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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hf5Sc5Si6 by Materials Project

Sc5Hf5Si6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.09 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.74–3.09 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–3.08 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Hf–Si bond distances ranging from 2.80–2.82 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–3.07 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four Sc and five Hf atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three Sc and six Hf atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Sc and four equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc5Al4 by Materials Project

MgSc5Al4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Sc atoms. All Mg–Sc bond lengths are 3.05 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Sc–Al bond lengths are 2.91 Å. In the second Sc site, Sc is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.93 Å) and four longer (2.96 Å) Sc–Al bond lengths. In the third Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Sc–Al bond lengths are 2.94 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Sc atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Sc2S7 by Materials Project

Ho3Sc2S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with four equivalent HoS6 octahedra, corners with four ScS6 octahedra, an edgeedge with one HoS6 octahedra, edges with three equivalent ScS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–66°. There are a spread of Ho–S bond distances ranging from 2.72–2.89 Å. In the second Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with two equivalent HoS6 octahedra, corners with six ScS6 octahedra, edges with four ScS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–70°. There are a spread of Ho–S bond distances ranging from 2.74–2.91 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three ScS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, edges with three equivalent ScS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Ho–S bond distances ranging from 2.65–2.75 Å. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one ScS6 octahedra, corners with two equivalent HoS6 octahedra, corners with six HoS7 pentagonal bipyramids, edges with two equivalent ScS6 octahedra, edges with three equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Sc–S bond distances ranging from 2.55–2.70 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six S2- atoms to form ScS6 octahedra that share a cornercorner with one HoS6 octahedra, a cornercorner with one ScS6 octahedra, corners with four HoS7 pentagonal bipyramids, edges with two equivalent ScS6 octahedra, and edges with six HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.55 Å) and four longer (2.63 Å) Sc–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ho3+ and one Sc+2.50+ atom to form distorted SHo3Sc tetrahedra that share corners with three SHo3Sc tetrahedra, corners with nine SHo3Sc2 trigonal bipyramids, and edges with four SHo4Sc trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Ho3+ and two Sc+2.50+ atoms to form distorted SHo2Sc2 tetrahedra that share corners with three SHo3Sc tetrahedra, corners with nine SHo3Sc2 trigonal bipyramids, and edges with four SHo3Sc2 trigonal bipyramids. In the third S2- site, S2- is bonded to three Ho3+ and two equivalent Sc+2.50+ atoms to form distorted SHo3Sc2 trigonal bipyramids that share corners with five SHo3Sc tetrahedra, corners with four SHo3Sc2 trigonal bipyramids, an edgeedge with one SHo2Sc2 tetrahedra, and edges with five SHo3Sc2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Ho3+ and one Sc+2.50+ atom to form distorted SHo4Sc trigonal bipyramids that share corners with five SHo3Sc tetrahedra, corners with four SHo3Sc2 trigonal bipyramids, an edgeedge with one SHo3Sc tetrahedra, and edges with five SHo3Sc2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Sc+2.50+ atoms to form distorted SHo3Sc2 trigonal bipyramids that share corners with four equivalent SHo3Sc tetrahedra, corners with six SHo3Sc2 trigonal bipyramids, edges with three SHo3Sc tetrahedra, and edges with six SHo4Sc trigonal bipyramids. In the sixth S2- site, S2- is bonded to three Ho3+ and two equivalent Sc+2.50+ atoms to form distorted SHo3Sc2 trigonal bipyramids that share corners with four equivalent SHo2Sc2 tetrahedra, corners with six SHo3Sc2 trigonal bipyramids, edges with three SHo3Sc tetrahedra, and edges with six SHo3Sc2 trigonal bipyramids. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Ho3+ and two equivalent Sc+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Production and purification of 43Sc and 47Sc from enriched [46Ti]TiO2 and [50Ti]TiO2 targets

