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

Materials Data on Ho2Sc3Si4 by Materials Project

Ho2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 2.92–3.32 Å. There are two 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 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–2.98 Å. In the second 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 2.72–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ho, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ho, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Sc3Si4 by Materials Project

Tm2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Tm–Si bond distances ranging from 2.90–3.30 Å. There are two 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 53–54°. There are a spread of Sc–Si bond distances ranging from 2.77–2.99 Å. In the second 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 2.71–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tm, six Sc, and one Si atom. The Si–Si bond length is 2.53 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tm, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tm, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Sc3Si4 by Materials Project

Gd2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 2.90–3.25 Å. There are two 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 53–54°. There are a spread of Sc–Si bond distances ranging from 2.74–2.94 Å. In the second 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 2.69–2.80 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Gd, six Sc, and one Si atom. The Si–Si bond length is 2.48 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Si atom. The Si–Si bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Sc3Si4 by Materials Project

Er2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Er–Si bond distances ranging from 2.91–3.31 Å. There are two 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 octahedral tilt angles are 53°. There are a spread of Sc–Si bond distances ranging from 2.78–2.98 Å. In the second 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 2.72–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(VGe2)2 by Materials Project

Sc3(VGe2)2 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 six Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.61–3.00 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.63–2.82 Å. V is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of V–Ge bond distances ranging from 2.69–3.16 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 V, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent V, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent V, and one Ge atom. The Ge–Ge bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Sc3Ge4 by Materials Project

Gd2Sc3Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded to seven Ge atoms to form distorted GdGe7 pentagonal bipyramids that share corners with four equivalent ScGe6 octahedra, corners with six equivalent GdGe7 pentagonal bipyramids, edges with two equivalent GdGe7 pentagonal bipyramids, faces with two equivalent ScGe6 octahedra, and faces with three equivalent GdGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Gd–Ge bond distances ranging from 2.96–3.21 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six Ge atoms to form ScGe6 octahedra that share corners with four equivalent ScGe6 octahedra, corners with eight equivalent GdGe7 pentagonal bipyramids, and faces with four equivalent GdGe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sc–Ge bond distances ranging from 2.82–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.76–2.91 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Ge atom. The Ge–Ge bond length is 2.78 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Gd, four Sc, and one Ge atom. The Ge–Ge bond length is 2.90 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Gd, six Sc, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Ga8Co by Materials Project

Sc2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with eight equivalent ScGa12 cuboctahedra, edges with twelve GaSc4Ga8 cuboctahedra, faces with five equivalent ScGa12 cuboctahedra, and faces with eight GaSc4Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.88–2.93 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. There are two shorter (2.86 Å) and four longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Co, and seven Ga atoms. Both Ga–Sc bond lengths are 2.88 Å. Both Ga–Ga bond lengths are 2.86 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with eight equivalent GaSc4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with nine GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.94 Å. In the sixth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with eight equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with twelve GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Sc3Si4 by Materials Project

Sm2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sm–Si bond distances ranging from 2.98–3.37 Å. There are two 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 53–54°. There are a spread of Sc–Si bond distances ranging from 2.82–2.99 Å. In the second 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 2.74–2.85 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sm, six Sc, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sm, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sm, four Sc, and one Si atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sc3Si4 by Materials Project

Dy2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Dy–Si bond distances ranging from 2.93–3.33 Å. There are two 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 53–54°. There are a spread of Sc–Si bond distances ranging from 2.79–2.98 Å. In the second 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 2.73–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Dy, six Sc, and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy, four Sc, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Dy, four Sc, and one Si atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Interplay between multipolar order and multipole-induced superconductivity in PrTi 2 Al 20

Multipolar moments entail a new route to tackle frontier problems in superconductivity (SC). A key progress in the search for multipolar SC is the discovery of PrTr 2 Al 20 (Tr = Ti, V), which possesses quadrupolar and octupolar but no magnetic dipolar moments. The Kondo entanglement of these multipolar moments with conduction electrons leads to exotic SC within the multipolar ordered phase, though the precise nature of the SC remains unexplored. We experimentally investigate the SC gap structure of SC in PrTi 2 Al 20 and its La-doping evolution. Our results indicate deviations from a single s-wave gap, instead favoring nodal d-wave or multiple gaps. While the SC is robust against La dilution, the SC gap structure changes with minimal La doping, coinciding with a sharp change in the ferroquadrupolar (FQ) order. This suggests an intimate link between the quadrupolar order parameter and SC pairing, providing insight into the coexistence of SC with multipolar order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Smart Contracts for Power Grid Applications Using the Advanced DLT Cyber Grid Guard Testbed

