Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Sc”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf5Sc5Ge6 by Materials Project

Sc5Hf5Ge6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.72–3.06 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are three shorter (2.83 Å) and three longer (2.84 Å) Sc–Ge bond lengths. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.72–3.06 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Hf atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sc and three Hf atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Hf atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7P3 by Materials Project

Sc7P3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent P atoms. All Sc–P bond lengths are 2.66 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to four equivalent P atoms. There are two shorter (2.71 Å) and two longer (3.05 Å) Sc–P bond lengths. In the third Sc site, Sc is bonded in a distorted T-shaped geometry to three equivalent P atoms. There are two shorter (2.64 Å) and one longer (2.71 Å) Sc–P bond lengths. P is bonded in a 6-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Sc by Materials Project

Mg5Sc is Magnesium-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Sc atoms to form MgMg9Sc3 cuboctahedra that share corners with six equivalent ScMg12 cuboctahedra, corners with twelve equivalent MgMg9Sc3 cuboctahedra, edges with eighteen MgMg10Sc2 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–Sc bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with eighteen MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with fourteen MgMg9Sc3 cuboctahedra, faces with four equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg10Sc2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.25 Å. Both Mg–Sc bond lengths are 3.23 Å. Sc is bonded to twelve Mg atoms to form ScMg12 cuboctahedra that share corners with six equivalent ScMg12 cuboctahedra, corners with twelve equivalent MgMg9Sc3 cuboctahedra, edges with six equivalent ScMg12 cuboctahedra, edges with twelve MgMg10Sc2 cuboctahedra, and faces with twenty MgMg10Sc2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2SnAu2 by Materials Project

Sc2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.83 Å) and four longer (2.95 Å) Sc–Au bond lengths. All Sc–Sn bond lengths are 3.41 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent Sn atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Sc–Au bond lengths. All Sc–Sn bond lengths are 3.32 Å. Au is bonded in a 8-coordinate geometry to six Sc and two equivalent Sn atoms. Both Au–Sn bond lengths are 3.02 Å. Sn is bonded in a 12-coordinate geometry to eight Sc and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpSc3 by Materials Project

NpSc3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Sc atoms to form NpSc12 cuboctahedra that share corners with four equivalent NpSc12 cuboctahedra, corners with eight equivalent ScNp4Sc8 cuboctahedra, edges with eight equivalent NpSc12 cuboctahedra, edges with sixteen equivalent ScNp4Sc8 cuboctahedra, faces with four equivalent NpSc12 cuboctahedra, and faces with fourteen ScNp4Sc8 cuboctahedra. There are four shorter (3.19 Å) and eight longer (3.28 Å) Np–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Np and eight Sc atoms to form ScNp4Sc8 cuboctahedra that share corners with twelve equivalent ScNp4Sc8 cuboctahedra, edges with eight equivalent NpSc12 cuboctahedra, edges with sixteen ScNp4Sc8 cuboctahedra, faces with four equivalent NpSc12 cuboctahedra, and faces with fourteen ScNp4Sc8 cuboctahedra. There are four shorter (3.19 Å) and four longer (3.28 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Np and eight equivalent Sc atoms to form ScNp4Sc8 cuboctahedra that share corners with four equivalent ScNp4Sc8 cuboctahedra, corners with eight equivalent NpSc12 cuboctahedra, edges with twenty-four ScNp4Sc8 cuboctahedra, faces with six equivalent NpSc12 cuboctahedra, and faces with twelve ScNp4Sc8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Sc4Sb4O by Materials Project

