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DOE OSTI2020

Materials Data on ScGaPd2 by Materials Project

ScPd2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Sc–Pd bond lengths are 2.77 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ga atoms. All Pd–Ga bond lengths are 2.77 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.

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Materials Data on ScHg3 by Materials Project

ScHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing ScHg12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.25 Å) Sc–Hg bond lengths. Hg is bonded in a 4-coordinate geometry to four equivalent Sc atoms.

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Materials Data on ScRu by Materials Project

ScRu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Sc–Ru bond lengths are 2.78 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

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Materials Data on Sc3(ReSi2)2 by Materials Project

Sc3(ReSi2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.59–2.84 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form a mixture of edge, face, and corner-sharing ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.79–2.95 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.10 Å. There are two inequivalent Re+3.50+ sites. In the first Re+3.50+ site, Re+3.50+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.72 Å. In the second Re+3.50+ site, Re+3.50+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.57 Å. There are five inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.83 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc3+, four Re+3.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å. In the fourth Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc3+, three Re+3.50+, and two Si4- atoms. The Si–Si bond length is 2.49 Å. In the fifth Si4- site, Si4- is bonded in a 5-coordinate geometry to six Sc3+, two equivalent Re+3.50+, and one Si4- atom.

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Materials Data on ScAlAg2 by Materials Project

ScAg2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Sc–Ag bond lengths are 2.87 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Al atoms. All Ag–Al bond lengths are 2.87 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Ag atoms.

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Materials Data on ScInPd2 by Materials Project

ScPd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Sc–Pd bond lengths are 2.85 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent In atoms. All Pd–In bond lengths are 2.85 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.

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Materials Data on ScAl by Materials Project

AlSc is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Sc–Al bond lengths are 2.93 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

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Materials Data on BaSc2O4 by Materials Project

BaSc2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.46 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent ScO6 octahedra, and faces with six equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–20°. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, a cornercorner with one ScO6 octahedra, an edgeedge with one ScO6 octahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.70 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Sc–O bond distances ranging from 2.03–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+ and four Sc3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Sc3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four Sc3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and three Sc3+ atoms.

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Materials Data on TbScGe by Materials Project

TbScGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are one shorter (3.04 Å) and four longer (3.10 Å) Tb–Ge bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Sc–Ge bond lengths are 2.92 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Tb and four equivalent Sc atoms.

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Materials Data on PrScGe by Materials Project

PrScGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (3.20 Å) and one longer (3.26 Å) Pr–Ge bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Sc–Ge bond lengths are 2.93 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Sc atoms.

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Materials Data on GdScGe by Materials Project

GdScGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are one shorter (3.10 Å) and four longer (3.12 Å) Gd–Ge bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Sc–Ge bond lengths are 2.91 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Sc atoms.

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Materials Data on NdScGe by Materials Project

NdScGe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (3.18 Å) and one longer (3.21 Å) Nd–Ge bond lengths. Sc is bonded in a distorted square co-planar geometry to four equivalent Ge atoms. All Sc–Ge bond lengths are 2.93 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Nd and four equivalent Sc atoms.

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Materials Data on Sc3(Si2Ni)2 by Materials Project

Sc3(NiSi2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 7-coordinate geometry to seven Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.85 Å. In the second Sc2+ site, Sc2+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.83–3.02 Å. In the third Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to seven Si2- atoms. There are a spread of Sc–Si bond distances ranging from 2.68–3.15 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to five Si2- atoms to form distorted NiSi5 square pyramids that share corners with two equivalent NiSi5 square pyramids, a cornercorner with one NiSi4 tetrahedra, and edges with two equivalent NiSi5 square pyramids. There are a spread of Ni–Si bond distances ranging from 2.33–2.42 Å. In the second Ni1+ site, Ni1+ is bonded to four Si2- atoms to form NiSi4 tetrahedra that share a cornercorner with one NiSi5 square pyramid, corners with two equivalent NiSi4 tetrahedra, and edges with two equivalent NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.27–2.35 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Sc2+, two Ni1+, and one Si2- atom. The Si–Si bond length is 2.41 Å. In the second Si2- site, Si2- is bonded in a 1-coordinate geometry to four Sc2+, three equivalent Ni1+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.54 Å. In the third Si2- site, Si2- is bonded in a 10-coordinate geometry to six Sc2+, three equivalent Ni1+, and one Si2- atom. The Si–Si bond length is 2.43 Å. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to six Sc2+, one Ni1+, and two Si2- atoms.

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Materials Data on Sc5(Co2Si5)2 by Materials Project

Sc5Co4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to twelve Si+1.60- atoms to form ScSi12 cuboctahedra that share corners with eight equivalent CoSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent CoSi5 trigonal bipyramids. There are eight shorter (2.79 Å) and four longer (3.03 Å) Sc–Si bond lengths. In the second Sc2+ site, Sc2+ is bonded to eight Si+1.60- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent CoSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent CoSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.69–2.84 Å. In the third Sc2+ site, Sc2+ is bonded in a 10-coordinate geometry to ten Si+1.60- atoms. There are a spread of Sc–Si bond distances ranging from 2.97–3.07 Å. Co+1.50+ is bonded to five Si+1.60- atoms to form distorted CoSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent CoSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.22–2.35 Å. There are three inequivalent Si+1.60- sites. In the first Si+1.60- site, Si+1.60- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Co+1.50+, and one Si+1.60- atom. The Si–Si bond length is 2.33 Å. In the second Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to five Sc2+, two equivalent Co+1.50+, and three Si+1.60- atoms. There are one shorter (2.47 Å) and two longer (2.77 Å) Si–Si bond lengths. In the third Si+1.60- site, Si+1.60- is bonded in a 10-coordinate geometry to four Sc2+, two equivalent Co+1.50+, and four Si+1.60- atoms. Both Si–Si bond lengths are 2.79 Å.

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Materials Data on Sc3Re2Si3 by Materials Project

Sc3Re2Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a distorted pentagonal planar geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.91 Å. In the second Sc2+ site, Sc2+ is bonded to six Si4- atoms to form ScSi6 pentagonal pyramids that share corners with two equivalent ScSi6 pentagonal pyramids, a cornercorner with one ReSi4 tetrahedra, edges with three equivalent ScSi6 pentagonal pyramids, an edgeedge with one ReSi4 tetrahedra, and a faceface with one ReSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.75–2.95 Å. In the third Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to six Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–3.33 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four Si4- atoms to form distorted ReSi4 tetrahedra that share a cornercorner with one ScSi6 pentagonal pyramid, an edgeedge with one ScSi6 pentagonal pyramid, edges with two equivalent ReSi4 tetrahedra, and a faceface with one ScSi6 pentagonal pyramid. There are a spread of Re–Si bond distances ranging from 2.40–2.46 Å. In the second Re3+ site, Re3+ is bonded in a rectangular see-saw-like geometry to four Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.59 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.58 Å) and one longer (2.70 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five Sc2+ and four Re3+ atoms. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to six Sc2+ and two equivalent Re3+ atoms.

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Materials Data on LaSc3(BO3)4 by Materials Project

LaSc3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.52 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.16 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Sc3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom.

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Materials Data on TmScRu2 by Materials Project

TmScRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Tm–Ru bond lengths are 2.85 Å. Sc is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Sc–Ru bond lengths are 2.85 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sc atoms.

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Materials Data on TmMg2Sc by Materials Project

Mg2TmSc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sc atoms. All Mg–Tm bond lengths are 3.18 Å. All Mg–Sc bond lengths are 3.18 Å. Tm is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.

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