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DOE OSTI2020

Materials Data on ScH3(ClO5)2 by Materials Project

ScH3(O5Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ScH3(O5Cl)2 sheet oriented in the (-1, 0, 2) direction. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three ClO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.20 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Sc and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.53 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one H atom. In the seventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.49 Å. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Cl atom. The O–Cl bond length is 1.48 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 33°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with two equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°.

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Materials Data on ScGa5Fe by Materials Project

ScFeGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.94 Å) Sc–Ga bond lengths. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.46 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.94 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are two shorter (2.92 Å) and four longer (2.94 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are one shorter (2.62 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on ScGa5Ni by Materials Project

ScNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.90 Å) and four longer (2.95 Å) Sc–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.95 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are two shorter (2.90 Å) and four longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are one shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.

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Materials Data on ZrSc(NiSn)2 by Materials Project

ScZr(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Sc–Ni bond lengths are 2.68 Å. There are three shorter (3.08 Å) and three longer (3.09 Å) Sc–Sn bond lengths. Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.66 Å) and one longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Zr–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.67 Å) and three longer (2.68 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.66 Å) and one longer (2.69 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms.

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Materials Data on Sc2FeB2RuRh4 by Materials Project

Sc2RuFeRh4B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to two equivalent Ru, eight equivalent Rh, and three equivalent B atoms. Both Sc–Ru bond lengths are 2.76 Å. There are four shorter (2.85 Å) and four longer (2.95 Å) Sc–Rh bond lengths. There are one shorter (2.69 Å) and two longer (2.82 Å) Sc–B bond lengths. Ru is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Fe–Rh bond lengths are 2.61 Å. Rh is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Fe, and two equivalent B atoms. Both Rh–B bond lengths are 2.20 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc, two equivalent Ru, and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ScTi(NiSn)2 by Materials Project

ScTi(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.64 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are three shorter (3.04 Å) and three longer (3.06 Å) Sc–Sn bond lengths. Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Ti–Ni bond lengths are 2.59 Å. There are three shorter (2.98 Å) and three longer (3.01 Å) Ti–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Ti, and four Sn atoms. There are one shorter (2.53 Å) and three longer (2.61 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Ti, and four Sn atoms. There are three shorter (2.60 Å) and one longer (2.76 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on HoSc(BRh)8 by Materials Project

HoSc(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.18 Å) Ho–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.14 Å) Ho–B bond lengths. Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.92 Å) and eight longer (3.16 Å) Sc–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.14 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Ho, one Sc, and five B atoms. There are four shorter (2.21 Å) and one longer (2.26 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Ho, two equivalent Sc, and five B atoms. There are three shorter (2.21 Å) and two longer (2.22 Å) Rh–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Ho, one Sc, five Rh, and one B atom. The B–B bond length is 1.80 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Ho, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ScTi4(NiSn)5 by Materials Project

ScTi4(NiSn)5 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.64 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are three shorter (3.02 Å) and three longer (3.06 Å) Sc–Sn bond lengths. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.57 Å) and one longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.97 Å) and three longer (3.01 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.96 Å) and three longer (3.00 Å) Ti–Sn bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.55 Å) and three longer (2.59 Å) Ti–Ni bond lengths. There are three shorter (2.98 Å) and three longer (2.99 Å) Ti–Sn bond lengths. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.55 Å) and three longer (2.60 Å) Ti–Ni bond lengths. There are three shorter (2.97 Å) and three longer (2.98 Å) Ti–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Ti, and four Sn atoms. There are one shorter (2.55 Å) and three longer (2.61 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. All Ni–Sn bond lengths are 2.58 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to four Ti and four Sn atoms. There are one shorter (2.57 Å) and three longer (2.58 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Ti, and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.75 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Ti and four Ni atoms. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Ti, and four Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ScFe2 by Materials Project

ScFe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Sc and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeSc6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded to six equivalent Sc and six Fe atoms to form a mixture of face, edge, and corner-sharing FeSc6Fe6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.49 Å) Fe–Fe bond lengths.

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Materials Data on Sc2Nb3Ge4 by Materials Project

Sc2Nb3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Sc–Nb bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.59–2.80 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four equivalent Sc and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.60–2.94 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six Nb, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc, five Nb, and one Ge atom. The Ge–Ge bond length is 2.82 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Nb, and one Ge atom.

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Materials Data on Zr4Sc(NiSn)5 by Materials Project

ScZr4(NiSn)5 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.68 Å) and three longer (2.70 Å) Sc–Ni bond lengths. There are three shorter (3.08 Å) and three longer (3.10 Å) Sc–Sn bond lengths. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.67 Å) and one longer (2.70 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Zr–Sn bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.10 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. All Zr–Ni bond lengths are 2.68 Å. There are three shorter (3.09 Å) and three longer (3.10 Å) Zr–Sn bond lengths. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are one shorter (2.66 Å) and three longer (2.68 Å) Zr–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Zr–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Zr, and four Sn atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. All Ni–Sn bond lengths are 2.68 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. All Ni–Sn bond lengths are 2.68 Å. In the fourth Ni site, Ni is bonded in a body-centered cubic geometry to four Zr and four Sn atoms. There are three shorter (2.68 Å) and one longer (2.69 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Zr, and four Sn atoms. There are three shorter (2.67 Å) and one longer (2.70 Å) Ni–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the second Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms. In the third Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms. In the fourth Sn site, Sn is bonded in a distorted q6 geometry to three equivalent Sc, three equivalent Zr, and four Ni atoms. In the fifth Sn site, Sn is bonded in a distorted q6 geometry to six Zr and four Ni atoms.