Yb4Sc4Sb4O crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are four shorter (3.22 Å) and one longer (3.24 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a distorted single-bond geometry to five Sb and one O atom. There are four shorter (3.21 Å) and one longer (3.28 Å) Yb–Sb bond lengths. The Yb–O bond length is 2.67 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to four equivalent Sb and two equivalent O atoms. All Sc–Sb bond lengths are 3.08 Å. Both Sc–O bond lengths are 2.24 Å. In the second Sc site, Sc is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Sc–Sb bond lengths are 3.08 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to five Yb and four equivalent Sc atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to five Yb and four equivalent Sc atoms. O is bonded to two equivalent Yb and four equivalent Sc atoms to form corner-sharing OYb2Sc4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2InPd2 by Materials Project

Sc2Pd2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.89 Å) Sc–Pd bond lengths. All Sc–In bond lengths are 3.31 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent In atoms. There are two shorter (2.74 Å) and four longer (2.85 Å) Sc–Pd bond lengths. All Sc–In bond lengths are 3.24 Å. Pd is bonded in a 6-coordinate geometry to six Sc and two equivalent In atoms. Both Pd–In bond lengths are 2.97 Å. In is bonded in a 12-coordinate geometry to eight Sc and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Co4Ge7 by Materials Project

Sc4Co4Ge7 crystallizes in the tetragonal I4/mmm 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 seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.73–2.93 Å. In the second Sc site, Sc is bonded to seven Ge atoms to form distorted ScGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ScGe7 pentagonal bipyramids, an edgeedge with one ScGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.75–2.91 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent ScGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ScGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.45–2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Sc and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Sc, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Sc and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Sc5Si6 by Materials Project

Y5Sc5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.87–3.26 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.87–3.27 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.86–3.25 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.91–3.00 Å. In the second Sc site, Sc is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.25 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Y and five Sc atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four Y and five Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three Y and six Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Te2Ir by Materials Project

Sc6IrTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. Both Sc–Ir bond lengths are 2.69 Å. Both Sc–Te bond lengths are 3.02 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to one Ir and four equivalent Te atoms. The Sc–Ir bond length is 3.01 Å. All Sc–Te bond lengths are 3.09 Å. Ir is bonded in a 9-coordinate geometry to nine Sc atoms. Te is bonded in a 9-coordinate geometry to nine Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ga8Ni by Materials Project

Sc2NiGa8 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 eight equivalent ScGa12 cuboctahedra, edges with twelve GaSc4Ga8 cuboctahedra, faces with five equivalent ScGa12 cuboctahedra, and faces with eight GaSc4Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.88–2.96 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are seven 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 2.66–2.96 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. Both Ga–Sc bond lengths are 2.88 Å. There are two shorter (2.83 Å) and four longer (2.96 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 (2.66 Å) and two longer (2.83 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–Sc bond lengths are 2.88 Å. Both Ga–Ga bond lengths are 2.83 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. There are four shorter (2.95 Å) and four longer (2.96 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the seventh Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with eight equivalent GaSc4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with eight GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with nine GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmSc3 by Materials Project

PmSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pm is bonded to twelve Sc atoms to form PmSc12 cuboctahedra that share corners with four equivalent PmSc12 cuboctahedra, corners with eight equivalent ScPm4Sc8 cuboctahedra, edges with eight equivalent PmSc12 cuboctahedra, edges with sixteen equivalent ScPm4Sc8 cuboctahedra, faces with four equivalent PmSc12 cuboctahedra, and faces with fourteen ScPm4Sc8 cuboctahedra. There are eight shorter (3.35 Å) and four longer (3.38 Å) Pm–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Pm and eight Sc atoms to form ScPm4Sc8 cuboctahedra that share corners with twelve equivalent ScPm4Sc8 cuboctahedra, edges with eight equivalent PmSc12 cuboctahedra, edges with sixteen ScPm4Sc8 cuboctahedra, faces with four equivalent PmSc12 cuboctahedra, and faces with fourteen ScPm4Sc8 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.38 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Pm and eight equivalent Sc atoms to form ScPm4Sc8 cuboctahedra that share corners with four equivalent ScPm4Sc8 cuboctahedra, corners with eight equivalent PmSc12 cuboctahedra, edges with twenty-four ScPm4Sc8 cuboctahedra, faces with six equivalent PmSc12 cuboctahedra, and faces with twelve ScPm4Sc8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Cyclotron production of 43Sc and 44gSc from enriched 42CaO, 43CaO, and 44CaO targets