Abstract The radioscandium isotopes, 43 Sc and 47 Sc, compose a promising elementally matched theranostic pair that can be used for the development of imaging and therapeutic radiopharmaceuticals with identical structures. This study aimed to investigate the production of high radionuclidic purity 43 Sc from enriched [ 46 Ti]TiO 2 targets and 47 Sc from enriched [ 50 Ti]TiO 2 targets and establish a target recycling technique. Enriched [ 46 Ti]TiO 2 targets were irradiated with 18 MeV protons, and enriched [ 50 Ti]TiO 2 targets were bombarded with 24 MeV protons. 43 Sc and 47 Sc were purified using ion chromatography attaining recovery yields of 91.7 ± 7.4% and 89.9 ± 3.9%, respectively. The average radionuclidic purity for 43 Sc was 98.8 ± 0.3% and for 47 Sc 91.5 ± 0.6%, while the average recovery of enriched titanium target material was 96 ± 4.0%. The highest apparent molar activity for [ 43 Sc]Sc-DOTA was 23.2 GBq/µmol and 3.39 GBq/µmol for [ 47 Sc]Sc-DOTA. This work demonstrates the feasibility of using enriched recycled [ 46 Ti]TiO 2 and [ 50 Ti]TiO 2 targets to produce high purity 43 Sc and 47 Sc as an elementally matched theranostic isotope pair.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

ESnet Requirements Review Program Through the IRI Lens: A Meta-Analysis of Workflow Patterns Across DOE Office of Science Programs (Final Report)

The Department of Energy (DOE) ensures America’s security and prosperity by addressing its energy, environmental, and nuclear challenges through transformative science and technology solutions. The DOE’s Office of Science (SC) delivers groundbreaking scientific discoveries and major scientific tools that transform our understanding of nature and advance the energy, economic, and national security of the United States. The SC’s programs advance DOE mission science across a wide range of disciplines and have developed the research infrastructure needed to remain at the forefront of scientific discovery. The DOE SC’s world-class research infrastructure — exemplified by the 28 SC scientific user facilities — provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance core DOE mission science for its sponsor SC program and to stimulate a rich discovery and innovation ecosystem. Research communities gather and flourish around each user facility, bringing together diverse perspectives. A hallmark of many facilities is the large population of students, postdoctoral researchers, and early-career scientists who contribute as full-fledged users. These facility staff and users collaborate over years to devise new approaches to utilizing the user facility’s core capabilities. The history of the SC user facilities has many examples of wildly inventive researchers challenging operational orthodoxy to pioneer new vistas of discovery; for example, the use of the synchrotron X-ray light sources for study of proteins and other large biological molecules. This continual reinvention of the practice of science — as users and staff forge novel approaches expressed in research workflows — unlocks new discoveries and propels scientific progress. Within this research ecosystem, the high-performance computing (HPC) and networking user facilities stewarded by SC’s Advanced Scientific Computing Research (ASCR) program play a dynamic cross-cutting role, enabling complex workflows demanding high performance data, networking, and computing solutions. The DOE SC’s three HPC user facilities and the Energy Sciences Network (ESnet) high-performance research network serve all of the SC’s programs as well as the global research community. Argonne Leadership Computing Facility (ALCF), the National Energy Research Scientific Computing Center (NERSC), and Oak Ridge Leadership Computing Facility (OLCF) conceive, build, and provide access to a range of supercomputing, advanced computing, and large-scale data-infrastructure platforms, while ESnet interconnects DOE SC research infrastructure and enables seamless exchange of scientific data. All four facilities operate testbeds to expand the frontiers of computing and networking research. Together, the ASCR facilities enterprise seeks to understand and meet the needs and requirements across SC and DOE domain science programs and priority efforts, highlighted by the formal requirements reviews (RRs) methodology. In recent years, the research communities around the SC user facilities have begun experimenting with and demanding solutions integrated with HPC and data infrastructure. This rise of integrated-science approaches is documented in many community and high-level government reports. At the dawn of the era of exascale science and the acceleration of artificial intelligence (AI) innovation, there is a broad need for integrated computational, data, and networking solutions. In response to these drivers, DOE has developed a vision for an Integrated Research Infrastructure (IRI): To empower researchers to meld DOE’s world-class research tools, infrastructure, and user facilities seamlessly and securely in novel ways to radically accelerate discovery and innovation.

