Sc, one Fe, and eight Ga atoms to form a mixture of distorted corner and face-sharing FeSc3Ga8Fe cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.61–2.68 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Sc, three Fe, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.97 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five Sc, two Fe, and four Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to five Sc, three Fe, and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Fe, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Bi3 by Materials Project

Sc5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Sc–Bi bond distances ranging from 2.95–3.35 Å. In the second Sc site, Sc is bonded to six Bi atoms to form distorted ScBi6 octahedra that share corners with six equivalent ScBi6 octahedra, corners with four equivalent ScBi5 square pyramids, and faces with two equivalent ScBi5 square pyramids. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of Sc–Bi bond distances ranging from 2.97–3.28 Å. In the third Sc site, Sc is bonded to five Bi atoms to form distorted ScBi5 square pyramids that share corners with four equivalent ScBi6 octahedra, edges with two equivalent ScBi5 square pyramids, and faces with two equivalent ScBi6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Sc–Bi bond distances ranging from 3.01–3.06 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Sc–Bi bond distances ranging from 2.94–3.19 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFeGe2 by Materials Project

ScFeGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to one Fe and eight Ge atoms. The Sc–Fe bond length is 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.72–2.99 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to two equivalent Fe and seven Ge atoms. Both Sc–Fe bond lengths are 3.07 Å. There are a spread of Sc–Ge bond distances ranging from 2.76–2.92 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to one Fe and six Ge atoms. The Fe–Fe bond length is 2.63 Å. There are a spread of Fe–Ge bond distances ranging from 2.40–2.57 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Ge atoms to form a mixture of distorted edge and face-sharing FeSc4Fe2Ge6 cuboctahedra. There are a spread of Fe–Ge bond distances ranging from 2.49–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sc, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.65 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Fe atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Sc and four Fe atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Ge atom. The Ge–Ge bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Ga3 by Materials Project

Sc5Ga3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.84–2.97 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.84–3.39 Å. In the third Sc site, Sc is bonded in a 4-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.84–3.52 Å. In the fourth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.83–2.95 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to nine Sc and one Ga atom. The Ga–Ga bond length is 2.90 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16ScAl12 by Materials Project

Mg16ScAl12 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three Mg, one Sc, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Sc bond length is 3.06 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.14 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to four Mg, one Sc, and six Al atoms. There are two shorter (3.03 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Sc bond length is 3.53 Å. There are a spread of Mg–Al bond distances ranging from 3.07–3.13 Å. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. Both Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Al bond distances ranging from 3.15–3.26 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.16 Å. The Mg–Sc bond length is 3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.22 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.17 Å. The Mg–Sc bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.19 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are two shorter (3.15 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.90–3.16 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.04 Å) and one longer (3.06 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.15 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.22 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Sc, and five Al atoms. The Mg–Sc bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.18 Å. Sc is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Sc–Al bond distances ranging from 2.91–3.06 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.78 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Sc, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.77 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.74 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Sc5N10 by Materials Project

Sc5Zr4N10 crystallizes in the monoclinic C2/m 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 to six N3- atoms to form ScN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four ScN6 octahedra, edges with five ZrN6 octahedra, and edges with six ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Sc–N bond distances ranging from 2.25–2.30 Å. In the second Sc+2.80+ site, Sc+2.80+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with three equivalent ScN6 octahedra, edges with three ZrN6 octahedra, and edges with nine ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–N bond distances ranging from 2.17–2.33 Å. In the third Sc+2.80+ site, Sc+2.80+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with two equivalent ZrN6 octahedra, corners with four ScN6 octahedra, edges with two equivalent ZrN6 octahedra, and edges with ten ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–N bond distances ranging from 2.25–2.30 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with three ScN6 octahedra, corners with three equivalent ZrN6 octahedra, edges with three ScN6 octahedra, and edges with six ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Zr–N bond distances ranging from 2.24–2.31 Å. In the second Zr4+ site, Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with two equivalent ScN6 octahedra, corners with three equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with six ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Zr–N bond distances ranging from 2.17–2.35 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sc+2.80+ and two Zr4+ atoms to form NZr2Sc4 octahedra that share corners with four NZr2Sc4 octahedra, corners with two equivalent NZr4Sc square pyramids, edges with six NZrSc5 octahedra, and edges with five NZr3Sc2 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the second N3- site, N3- is bonded to five Sc+2.80+ and one Zr4+ atom to form NZrSc5 octahedra that share corners with three equivalent NZrSc5 octahedra, corners with two equivalent NZr3Sc2 square pyramids, edges with nine NZr2Sc4 octahedra, and edges with three NZr3Sc2 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the third N3- site, N3- is bonded to two Sc+2.80+ and three Zr4+ atoms to form NZr3Sc2 square pyramids that share corners with two equivalent NZrSc5 octahedra, corners with four NZr4Sc square pyramids, edges with six NZr2Sc4 octahedra, and edges with two equivalent NZr4Sc square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the fourth N3- site, N3- is bonded to six Sc+2.80+ atoms to form NSc6 octahedra that share corners with four NZr2Sc4 octahedra, corners with two equivalent NZr4Sc square pyramids, edges with ten NZr2Sc4 octahedra, and edges with two equivalent NZr3Sc2 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth N3- site, N3- is bonded to one Sc+2.80+ and four Zr4+ atoms to form NZr4Sc square pyramids that share corners with three NZr2Sc4 octahedra, corners with four NZr3Sc2 square pyramids, edges with three NZr2Sc4 octahedra, and edges with four NZr3Sc2 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the sixth N3- site, N3- is bonded in a square co-planar geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Sb3 by Materials Project

Sc5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to five Sb atoms to form distorted ScSb5 square pyramids that share corners with five equivalent ScSb6 octahedra, corners with four equivalent ScSb5 trigonal bipyramids, an edgeedge with one ScSb6 octahedra, edges with two equivalent ScSb5 square pyramids, an edgeedge with one ScSb5 trigonal bipyramid, a faceface with one ScSb6 octahedra, and a faceface with one ScSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Sc–Sb bond distances ranging from 2.95–3.00 Å. In the second Sc site, Sc is bonded to five Sb atoms to form distorted ScSb5 trigonal bipyramids that share corners with six equivalent ScSb6 octahedra, corners with four equivalent ScSb5 square pyramids, edges with two equivalent ScSb6 octahedra, an edgeedge with one ScSb5 square pyramid, edges with two equivalent ScSb5 trigonal bipyramids, and a faceface with one ScSb5 square pyramid. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Sc–Sb bond distances ranging from 2.89–3.11 Å. In the third Sc site, Sc is bonded to six Sb atoms to form distorted ScSb6 octahedra that share corners with five equivalent ScSb5 square pyramids, corners with six equivalent ScSb5 trigonal bipyramids, an edgeedge with one ScSb5 square pyramid, edges with two equivalent ScSb5 trigonal bipyramids, faces with two equivalent ScSb6 octahedra, and a faceface with one ScSb5 square pyramid. There are a spread of Sc–Sb bond distances ranging from 2.91–3.18 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Sc–Sb bond distances ranging from 2.87–3.24 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