Introduction: 43 Sc and 44g Sc are both positron-emitting radioisotopes of scandium with suitable half-lives and favorable positron energies for clinical positron emission tomography (PET) imaging. Irradiation of isotopically enriched calcium targets has higher cross sections compared to titanium targets and higher radionuclidic purity and cross sections than natural calcium targets for reaction routes possible on small cyclotrons capable of accelerating protons and deuterons. Methods: In this work, we investigate the following production routes via proton and deuteron bombardment on CaCO 3 and CaO target materials: 42 Ca(d,n) 43 Sc, 43 Ca(p,n) 43 Sc, 43 Ca(d,n) 44g Sc, 44 Ca(p,n) 44g Sc, and 44 Ca(p,2n) 43 Sc. Radiochemical isolation of the produced radioscandium was performed with extraction chromatography using branched DGA resin and apparent molar activity was measured with the chelator DOTA. The imaging performance of 43 Sc and 44g Sc was compared with 18 F, 68 Ga, and 64 Cu on two clinical PET/CT scanners. Discussion: The results of this work demonstrate that proton and deuteron bombardment of isotopically enriched CaO targets produce high yield and high radionuclidic purity 43 Sc and 44g Sc. Laboratory capabilities, circumstances, and budgets are likely to dictate which reaction route and radioisotope of scandium is chosen.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Sc5Re2C7 by Materials Project

Sc5Re2C7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sc+2.80+ sites. In the first Sc+2.80+ site, Sc+2.80+ is bonded to five C+2.86- atoms to form ScC5 square pyramids that share corners with five equivalent ScC5 square pyramids, corners with two equivalent ReC4 trigonal pyramids, edges with two equivalent ScC6 octahedra, edges with four equivalent ScC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are a spread of Sc–C bond distances ranging from 2.26–2.40 Å. In the second Sc+2.80+ site, Sc+2.80+ is bonded to six C+2.86- atoms to form ScC6 octahedra that share corners with four equivalent ReC4 trigonal pyramids, edges with two equivalent ScC6 octahedra, edges with eight equivalent ScC5 square pyramids, and edges with two equivalent ReC4 trigonal pyramids. There are four shorter (2.29 Å) and two longer (2.55 Å) Sc–C bond lengths. Re3+ is bonded to four C+2.86- atoms to form distorted ReC4 trigonal pyramids that share corners with two equivalent ScC6 octahedra, corners with four equivalent ScC5 square pyramids, corners with four equivalent ReC4 trigonal pyramids, an edgeedge with one ScC6 octahedra, and edges with four equivalent ScC5 square pyramids. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.01 Å) and two longer (2.08 Å) Re–C bond lengths. There are four inequivalent C+2.86- sites. In the first C+2.86- site, C+2.86- is bonded in a linear geometry to two equivalent C+2.86- atoms. Both C–C bond lengths are 1.36 Å. In the second C+2.86- site, C+2.86- is bonded to four equivalent Sc+2.80+ and two equivalent Re3+ atoms to form a mixture of edge and corner-sharing CSc4Re2 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. In the third C+2.86- site, C+2.86- is bonded to five Sc+2.80+ and one C+2.86- atom to form a mixture of edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth C+2.86- site, C+2.86- is bonded to four Sc+2.80+ and two equivalent Re3+ atoms to form CSc4Re2 octahedra that share corners with two equivalent CSc4Re2 octahedra and edges with eleven CSc5C octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2H5 by Materials Project