42 ENGINEERING↗
DOE OSTI2020

Materials Data on Sc5Re24 by Materials Project

Sc5Re24 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to one Sc and fifteen Re atoms. The Sc–Sc bond length is 3.10 Å. There are a spread of Sc–Re bond distances ranging from 2.79–3.26 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four equivalent Sc and twelve equivalent Re atoms. All Sc–Re bond lengths are 3.06 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four Sc and eight Re atoms to form a mixture of distorted face, edge, and corner-sharing ReSc4Re8 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.55–2.89 Å. In the second Re site, Re is bonded in a 1-coordinate geometry to two equivalent Sc and eleven Re atoms. There are two shorter (2.83 Å) and four longer (2.94 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Si7Pt9 by Materials Project

Sc5Pt9Si7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sc+2.80+ sites. In the first Sc+2.80+ site, Sc+2.80+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are six shorter (3.23 Å) and three longer (3.33 Å) Sc–Pt bond lengths. In the second Sc+2.80+ site, Sc+2.80+ is bonded in a 6-coordinate geometry to nine Pt2- atoms. There are six shorter (3.12 Å) and three longer (3.43 Å) Sc–Pt bond lengths. In the third Sc+2.80+ site, Sc+2.80+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. There are a spread of Sc–Pt bond distances ranging from 2.92–3.04 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four Sc+2.80+, two equivalent Pt2-, and four Si+0.57+ atoms. Both Pt–Pt bond lengths are 2.87 Å. There are a spread of Pt–Si bond distances ranging from 2.36–2.48 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to four Sc+2.80+, one Pt2-, and four Si+0.57+ atoms. The Pt–Pt bond length is 2.84 Å. There are a spread of Pt–Si bond distances ranging from 2.36–2.80 Å. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to five Sc+2.80+, three Pt2-, and four Si+0.57+ atoms. There are three shorter (2.48 Å) and one longer (2.53 Å) Pt–Si bond lengths. There are three inequivalent Si+0.57+ sites. In the first Si+0.57+ site, Si+0.57+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Si+0.57+ site, Si+0.57+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the third Si+0.57+ site, Si+0.57+ is bonded in a trigonal planar geometry to three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4NCl6 by Materials Project

Sc4NCl6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.25+ sites. In the first Sc+2.25+ site, Sc+2.25+ is bonded to two equivalent N3- and four Cl1- atoms to form a mixture of corner and edge-sharing ScN2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–N bond lengths are 2.31 Å. There are two shorter (2.57 Å) and two longer (2.62 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one N3- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ScNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–N bond length is 2.22 Å. There are a spread of Sc–Cl bond distances ranging from 2.54–2.79 Å. N3- is bonded to six Sc+2.25+ atoms to form edge-sharing NSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4BCl6 by Materials Project

Sc4BCl6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc+2.25+ sites. In the first Sc+2.25+ site, Sc+2.25+ is bonded to two equivalent B3- and four Cl1- atoms to form a mixture of edge and corner-sharing ScB2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. Both Sc–B bond lengths are 2.42 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) Sc–Cl bond lengths. In the second Sc+2.25+ site, Sc+2.25+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ScBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Sc–B bond length is 2.34 Å. There are four shorter (2.58 Å) and one longer (2.73 Å) Sc–Cl bond lengths. B3- is bonded to six Sc+2.25+ atoms to form edge-sharing BSc6 octahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Pb5 by Materials Project

