Production of 41Ca and K, Sc and V short-lived isotopes by the irradiation of Ti with 35 to 150 MeV protons: applications to solar cosmic ray studies
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D. Fink↗
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.
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Target Development for XFOL Sc-V Campaign
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Love, Kevin Noble↗
MPI Forum Sessions WG - MPI BOF SC 2022
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Computer Science↗
Contaminant Transport Modeling for Technology Evaluation and Long-Term Monitoring in the Tims Branch Testbed, SC - 20343
Studies conducted at U.S. DOE sites have shown the presence of heavy metals, radionuclides, and volatile organic compounds in surface water, groundwater, and soil as a result of nuclear activity in the Cold War era. Since the 1990's, innovative cleanup methods have been implemented in the Tims Branch watershed at Savannah River Site (SRS) to limit the contaminant flux to the stream that have reduced the contaminant concentrations to acceptable regulatory levels in the dissolved phase. A tin-based treatment which effectively eliminated all local anthropogenic mercury inputs to this ecosystem resulted in a known step function addition of inert tin oxide particles which now serve as a potential tracer for sedimentation and particle transport processes in the stream. The long-term effectiveness of this and other remediation techniques and the potential for remobilization of adsorbed contaminant in sediment during extreme hydrologic conditions however remains unclear. It is therefore important to understand not only the fate and transport of dissolved contaminants, but also the movement of sediment and the relevant interactions with dissolved contaminant. To narrow this knowledge gap, a study is being conducted using the Tims Branch watershed as a stream-scale ecosystem test-bed to identify the primary transport processes of major contaminants of concern (such as mercury, nickel and uranium) with an emphasis on interactions with sediment transport. This involves the development of a fully distributed hydrologic watershed model of the Tims Branch watershed to predict streamflow under extreme weather conditions, as well as the development of a comprehensive contaminant transport model that can properly account for coupled contaminant and sediment transport. Review of relevant research reports and peer-reviewed journals revealed that aside from advection-dispersion transport of dissolved contaminants, adsorption and desorption with suspended solids and bed sediment also play an important role in the transport of those contaminants of concern. To develop the fully distributed hydrologic watershed model, the MIKE SHE 2-dimensional (2D) land surface/3D groundwater model that simulates surface/subsurface hydrologic processes (such as overland flow, evapotranspiration, and infiltration) was coupled with a 1D streamflow model that accounts for stream water hydraulics (such as hydraulic structures, cross-sections, and network). To model contaminant transport, the MIKE 11 streamflow component was coupled with the MIKE 11 AD module that simulates solute transport through advection and dispersion, and MIKE ECO Lab module that accounts for both sediment transport and interactions with dissolved contaminant. At this stage, the development and optimization of the fully distributed hydrologic model has been completed, achieving satisfactory statistical results between observed and predicted discharge as indicated by a root mean square error (RMSE) of 0.039 cms and a Nash-Sutcliffe efficiency coefficient (NSE) of 0.764. The ongoing development of the contaminant transport model has also yielded realistic results from preliminary tests. Results from this study are a key to evaluating the effectiveness of tin (II)-based mercury treatment of wetlands at the SRS site, and are also relevant to evaluating the potential of using this type of novel remediation technology in other mercury-contaminated stream systems. Knowledge acquired from this research will also support interpretation of historical data on the trends of contaminant concentration distribution in Tims Branch, particularly considering the effect of extreme hydrological events on the stream flow and pollutant transport. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
SBIR Phase I Final Technical Report CONFORMAL CORROSION-RESISTANT COATINGS FOR FUEL CELL BIPOLAR PLATES BY ATOMIC LAYER DEPOSITION (ALD) Award Number DE-SC0023931 Prepared for U.S. Department of Energy, Office of Science, SC-1 For the Period July 10, 2023 – April 9, 2024
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Hansen, Katherine↗
SBIR Phase I Final Technical Report FAST AND DENSE OXIDE GLASS FOR HEP Award Number DE-SC0024589 Program Manager Dr. Helmut Marsiske Prepared for U.S. Department of Energy, Office of Science, SC-1 For the Period July 10, 2023 – April 9, 2024 Report Date April 26th, 2024. Submitted by Lakshmi Soundara Pandian, Ph.D., Principal Investigator Report Contributors: Dr. Lakshmi Soundara Pandian, Dr. Pijush Bhattacharya, Mr. Jared Schott, Dr. Jarek Glodo RMD Dr. Renyuan Zhu, Caltech Dr. Rastgo Hawrami, XI Radiation Monitoring Devices, Inc. 44 Hunt Street, Watertown, MA 02472
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Soundara Pandian, Lakshmi↗
Phase II Final Technical Report | Neutron Dose Tolerant Solid-State Photomultiplier for Nuclear Imaging | Award Number DE-SC0021560 | Prepared for U.S. Department of Energy, Office of Science, SC-1 | For the Period April 4, 2022 – April 3, 2024 | Report Date July 31, 2024 | Submitted by Erik Johnson, Ph.D., Principal Investigator | Report Contributors Erik Johnson, Radiation Monitoring Devices, Inc., 44 Hunt Street, Watertown, MA 02472
