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At least 721 records · Page 40
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DOE OSTI2020

Materials Data on ScSnPd2 by Materials Project

ScPd2Sn 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 and six equivalent Sn atoms. All Sc–Pd bond lengths are 2.86 Å. All Sc–Sn bond lengths are 3.30 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.86 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScNiSn by Materials Project

ScNiSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Sn atoms. There are a spread of Sc–Ni bond distances ranging from 2.89–3.18 Å. There are a spread of Sc–Sn bond distances ranging from 3.01–3.11 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.71 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Ge6Rh7 by Materials Project

Sc4Rh7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Rh and six equivalent Ge atoms to form ScGe6Rh6 cuboctahedra that share corners with twelve equivalent ScGe6Rh6 cuboctahedra, faces with six equivalent ScGe6Rh6 cuboctahedra, and faces with two equivalent RhGe6 octahedra. All Sc–Rh bond lengths are 2.90 Å. All Sc–Ge bond lengths are 2.94 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Ge atoms to form RhGe6 octahedra that share faces with eight equivalent ScGe6Rh6 cuboctahedra. All Rh–Ge bond lengths are 2.57 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.55 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH24C3S3(N3O5)3 by Materials Project

Sc(SO4)3(CN3H6)3(H2O)3 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of eighteen guanidinium molecules; eighteen water molecules; and three Sc(SO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SO4)3 ribbon, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.11 Å. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2RuAu by Materials Project

Sc2RuAu 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 four equivalent Ru and four equivalent Au atoms. All Sc–Ru bond lengths are 2.87 Å. All Sc–Au bond lengths are 2.87 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSbPd by Materials Project

ScPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded to four equivalent Pd and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing ScSb6Pd4 tetrahedra. All Sc–Pd bond lengths are 2.76 Å. All Sc–Sb bond lengths are 3.19 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.76 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScVFe by Materials Project

ScVFe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four equivalent V and six equivalent Fe atoms. All Sc–V bond lengths are 2.50 Å. All Sc–Fe bond lengths are 2.89 Å. V is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Fe atoms. All V–Fe bond lengths are 2.50 Å. Fe is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZrSc by Materials Project

LiScZr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a 4-coordinate geometry to six equivalent Sc and four equivalent Zr atoms. All Li–Sc bond lengths are 3.40 Å. All Li–Zr bond lengths are 2.95 Å. Sc is bonded in a distorted q6 geometry to six equivalent Li and four equivalent Zr atoms. All Sc–Zr bond lengths are 2.95 Å. Zr is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScTl2W by Materials Project

ScWTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to six equivalent W and eight equivalent Tl atoms. All Sc–W bond lengths are 3.47 Å. All Sc–Tl bond lengths are 3.00 Å. W is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Tl atoms. All W–Tl bond lengths are 3.00 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YScBe by Materials Project

BeYSc is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded in a 4-coordinate geometry to six equivalent Y and four equivalent Sc atoms. All Be–Y bond lengths are 3.25 Å. All Be–Sc bond lengths are 2.82 Å. Y is bonded in a 10-coordinate geometry to six equivalent Be and four equivalent Sc atoms. All Y–Sc bond lengths are 2.82 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaScIr by Materials Project

BaScIr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ir atoms. All Ba–Sc bond lengths are 2.96 Å. All Ba–Ir bond lengths are 2.96 Å. Sc is bonded in a 10-coordinate geometry to four equivalent Ba and six equivalent Ir atoms. All Sc–Ir bond lengths are 3.42 Å. Ir is bonded to four equivalent Ba and six equivalent Sc atoms to form a mixture of distorted corner and face-sharing IrBa4Sc6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYSc by Materials Project

BaYSc is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded to six equivalent Y and four equivalent Sc atoms to form a mixture of distorted face and corner-sharing BaY6Sc4 tetrahedra. All Ba–Y bond lengths are 4.01 Å. All Ba–Sc bond lengths are 3.47 Å. Y is bonded in a 10-coordinate geometry to six equivalent Ba and four equivalent Sc atoms. All Y–Sc bond lengths are 3.47 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSnAu by Materials Project

ScAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to three equivalent Au and six equivalent Sn atoms. All Sc–Au bond lengths are 2.89 Å. There are three shorter (3.13 Å) and three longer (3.28 Å) Sc–Sn bond lengths. Au is bonded in a 7-coordinate geometry to three equivalent Sc and four equivalent Sn atoms. There are three shorter (2.77 Å) and one longer (2.82 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMg2Sc by Materials Project

Mg2SmSc 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 Sm and four equivalent Sc atoms. All Mg–Sm bond lengths are 3.23 Å. All Mg–Sc bond lengths are 3.23 Å. Sm is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Sc atoms. All Sm–Sc bond lengths are 3.72 Å. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGeRh2 by Materials Project

ScRh2Ge 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 Rh and six equivalent Ge atoms. All Sc–Rh bond lengths are 2.71 Å. All Sc–Ge bond lengths are 3.13 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ge atoms. All Rh–Ge bond lengths are 2.71 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Sc and eight equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc2Al by Materials Project

MgSc2Al 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 eight equivalent Sc atoms. All Mg–Sc bond lengths are 3.00 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Sc–Al bond lengths are 3.00 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Te3 by Materials Project

Sc2Te3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.92 Å) and two longer (2.94 Å) Sc–Te bond lengths. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sc–Te bond distances ranging from 2.92–2.95 Å. In the third Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Sc–Te bond distances ranging from 2.89–2.94 Å. In the fourth Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sc–Te bond distances ranging from 2.91–2.97 Å. In the fifth Sc3+ site, Sc3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sc–Te bond distances ranging from 2.92–2.94 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the third Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fourth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the fifth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the sixth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScNiGe by Materials Project

ScNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.81–3.04 Å. There are a spread of Sc–Ge bond distances ranging from 2.83–3.04 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.38–2.55 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