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Materials Data on ScGa4Fe3Co8 by Materials Project

ScFe3Co8Ga4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Ga atoms. There are six shorter (2.55 Å) and two longer (2.61 Å) Sc–Co bond lengths. All Sc–Ga bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight Co and three equivalent Ga atoms. There are a spread of Fe–Co bond distances ranging from 2.44–2.50 Å. All Fe–Ga bond lengths are 2.89 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Co atoms. There are two shorter (2.46 Å) and six longer (2.50 Å) Fe–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Fe bond lengths. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to one Sc, three equivalent Fe, and four Ga atoms. There are one shorter (2.43 Å) and three longer (2.52 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Ga atoms. There are one shorter (2.49 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. The Co–Fe bond length is 2.44 Å. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent Sc, three equivalent Fe, and eight Co atoms.

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Materials Data on ScCoNiSn by Materials Project

ScCoNiSn is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to four equivalent Co, four equivalent Ni, and six equivalent Sn atoms. All Sc–Co bond lengths are 2.70 Å. All Sc–Ni bond lengths are 2.70 Å. All Sc–Sn bond lengths are 3.12 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Sn atoms. All Co–Sn bond lengths are 2.70 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.70 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Sc, four equivalent Co, and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ThSc(BRh)8 by Materials Project

ThSc(RhB)8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.01 Å) and eight longer (3.21 Å) Th–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.18 Å) Th–B bond lengths. Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.93 Å) and eight longer (3.17 Å) Sc–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.17 Å) Sc–B bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.32 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.83 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ScNb(NiSn)2 by Materials Project

ScNb(NiSn)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four Ni and six Sn atoms. There are three shorter (2.65 Å) and one longer (2.73 Å) Sc–Ni bond lengths. There are three shorter (3.03 Å) and three longer (3.04 Å) Sc–Sn bond lengths. Nb is bonded to four Ni and six Sn atoms to form distorted face-sharing NbNi4Sn6 tetrahedra. There are one shorter (2.52 Å) and three longer (2.61 Å) Nb–Ni bond lengths. There are three shorter (3.01 Å) and three longer (3.05 Å) Nb–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to one Sc, three equivalent Nb, and four Sn atoms. There are one shorter (2.55 Å) and three longer (2.65 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a body-centered cubic geometry to three equivalent Sc, one Nb, and four Sn atoms. There are three shorter (2.60 Å) and one longer (2.72 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Nb, and four Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three equivalent Sc, three equivalent Nb, and four Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZrScMnNi3 by Materials Project

ScZrMnNi3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Mn, and nine equivalent Ni atoms. All Sc–Zr bond lengths are 3.03 Å. All Sc–Mn bond lengths are 2.90 Å. There are three shorter (2.89 Å) and six longer (2.90 Å) Sc–Ni bond lengths. Zr is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent Mn, and nine equivalent Ni atoms. All Zr–Mn bond lengths are 2.90 Å. There are three shorter (2.89 Å) and six longer (2.90 Å) Zr–Ni bond lengths. Mn is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Ni atoms to form distorted MnZr3Sc3Ni6 cuboctahedra that share corners with six equivalent MnZr3Sc3Ni6 cuboctahedra, corners with twelve equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent MnZr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent NiZr3Sc3Mn2Ni4 cuboctahedra. All Mn–Ni bond lengths are 2.47 Å. Ni is bonded to three equivalent Sc, three equivalent Zr, two equivalent Mn, and four equivalent Ni atoms to form NiZr3Sc3Mn2Ni4 cuboctahedra that share corners with four equivalent MnZr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, edges with six equivalent NiZr3Sc3Mn2Ni4 cuboctahedra, faces with six equivalent MnZr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent NiZr3Sc3Mn2Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ScAsO5 by Materials Project

ScAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five equivalent AsO4 tetrahedra and an edgeedge with one ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.23 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Sc and one As atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one As atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Sc atom.

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DOE OSTI2020

Materials Data on ZrScVNi3 by Materials Project

ScZrVNi3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Ni atoms. There are one shorter (3.05 Å) and three longer (3.06 Å) Sc–Zr bond lengths. All Sc–V bond lengths are 2.97 Å. There are three shorter (2.82 Å) and six longer (2.95 Å) Sc–Ni bond lengths. Zr is bonded in a 12-coordinate geometry to four equivalent Sc, three equivalent V, and nine equivalent Ni atoms. All Zr–V bond lengths are 2.96 Å. There are three shorter (2.80 Å) and six longer (2.97 Å) Zr–Ni bond lengths. V is bonded to three equivalent Sc, three equivalent Zr, and six equivalent Ni atoms to form distorted VZr3Sc3Ni6 cuboctahedra that share corners with six equivalent VZr3Sc3Ni6 cuboctahedra, corners with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with eighteen equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) V–Ni bond lengths. Ni is bonded to three equivalent Sc, three equivalent Zr, two equivalent V, and four equivalent Ni atoms to form distorted NiZr3Sc3V2Ni4 cuboctahedra that share corners with four equivalent VZr3Sc3Ni6 cuboctahedra, corners with fourteen equivalent NiZr3Sc3V2Ni4 cuboctahedra, edges with six equivalent NiZr3Sc3V2Ni4 cuboctahedra, faces with six equivalent VZr3Sc3Ni6 cuboctahedra, and faces with twelve equivalent NiZr3Sc3V2Ni4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.55 Å) Ni–Ni bond lengths.

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