In this study is presented two power system applications with distributed ledger technology (DLT) and smart contracts (SC) that were assessed in a Cyber-Grid-Guard System (CGGS) advanced testbed, with protective relays, power meters, communication devices, DLT devices, synchronized time source, clock displays and real time simulator. This CGGS testbed was set in the Advanced Protection Lab, 252 lab space of the Grid Research Integration and Deployment Center (GRID- C), at Oak Ridge National Laboratory. In power grids, customer-owned distributed energy resources (DERs) are more frequent than in the past, and the numbers of points of interconnection (POI) with customer-owned DERs have increased. Disruptive operation from DERs presents a risk to grid operations, and protective relays located at the POI are used to isolate out-of-tolerance or poorly behaving of DERs. Ensuring the integrity of data from the relays at the POI, and DLT could enhance the security of the power grids. The first application is a SC to define and control the allowable total power factor (TPF) of the DER (wind farm) output, and the terms of the SC are implemented using DLT with a CGGS for a customer-owned DER. The TPF SC was implemented by the CGGS using DLT. The experimental model was performed with a real-time simulator using a CGGS and relay in-the-loop. The data collected from the CGGS were used to execute the TPF SC. The TPF limits were between +0.9 and +1.0, and the breakers’ operation in the POI was controlled by the relay using the SC. The events were collected from the real-time simulator, CGGS, and SEL 700GT relay to validate a successful application of the TPF SC using DLT. The second application is a SC to measure and control the allowable voltage service limits (VSL) by the CGGS using DLT. The tests were performed by using a real-time simulator, CGGS and relay in-the-loop. The data was collected from the CGGS that executed the SC. The main constraints were defined based on ANSI C84.1 service voltage limits, and the operation of the breakers in the POI. The events were collected from the CGGS, and SEL 700GT relay to assess a successful operation of the VSL SC using DLT.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

High Energy Physics Network Requirements Review: Final Report, July 2024–December 2024

The world-class research infrastructure at the US Department of Energy (DOE) Office of Science (SC) provides the research community with premier observational, experimental, computational, and network capabilities. Each user facility is designed to provide unique capabilities to advance the core DOE mission in science and technology for its SC program to stimulate rich scientific discoveries and enhance its innovation ecosystem. Research communities gather and flourish around each user facility, bringing together new and enhanced perspectives. The 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 the 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 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 review methodology. Between July and December 2024, the Energy Sciences Network (ESnet) and the Office of High Energy Physics (HEP) of the DOE-SC organized an ESnet requirements review of HEP-supported program activities. Preparation for these events included identification of key stakeholders: program and facility management, research groups, and technology providers. Each stakeholder group was asked to prepare formal case study documents about its relationship to the HEP program to build a complete understanding of the current, near-term, and long-term status, expectations, and processes that will support the science going forward.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Accelerator-Based Production of Scandium Radioisotopes for Applications in Prostate Cancer: Toward Building a Pipeline for Rapid Development of Novel Theranostics

In the field of nuclear medicine, the β + -emitting 43 Sc and β - -emitting 47 Sc are promising candidates in cancer diagnosis and targeted radionuclide therapy (TRT) due to their favorable decay schema and shared pharmacokinetics as a true theranostic pair. Additionally, scandium is a group-3 transition metal (like 177 Lu) and exhibits affinity for DOTA-based chelators, which have been studied in depth, making the barrier to implementation lower for 43/47 Sc than for other proposed true theranostics. Before 43/47 Sc can see widespread pre-clinical evaluation, however, an accessible production methodology must be established and each isotope’s radiolabeling and animal imaging capabilities studied with a widely utilized tracer. As such, a simple means of converting an 18 MeV biomedical cyclotron to support solid targets and produce 43 Sc via the 42 Ca(d,n) 43 Sc reaction has been devised, exhibiting reasonable yields. The Nat Ti(γ,p) 47 Sc reaction is also investigated along with the successful implementation of chemical separation and purification methods for 43/47 Sc. The conjugation of 43/47 Sc with PSMA-617 at specific activities of up to 8.94 MBq/nmol and the subsequent imaging of LNCaP-ENZaR tumor xenografts in mouse models with both 43/47 Sc-PSMA-617 are also presented.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2026