Sc6Pb5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Sc–Pb bond distances ranging from 2.96–3.15 Å. In the second Sc site, Sc is bonded to seven Pb atoms to form a mixture of distorted edge, corner, and face-sharing ScPb7 pentagonal bipyramids. There are a spread of Sc–Pb bond distances ranging from 2.91–3.45 Å. In the third Sc site, Sc is bonded to seven Pb atoms to form a mixture of distorted edge, corner, and face-sharing ScPb7 pentagonal bipyramids. There are a spread of Sc–Pb bond distances ranging from 2.89–3.36 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven Sc atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Pb site, Pb is bonded in a 10-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc2 by Materials Project

MgSc2 is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Sc atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent MgMg4Sc8 cuboctahedra, corners with twelve ScMg6Sc6 cuboctahedra, edges with eighteen ScMg6Sc6 cuboctahedra, faces with ten equivalent MgMg4Sc8 cuboctahedra, and faces with ten ScMg6Sc6 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.33 Å) Mg–Mg bond lengths. There are a spread of Mg–Sc bond distances ranging from 3.16–3.22 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Mg and six Sc atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent MgMg4Sc8 cuboctahedra, corners with twelve ScMg6Sc6 cuboctahedra, edges with seven equivalent MgMg4Sc8 cuboctahedra, edges with eleven ScMg6Sc6 cuboctahedra, faces with six equivalent MgMg4Sc8 cuboctahedra, and faces with fourteen ScMg6Sc6 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.25–3.33 Å. In the second Sc site, Sc is bonded to two equivalent Mg and ten Sc atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent MgMg4Sc8 cuboctahedra, corners with twelve ScMg6Sc6 cuboctahedra, edges with seven ScMg6Sc6 cuboctahedra, edges with eleven equivalent MgMg4Sc8 cuboctahedra, faces with four equivalent MgMg4Sc8 cuboctahedra, and faces with sixteen ScMg6Sc6 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.33 Å) Sc–Sc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc3 by Materials Project

MgSc3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Sc atoms to form MgMg6Sc6 cuboctahedra that share corners with six equivalent MgMg6Sc6 cuboctahedra, corners with twelve equivalent ScSc12 cuboctahedra, edges with six equivalent MgMg6Sc6 cuboctahedra, edges with twelve equivalent ScMg3Sc9 cuboctahedra, faces with six equivalent MgMg6Sc6 cuboctahedra, and faces with fourteen ScMg3Sc9 cuboctahedra. All Mg–Mg bond lengths are 3.26 Å. All Mg–Sc bond lengths are 3.32 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to three equivalent Mg and nine Sc atoms to form ScMg3Sc9 cuboctahedra that share corners with eighteen equivalent ScMg3Sc9 cuboctahedra, edges with six equivalent MgMg6Sc6 cuboctahedra, edges with twelve ScMg3Sc9 cuboctahedra, faces with six equivalent MgMg6Sc6 cuboctahedra, and faces with fourteen ScMg3Sc9 cuboctahedra. There are three shorter (3.19 Å) and six longer (3.26 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share corners with six equivalent ScSc12 cuboctahedra, corners with twelve equivalent MgMg6Sc6 cuboctahedra, edges with eighteen ScMg3Sc9 cuboctahedra, faces with two equivalent MgMg6Sc6 cuboctahedra, and faces with eighteen ScMg3Sc9 cuboctahedra. All Sc–Sc bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc2 by Materials Project