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Johnson, Erik↗
DOE Phase II Final Technical Report Bright Electron Source for X-ray Free Electron Lasers Award Number DE-SC0020607 Prepared for U.S. Department of Energy, Office of Science, SC-1 For the Period May 3, 2021 – August 2, 2024 Report Date November 25, 2024 Submitted by Harish B. Bhandari, Ph.D., Principal Investigator Report Contributors Dr. Oleg Maksimov, RMD Inc. Dr. Bryan Rachmilowitz, RMD Inc. Dr. Jared Maxson, Cornell University Dr. Hisato Yamaguchi, LANL
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Bhandari, Harish↗
SBIR Phase I Final Technical Report MODULAR NEUTRON DETECTOR ARRAY FOR PROTEIN CRYSTALLOGRAPHY BEAM LINES Award Number DE-SC0024828 Prepared for U.S. Department of Energy, Office of Science, SC-1 For the Period July 22, 2024 – April 21, 2025 Report Date November 22, 2024 Submitted by Vivek V. Nagarkar, Ph.D., Principal Investigator Report Contributors Mr. Nicholas Anastasi, Dr. Charles Sosa, Dr. Jun Wang, Dr. Lakshmi Soundara Pandian and Dr. Vivek V. Nagarkar
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Nagarkar, Vivek V.↗
SBIR Phase I Final Technical Report LOW-COST, LIGHTWEIGHT DOPED POLYMER COATINGS FOR MICROELECTRONICS VIA 3D PRINTING Award Number DE-SC0025167 Prepared for U.S. Department of Energy, Office of Science, SC-1 For the Period July 22, 2024 – April 21, 2025 Report Date May 5, 2025 Submitted by Jun Wang, Ph.D., Principal Investigator Report Contributors Dr. Jun Wang, Dr. Charles Sosa
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Wang, Jun [Radiation Monitoring Devices, Inc., Wat↗
Materials Data on Sc15(In5Rh2)4 by Materials Project
Sc15(Rh2In5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are thirty inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (2.97 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.98 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.40 Å. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (3.05 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.37 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (3.10 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.38 Å. In the seventh Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.41 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.40 Å. In the ninth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.41 Å. In the tenth Sc site, Sc is bonded in a 3-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.79 Å) and one longer (2.98 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.38 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (3.01 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.14–3.40 Å. In the twelfth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.42 Å. In the thirteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.42 Å. In the fourteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.42 Å. In the fifteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (3.06 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.36 Å. In the sixteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the seventeenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.43 Å. In the eighteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.43 Å. In the nineteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.45 Å. In the twentieth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.78 Å) and one longer (3.04 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.40 Å. In the twenty-first Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.79 Å) and one longer (3.14 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.41 Å. In the twenty-second Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.03–3.43 Å. In the twenty-third Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-fourth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.11–3.42 Å. In the twenty-fifth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.06–3.40 Å. In the twenty-sixth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.07–3.42 Å. In the twenty-seventh Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-eighth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-ninth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.22 Å. In the thirtieth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.77 Å) and one longer (3.12 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.39 Å. There are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–In bond distances ranging from 2.88–2.96 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–In bond distances ranging from 2.87–2.94 Å. In the sixth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are a spread of Rh–In bond distances ranging from 2.70–2.73 Å. In the seventh Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are two shorter (2.73 Å) and four longer (2.74 Å) Rh–In bond lengths. In the eighth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. All Rh–In bond lengths are 2.73 Å. In the ninth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are four shorter (2.73 Å) and two longer (2.74 Å) Rh–In bond lengths. In the tenth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are a spread of Rh–In bond distances ranging from 2.72–2.74 Å. In the eleventh Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. All Rh–In bond lengths are 2.72 Å. There are twenty inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.87 Å. In the second In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.93–3.37 Å. In the third In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the fourth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the