Pressure-induced changes in structure, magnetic order and superconductivity in the ferromagnetic topological insulator MnBi 8 Te 13

Introducing superconductivity (SC) in an intrinsic magnetic topological system remains a significant challenge in modern condensed matter physics. Here, we show that SC can be induced by applying high pressure to a promising ambient-pressure magnetic topological insulator candidate, MnBi 8 Te 13 . Using electrical transport, magnetic susceptibility, and synchrotron x-ray diffraction, we construct a detailed temperature - pressure phase diagram. The ambient-pressure ferromagnetic order is progressively suppressed and replaced by an antiferromagnetic state. Above 16.6 GPa, bulk SC emerges with a critical temperature up to 6.8 K. This pressure-induced SC may co-exist with another AFM dome. In contrast, the related compounds with higher magnetic ion (Mn) concentration show no SC, highlighting the crucial role of Mn concentration in stabilizing SC. The observation of pressure-induced FM-AFM-SC transitions in MnBi 8 Te 13 not only establishes it as a rare Mn-based SC but also provides a platform to study the interplay between magnetism, SC, and potentially nontrivial band topology in correlated magnetic materials.

Huyan, S. [Ames Laboratory, and Iowa State Univ., ↗
DOE OSTI2020

Materials Data on Sc3Si3Ni2 by Materials Project

Sc3Ni2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.06 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form ScSi5 trigonal bipyramids that share corners with six equivalent ScSi5 trigonal bipyramids, corners with four equivalent NiSi4 trigonal pyramids, and edges with four equivalent NiSi4 trigonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.77–2.89 Å. Ni2+ is bonded to four Si4- atoms to form NiSi4 trigonal pyramids that share corners with two equivalent ScSi5 trigonal bipyramids, corners with three equivalent NiSi4 trigonal pyramids, edges with two equivalent ScSi5 trigonal bipyramids, and edges with two equivalent NiSi4 trigonal pyramids. There are a spread of Ni–Si bond distances ranging from 2.30–2.45 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc+2.67+ and two equivalent Ni2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc+2.67+, three equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7Cl12 by Materials Project

Sc7Cl12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Cl atoms to form edge-sharing ScCl6 octahedra. All Sc–Cl bond lengths are 2.56 Å. In the second Sc site, Sc is bonded to five Cl atoms to form ScCl5 square pyramids that share corners with six equivalent ScCl5 square pyramids, an edgeedge with one ScCl6 octahedra, and an edgeedge with one ScCl5 square pyramid. There are a spread of Sc–Cl bond distances ranging from 2.55–2.83 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(ScI3)2 by Materials Project

Na(ScI3)2 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P31c space group. The structure is three-dimensional. Na1+ is bonded to six I1- atoms to form NaI6 octahedra that share corners with six equivalent ScI6 octahedra and edges with three equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (3.25 Å) and three longer (3.29 Å) Na–I bond lengths. There are two inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share corners with six equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. All Sc–I bond lengths are 2.93 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded to six I1- atoms to form ScI6 octahedra that share edges with three equivalent NaI6 octahedra and faces with two equivalent ScI6 octahedra. There are three shorter (2.93 Å) and three longer (2.94 Å) Sc–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Sc+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Fe2Si3 by Materials Project

Sc3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to five Si4- atoms to form ScSi5 trigonal bipyramids that share corners with four equivalent FeSi4 tetrahedra, corners with six equivalent ScSi5 trigonal bipyramids, and edges with four equivalent FeSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.71–3.08 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.14 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with three equivalent FeSi4 tetrahedra, corners with two equivalent ScSi5 trigonal bipyramids, edges with two equivalent FeSi4 tetrahedra, and edges with two equivalent ScSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.26–2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Sc+2.67+ and two equivalent Fe2+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc+2.67+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.55 Å.

36 MATERIALS SCIENCE↗