Sc2H5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 4-coordinate geometry to ten H1- atoms. There are a spread of Sc–H bond distances ranging from 1.90–2.24 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Sc–H bond distances ranging from 1.92–2.09 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three Sc+2.50+ atoms. In the second H1- site, H1- is bonded to four Sc+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing HSc4 tetrahedra. In the third H1- site, H1- is bonded to four Sc+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing HSc4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9ScO20 by Materials Project

ScZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.42 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.41 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.41 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the eleventh O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twelfth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the thirteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fourteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O site, O is bonded to one Sc and three Zr atoms to form OZr3Sc tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc10Mn17S32 by Materials Project

Sc10Mn17S32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent MnS6 octahedra, a cornercorner with one MnS4 tetrahedra, corners with two equivalent MnS4 trigonal pyramids, edges with three MnS6 octahedra, and edges with four ScS6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Sc–S bond distances ranging from 2.54–2.65 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ScS6 octahedra, a cornercorner with one MnS4 tetrahedra, corners with two equivalent MnS4 trigonal pyramids, edges with three ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Sc–S bond distances ranging from 2.47–2.76 Å. In the third Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent MnS4 tetrahedra, edges with two MnS6 octahedra, and edges with four ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.49–2.62 Å. In the fourth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, an edgeedge with one ScS6 octahedra, edges with seven MnS6 octahedra, and a faceface with one MnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.52–2.73 Å. In the fifth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, edges with eight MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.53–2.73 Å. In the sixth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, corners with two equivalent MnS4 tetrahedra, a cornercorner with one MnS4 trigonal pyramid, and edges with eight MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.55–2.65 Å. In the seventh Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, corners with three MnS4 tetrahedra, and edges with eight MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Sc–S bond distances ranging from 2.56–2.64 Å. In the eighth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six ScS6 octahedra, an edgeedge with one ScS6 octahedra, edges with seven MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Sc–S bond distances ranging from 2.50–2.74 Å. In the ninth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three MnS4 tetrahedra, edges with three MnS6 octahedra, and edges with four ScS6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Sc–S bond distances ranging from 2.53–2.66 Å. In the tenth Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with three MnS4 tetrahedra, edges with three ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Sc–S bond distances ranging from 2.52–2.72 Å. There are seventeen inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Mn–S bond distances ranging from 2.40–2.95 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one MnS4 tetrahedra, corners with two equivalent MnS4 trigonal pyramids, edges with two MnS6 octahedra, and edges with six ScS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.35–2.71 Å. In the third Mn2+ site, Mn2+ is bonded to six S2- atoms to form distorted MnS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with three equivalent MnS6 octahedra, edges with four ScS6 octahedra, edges with four MnS6 octahedra, and a faceface with one MnS4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–S bond distances ranging from 2.45–2.95 Å. In the fourth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six MnS6 octahedra, corners with two equivalent MnS4 tetrahedra, a cornercorner with one MnS4 trigonal pyramid, edges with four ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Mn–S bond distances ranging from 2.49–2.65 Å. In the fifth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS4 trigonal pyramids, edges with five ScS6 octahedra, and edges with five MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.40–2.70 Å. In the sixth Mn2+ site, Mn2+ is bonded to six S2- atoms to form distorted MnS6 octahedra that share corners with six MnS6 octahedra, edges with four ScS6 octahedra, edges with four MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mn–S bond distances ranging from 2.46–3.02 Å. In the seventh Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS4 tetrahedra, a cornercorner with one MnS4 trigonal pyramid, edges with four ScS6 octahedra, and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.41–2.71 