MgSc2 is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven Sc atoms to form MgMg5Sc7 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with two equivalent MgMg5Sc7 cuboctahedra, edges with sixteen ScMg4Sc8 cuboctahedra, faces with seven equivalent MgMg5Sc7 cuboctahedra, and faces with thirteen ScMg4Sc8 cuboctahedra. There are two shorter (3.20 Å) and three longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Sc bond distances ranging from 3.24–3.29 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Mg and eight Sc atoms to form ScMg4Sc8 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with nine equivalent MgMg5Sc7 cuboctahedra, edges with nine ScMg4Sc8 cuboctahedra, faces with six equivalent MgMg5Sc7 cuboctahedra, and faces with fourteen ScMg4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.18–3.26 Å. In the second Sc site, Sc is bonded to three equivalent Mg and nine Sc atoms to form ScMg3Sc9 cuboctahedra that share corners with six equivalent MgMg5Sc7 cuboctahedra, corners with twelve ScMg4Sc8 cuboctahedra, edges with seven equivalent MgMg5Sc7 cuboctahedra, edges with eleven ScMg4Sc8 cuboctahedra, faces with seven equivalent MgMg5Sc7 cuboctahedra, and faces with thirteen ScMg4Sc8 cuboctahedra. There are two shorter (3.14 Å) and two longer (3.26 Å) Sc–Sc bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Be17 by Materials Project

Be17Sc2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Sc atoms to form distorted BeSc2Be10 cuboctahedra that share corners with twenty-two BeSc2Be10 cuboctahedra, edges with ten BeSc3Be9 cuboctahedra, and faces with eighteen BeSc2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.30 Å. Both Be–Sc bond lengths are 2.84 Å. In the second Be site, Be is bonded to nine Be and three Sc atoms to form a mixture of distorted face, edge, and corner-sharing BeSc3Be9 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.37 Å. There are a spread of Be–Sc bond distances ranging from 2.78–2.89 Å. In the third Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Sc atom. There are one shorter (2.12 Å) and six longer (2.41 Å) Be–Be bond lengths. The Be–Sc bond length is 2.60 Å. In the fourth Be site, Be is bonded to ten Be and two Sc atoms to form a mixture of distorted face, edge, and corner-sharing BeSc2Be10 cuboctahedra. There are one shorter (2.14 Å) and one longer (2.18 Å) Be–Be bond lengths. There are one shorter (2.69 Å) and one longer (2.71 Å) Be–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to eighteen Be atoms. In the second Sc site, Sc is bonded in a 8-coordinate geometry to twenty Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Sn5 by Materials Project

Sc6Sn5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.92–3.11 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.85–3.32 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.90–3.41 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Sc and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Si4 by Materials Project

Sc5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Sc–Si bond distances ranging from 2.73–2.91 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.25 Å. In the third 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 2.67–2.81 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sc and one Si atom. The Si–Si bond length is 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Sc and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ge2Mo)2 by Materials Project

Sc3(MoGe2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Mo and six Ge atoms. Both Sc–Mo bond lengths are 3.17 Å. There are a spread of Sc–Ge bond distances ranging from 2.58–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Mo and six Ge atoms. There are one shorter (3.16 Å) and one longer (3.34 Å) Sc–Mo bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.61–2.80 Å. Mo is bonded in a 6-coordinate geometry to three Sc and seven Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.71–3.16 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Mo, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Mo, and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Sc and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(Si5Ir2)2 by Materials Project

Sc5Ir4Si10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Sc+2.40+ sites. In the first Sc+2.40+ site, Sc+2.40+ is bonded to twelve Si+2.40- atoms to form distorted ScSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent ScSi8 hexagonal bipyramids, faces with two equivalent ScSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.77 Å) and four longer (3.22 Å) Sc–Si bond lengths. In the second Sc+2.40+ site, Sc+2.40+ is bonded to eight Si+2.40- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent ScSi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.80–3.02 Å. In the third Sc+2.40+ site, Sc+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 3.10–3.24 Å. Ir3+ is bonded to five Si+2.40- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent ScSi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one ScSi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.45 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to six Sc+2.40+, two equivalent Ir3+, and one Si+2.40- atom. The Si–Si bond length is 2.30 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Sc+2.40+ and two equivalent Ir3+ atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four Sc+2.40+, two equivalent Ir3+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.66 Å.

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