fifth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.92–3.36 Å. In the sixth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.91–3.36 Å. In the seventh In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the eighth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.95–3.36 Å. In the ninth In site, In is bonded in a 1-coordinate geometry to three Sc, two Rh, and three In atoms. There are one shorter (2.95 Å) and one longer (3.38 Å) In–In bond lengths. In the tenth In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.89 Å. In the eleventh In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.89 Å. In the twelfth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the thirteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the fourteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the fifteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.93 Å) and one longer (3.25 Å) In–In bond lengths. In the sixteenth In site, In is bonded in a 9-coordinate geometry to six Sc and three In atoms. In the seventeenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.35 Å. In the eighteenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.35 Å. In the nineteenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.34 Å. In the twentieth In site, In is bonded in a 9-coordinate geometry to six Sc and three In atoms.
36 MATERIALS SCIENCE↗
Materials Data on Sc29S42 by Materials Project
Sc29S42 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty-seven inequivalent Sc+2.90+ sites. In the first Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sc–S bond distances ranging from 2.54–2.64 Å. In the second Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.62 Å. In the third Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sc–S bond distances ranging from 2.45–2.68 Å. In the fourth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sc–S bond distances ranging from 2.34–2.80 Å. In the fifth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–S bond distances ranging from 2.48–2.81 Å. In the sixth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are five shorter (2.55 Å) and one longer (2.58 Å) Sc–S bond lengths. In the seventh Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are two shorter (2.54 Å) and four longer (2.55 Å) Sc–S bond lengths. In the eighth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are five shorter (2.55 Å) and one longer (2.56 Å) Sc–S bond lengths. In the ninth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are four shorter (2.55 Å) and two longer (2.56 Å) Sc–S bond lengths. In the tenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–S bond distances ranging from 2.48–2.81 Å. In the eleventh Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form edge-sharing ScS6 octahedra. There are a spread of Sc–S bond distances ranging from 2.54–2.58 Å. In the twelfth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Sc–S bond distances ranging from 2.56–2.62 Å. In the thirteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sc–S bond distances ranging from 2.34–2.80 Å. In the fourteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sc–S bond distances ranging from 2.45–2.68 Å. In the fifteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sc–S bond distances ranging from 2.55–2.65 Å. In the sixteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the seventeenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sc–S bond lengths are 2.62 Å. In the eighteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.64 Å. In the nineteenth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.65 Å. In the twentieth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–S bond distances ranging from 2.55–2.64 Å. In the twenty-first Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–S bond distances ranging from 2.56–2.63 Å. In the twenty-second Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–S bond distances ranging from 2.60–2.63 Å. In the twenty-third Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–S bond distances ranging from 2.61–2.63 Å. In the twenty-fourth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.61 Å) and four longer (2.62 Å) Sc–S bond lengths. In the twenty-fifth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–S bond distances ranging from 2.60–2.63 Å. In the twenty-sixth Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.61 Å) and two longer (2.63 Å) Sc–S bond lengths. In the twenty-seventh Sc+2.90+ site, Sc+2.90+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–S bond distances ranging from 2.55–2.63 Å. There are thirty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the second S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the fifth S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sc+2.90+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted T-shaped geometry to three Sc+2.90+ atoms. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Sc+2.90+ atoms. In the sixteenth S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the nineteenth S2- site, S2- is bonded to five Sc+2.90+ atoms to form a mixture of edge and corner-sharing SSc5 square pyramids. In the twentieth S2- site, S2- is bonded to five Sc+2.90+ atoms to form SSc5 square pyramids that share corners with two equivalent SSc6 octahedra, a cornercorner with one SSc5 square pyramid, edges with five SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the twenty-second S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with two equivalent SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with five SSc6 octahedra, and edges with five SSc5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the twenty-third S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with two equivalent SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with five SSc6 octahedra, and edges with five SSc5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Sc+2.90+ atoms to form SSc5 square pyramids that share corners with two equivalent SSc6 octahedra, a cornercorner with one SSc5 square pyramid, edges with five SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twenty-sixth S2- site, S2- is bonded to five Sc+2.90+ atoms to form SSc5 square pyramids that share corners with three SSc6 octahedra, edges with five SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc+2.90+ atoms. In the twenty-eighth S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with five SSc6 octahedra, edges with ten SSc6 octahedra, and edges with two equivalent SSc5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the twenty-ninth S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with three SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with seven SSc6 octahedra, and edges with three equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the thirtieth S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with five SSc6 octahedra, a cornercorner with one SSc5 square pyramid, and edges with twelve SSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirty-first S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with five SSc6 octahedra, a cornercorner with one SSc5 square pyramid, and edges with twelve SSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirty-second S2- site, S2- is bonded to six Sc+2.90+ atoms to form SSc6 octahedra that share corners with three SSc6 octahedra, corners with two equivalent SSc5 square pyramids, edges with seven SSc6 octahedra, and edges with three equivalent SSc5 square pyramids. The corner-sharing octahedral tilt angles are 1°.
36 MATERIALS SCIENCE↗
Materials Data on Sc8CuTe3 by Materials Project
Sc8CuTe3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty-four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to three Cu and two equivalent Te atoms. There are two shorter (2.79 Å) and one longer (3.04 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.04 Å. In the second Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted ScCu2Te3 trigonal bipyramids that share corners with two equivalent ScCu2Te3 trigonal bipyramids, edges with two equivalent ScTe5 square pyramids, and edges with three ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.80 Å. There are two shorter (3.00 Å) and one longer (3.09 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three Cu and two equivalent Te atoms. There are two shorter (2.80 Å) and one longer (3.03 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.03 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 2.89 Å. There are two shorter (2.94 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.13 Å. The Sc–Te bond length is 2.96 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (2.95 Å) and one longer (3.15 Å) Sc–Te bond lengths. In the seventh Sc site, Sc is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.13 Å. The Sc–Te bond length is 2.96 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.11 Å. The Sc–Te bond length is 2.96 Å. In the ninth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.73 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the tenth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form a mixture of distorted edge and corner-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.75 Å. There are one shorter (2.94 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the eleventh Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.73 Å. There are one shorter (2.92 Å) and two longer (3.03 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded to five Te atoms to form distorted ScTe5 square pyramids that share edges with two equivalent ScTe5 square pyramids and edges with two equivalent ScCu2Te3 trigonal bipyramids. There are one shorter (2.83 Å) and four longer (2.91 Å) Sc–Te bond lengths. In the thirteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.97 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the fourteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the fifteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the sixteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the seventeenth Sc site, Sc is bonded in a 4-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.95–3.34 Å. In the eighteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.29 Å. There are a spread of Sc–Te bond distances ranging from 2.93–3.13 Å. In the nineteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.29 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.10 Å. In the twentieth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.30 Å. There are a spread of Sc–Te bond distances ranging from 2.95–3.10 Å. In the twenty-first Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.77 Å. The Sc–Te bond length is 3.01 Å. In the twenty-second Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.77 Å. The Sc–Te bond length is 3.04 Å. In the twenty-third Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.79 Å. The Sc–Te bond length is 3.04 Å. In the twenty-fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.94 Å) and one longer (2.95 Å) Sc–Te bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. There are nine inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fourth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the sixth Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the seventh Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the eighth Te site, Te is bonded in a 7-coordinate geometry to seven Sc atoms. In the ninth Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms.