Å. In the eighth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with six MnS6 octahedra, corners with three MnS4 tetrahedra, edges with four ScS6 octahedra, and edges with four MnS6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Mn–S bond distances ranging from 2.49–2.65 Å. In the ninth Mn2+ site, Mn2+ is bonded to four S2- atoms to form distorted MnS4 trigonal pyramids that share corners with five ScS6 octahedra, corners with seven MnS6 octahedra, a faceface with one ScS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–77°. There are a spread of Mn–S bond distances ranging from 2.31–2.46 Å. In the tenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS4 tetrahedra, edges with four ScS6 octahedra, and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.40–2.70 Å. In the eleventh Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three MnS4 tetrahedra, edges with four ScS6 octahedra, and edges with six MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.40–2.70 Å. In the twelfth Mn2+ site, Mn2+ is bonded to four S2- atoms to form distorted MnS4 tetrahedra that share corners with three ScS6 octahedra, corners with nine MnS6 octahedra, a faceface with one ScS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Mn–S bond distances ranging from 2.31–2.45 Å. In the thirteenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS4 tetrahedra, edges with five ScS6 octahedra, and edges with five MnS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.41–2.71 Å. In the fourteenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three MnS4 tetrahedra, edges with two MnS6 octahedra, and edges with six ScS6 octahedra. There are a spread of Mn–S bond distances ranging from 2.49–2.76 Å. In the fifteenth Mn2+ site, Mn2+ is bonded to six S2- atoms to form distorted MnS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with three equivalent MnS6 octahedra, edges with four ScS6 octahedra, edges with four MnS6 octahedra, and a faceface with one MnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–S bond distances ranging from 2.43–3.00 Å. In the sixteenth Mn2+ site, Mn2+ is bonded to four S2- atoms to form distorted MnS4 tetrahedra that share corners with four ScS6 octahedra, corners with eight MnS6 octahedra, a faceface with one ScS6 octahedra, and a faceface with one MnS6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Mn–S bond distances ranging from 2.31–2.45 Å. In the seventeenth Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with three MnS6 octahedra and corners with nine ScS6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Mn–S bond distances ranging from 2.32–2.42 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Sc3+ and one Mn2+ atom. In the second S2- site, S2- is bonded to three Sc3+ and two Mn2+ atoms to form SSc3Mn2 square pyramids that share corners with two equivalent SSc2Mn4 octahedra, corners with four SSc2Mn3 trigonal bipyramids, edges with two equivalent SSc3Mn3 octahedra, an edgeedge with one SSc2Mn3 square pyramid, and an edgeedge with one SSc2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–15°. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Sc3+ and two Mn2+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two Sc3+ and one Mn2+ atom. In the fifth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form distorted SSc2Mn3 trigonal bipyramids that share a cornercorner with one SSc3Mn2 square pyramid, edges with three SSc3Mn3 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. In the sixth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form SSc2Mn3 square pyramids that share corners with five SSc3Mn3 octahedra, a cornercorner with one SSc2Mn3 trigonal bipyramid, edges with two equivalent SSc2Mn4 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–16°. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Sc3+ and four Mn2+ atoms. In the eighth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form SSc2Mn3 square pyramids that share corners with five SSc2Mn4 octahedra, a cornercorner with one SSc2Mn3 trigonal bipyramid, edges with two equivalent SSc2Mn4 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–15°. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Mn2+ atoms. In the tenth S2- site, S2- is bonded to two Sc3+ and three Mn2+ atoms to form distorted SSc2Mn3 trigonal bipyramids that share corners with three equivalent SSc3Mn2 square pyramids, a cornercorner with one SSc2Mn2 tetrahedra, an edgeedge with one SSc3Mn3 octahedra, edges with two SSc2Mn3 square pyramids, and an edgeedge with one SSc2Mn3 trigonal bipyramid. In the eleventh S2- site, S2- is bonded to three Sc3+ and three Mn2+ atoms to form distorted SSc3Mn3 octahedra that share corners with three equivalent SSc2Mn3 square pyram

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc3Ru2 by Materials Project

MgSc3Ru2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Sc atoms to form a mixture of corner and face-sharing MgMg4Sc8 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. All Mg–Sc bond lengths are 3.26 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Sc–Ru bond lengths are 2.84 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ru atoms. All Sc–Ru bond lengths are 2.72 Å. Ru is bonded in a body-centered cubic geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