36 MATERIALS SCIENCE↗
Materials Data on Sc20O19 by Materials Project
Sc20O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. In the second Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.25 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.22–2.25 Å. In the fourth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with four ScO6 octahedra, corners with five ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sc–O bond distances ranging from 2.24–2.27 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.22–2.25 Å. In the sixth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.27 Å. In the seventh Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with four ScO6 octahedra, corners with two ScO5 square pyramids, edges with ten ScO6 octahedra, and edges with two ScO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sc–O bond distances ranging from 2.22–2.24 Å. In the eighth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. In the ninth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.21–2.25 Å. In the tenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. In the eleventh Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.21–2.24 Å. In the twelfth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.27 Å. In the thirteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.26 Å) and one longer (2.27 Å) Sc–O bond lengths. In the fourteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with four ScO6 octahedra, corners with five ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.24 Å) and four longer (2.26 Å) Sc–O bond lengths. In the fifteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.25–2.27 Å. In the sixteenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.23–2.27 Å. In the seventeenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with four ScO6 octahedra, corners with two ScO5 square pyramids, edges with ten ScO6 octahedra, and edges with two ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sc–O bond distances ranging from 2.21–2.24 Å. In the eighteenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.22–2.27 Å. In the nineteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.26 Å) and one longer (2.27 Å) Sc–O bond lengths. In the twentieth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eleventh O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the thirteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventeenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the nineteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
36 MATERIALS SCIENCE↗
Materials Data on Sc9Te2 by Materials Project
Sc9Te2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are fourteen inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two Sc and two Te atoms. There are one shorter (3.12 Å) and one longer (3.23 Å) Sc–Sc bond lengths. There are one shorter (3.01 Å) and one longer (3.22 Å) Sc–Te bond lengths. In the second Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.36 Å. Both Sc–Te bond lengths are 2.98 Å. In the third Sc site, Sc is bonded in a distorted L-shaped geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.38 Å. Both Sc–Te bond lengths are 2.95 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to two Sc and two Te atoms. There are one shorter (3.13 Å) and one longer (3.25 Å) Sc–Sc bond lengths. There are one shorter (3.00 Å) and one longer (3.23 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.36 Å. Both Sc–Te bond lengths are 2.98 Å. In the seventh Sc site, Sc is bonded in a 11-coordinate geometry to eleven Sc atoms. There are a spread of Sc–Sc bond distances ranging from 3.00–3.43 Å. In the eighth Sc site, Sc is bonded in a 1-coordinate geometry to two Sc and one Te atom. The Sc–Sc bond length is 3.14 Å. The Sc–Te bond length is 3.11 Å. In the ninth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. All Sc–Te bond lengths are 3.00 Å. In the tenth Sc site, Sc is bonded in a distorted L-shaped geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.38 Å. Both Sc–Te bond lengths are 2.96 Å. In the eleventh Sc site, Sc is bonded in a 4-coordinate geometry to one Sc and four Te atoms. There are two shorter (3.02 Å) and two longer (3.09 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded in a 11-coordinate geometry to eleven Sc atoms. There are two shorter (3.00 Å) and one longer (3.44 Å) Sc–Sc bond lengths. In the thirteenth Sc site, Sc is bonded in a 1-coordinate geometry to two Sc and one Te atom. The Sc–Te bond length is 3.11 Å. In the fourteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Sc and four Te atoms. There are two shorter (3.04 Å) and two longer (3.09 Å) Sc–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms.
36 MATERIALS SCIENCE↗
Materials Data on Sc44Os7 by Materials Project
Sc44Os7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Os atoms. The Sc–Sc bond length is 3.17 Å. There are one shorter (2.81 Å) and one longer (3.14 Å) Sc–Os bond lengths. In the second Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.34 Å. All Sc–Os bond lengths are 2.96 Å. In the third Sc site, Sc is bonded in a 1-coordinate geometry to two equivalent Sc and two Os atoms. Both Sc–Sc bond lengths are 3.13 Å. There are one shorter (2.68 Å) and one longer (3.13 Å) Sc–Os bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Os atoms. Both Sc–Os bond lengths are 2.93 Å. In the fifth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.04 Å. All Sc–Os bond lengths are 2.72 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to four Sc and two Os atoms. There are two shorter (3.30 Å) and two longer (3.41 Å) Sc–Sc bond lengths. There are one shorter (3.01 Å) and one longer (3.15 Å) Sc–Os bond lengths. In the seventh Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Os atoms. There are a spread of Sc–Sc bond distances ranging from 3.28–3.71 Å. Both Sc–Os bond lengths are 3.42 Å. In the eighth Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share edges with three equivalent OsSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are six shorter (3.24 Å) and three longer (3.49 Å) Sc–Sc bond lengths. In the ninth Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc and three equivalent Os atoms. All Sc–Sc bond lengths are 3.22 Å. All Sc–Os bond lengths are 2.95 Å. In the tenth Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Os atom. The Sc–Sc bond length is 3.48 Å. The Sc–Os bond length is 2.77 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Os atoms. Both Sc–Os bond lengths are 3.27 Å. There are three inequivalent Os sites. In the first Os site, Os is bonded in a 12-coordinate geometry to twelve Sc atoms. In the second Os site, Os is bonded to twelve Sc atoms to form a mixture of face and corner-sharing OsSc12 cuboctahedra. In the third Os site, Os is bonded to twelve Sc atoms to form OsSc12 cuboctahedra that share corners with six OsSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra.
36 MATERIALS SCIENCE↗
Materials Data on Sc12I25 by Materials Project
Sc12I25 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sc12I25 sheet oriented in the (1, -1, 1) direction. there are twelve inequivalent Sc+2.08+ sites. In the first Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.88–2.98 Å. In the second Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.92–3.00 Å. In the third Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.88–2.97 Å. In the fourth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.94–2.98 Å. In the fifth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.93–2.96 Å. In the sixth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.87–2.98 Å. In the seventh Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.94–2.97 Å. In the eighth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.90–3.00 Å. In the ninth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.93–2.98 Å. In the tenth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.91–2.99 Å. In the eleventh Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.95–2.98 Å. In the twelfth Sc+2.08+ site, Sc+2.08+ is bonded to six I1- atoms to form edge-sharing ScI6 octahedra. There are a spread of Sc–I bond distances ranging from 2.92–2.96 Å. There are twenty-five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the ninth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the tenth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the eleventh I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twelfth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fourteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the sixteenth I1- site, I1- is bonded in an L-shaped geometry to two Sc+2.08+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the eighteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the nineteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twentieth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-first I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-second I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-third I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-fourth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms. In the twenty-fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sc+2.08+ atoms.
36 MATERIALS SCIENCE↗
Materials Data on Sc44Ir7 by Materials Project
Sc44Ir7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to six Sc and three equivalent Ir atoms. There are three shorter (3.13 Å) and three longer (3.24 Å) Sc–Sc bond lengths. All Sc–Ir bond lengths are 2.95 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to four Sc and two Ir atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Sc–Sc bond lengths. There are one shorter (2.69 Å) and one longer (3.13 Å) Sc–Ir bond lengths. In the third Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Ir atoms. All Sc–Sc bond lengths are 3.05 Å. All Sc–Ir bond lengths are 2.71 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to six Sc and three equivalent Ir atoms. There are three shorter (2.93 Å) and three longer (3.35 Å) Sc–Sc bond lengths. All Sc–Ir bond lengths are 2.97 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Ir atoms. There are a spread of Sc–Sc bond distances ranging from 3.26–3.66 Å. Both Sc–Ir bond lengths are 3.42 Å. In the sixth Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share edges with three equivalent IrSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are six shorter (3.22 Å) and three longer (3.51 Å) Sc–Sc bond lengths. In the seventh Sc site, Sc is bonded in a 2-coordinate geometry to three Sc and two Ir atoms. There are two shorter (3.07 Å) and one longer (3.18 Å) Sc–Sc bond lengths. There are one shorter (2.82 Å) and one longer (3.12 Å) Sc–Ir bond lengths. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Ir atoms. There are four shorter (3.41 Å) and two longer (3.45 Å) Sc–Sc bond lengths. Both Sc–Ir bond lengths are 3.29 Å. In the ninth Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Ir atom. The Sc–Ir bond length is 2.80 Å. In the tenth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.91 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to ten Sc and two Ir atoms. There are one shorter (3.01 Å) and one longer (3.14 Å) Sc–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Sc atoms to form a mixture of corner and face-sharing IrSc12 cuboctahedra. In the second Ir site, Ir is bonded to twelve Sc atoms to form IrSc12 cuboctahedra that share corners with six IrSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra. In the third Ir site, Ir is bonded in a 12-coordinate geometry to twelve Sc atoms.
36 MATERIALS SCIENCE↗