Search NASA⌕ Search

SEARCH · Search NASA

Results for “Tm”

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

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

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

169 Tm(n,2n) 168 Tm and 169 Tm(n,3n) 167 Tm cross-section measurements from 15 to 21 MeV

The 169 Tm(n,2n) 168 Tm and 169 Tm(n,3n) 167 Tm cross sections have been measured in the neutron energy range between 15 and 21 MeV using the 3 H(d,n) 4 He neutron source reaction. The 169 Tm(n,3n) 167 Tm data are intended to provide an accurate database for interpreting so-called reaction-in-flight neutron yields, which provide a sensitive tool for studying properties of the deuterium-tritium plasma created in inertial confinement fusion laser shots at the National Ignition Facility at Lawrence Livermore National Laboratory. The data are compared to previous data and evaluations for the reaction studied and are found to be in good agreement with the ENDF/B-VIII.0 evaluation, although small adjustments are necessary for the 169 Tm(n,3n) 167 Tm reaction. Here, for the first time in any (n,2n) cross-section measurements to date, a comprehensive data set ranging from threshold to 21 MeV has been obtained by the same group.

150 ≤ A ≤ 189↗
DOE OSTI2020

Measuring aerosol collection efficiency for the Bladewerx “New Speclon TM 5” and the older “Speclon TM 5” filter

Bladewerx TM LLC (Rio Rancho, NM) manufactures instrumentation, neutron shielding and activation foils for the radiation protection industry. Specializing in portable alpha/beta air monitors and sample counters, Bladewerx is the source of Speclon TM PTFE filter media that they recommend for high-resolution alpha spectroscopy. Los Alamos National Laboratory (LANL) utilizes Speclon TM filter material in CAM (Continuous Air Monitor) samplers for workplace air monitoring. The LANL Aerosol Engineering Facility received air filter material from Bladewerx, referred to as “New Speclon 5” in this document, in order to distinguish from filter material that was previously received (referred to as “Speclon 5” in this document). In this document, the aerosol collection efficiency and airflow resistance (pressure drop) were measured for the New Speclon 5 filter material.

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2024

The Significance of the 'Insignificant': Non-covalent Interactions in CO 2 Reduction Reactions with 3C-TM (TM=Sc-Zn) Single-Atom Catalysts

With energy shortages and excessive CO 2 emissions driving climate change, converting CO 2 into high-value-added products offers a promising solution for carbon recycling. We investigate CO 2 reduction reactions (CO2RR) catalyzed by 10 single-atom catalysts (SACs), incorporating weak non-covalent interactions, specifically lone pair-π and H-π interactions. The SACs, consisting of transition metals coordinated by three carbon atoms in a defective graphene substrate (3C-TM, TM=Sc-Zn), leverage these interactions to influence the energy fluctuations of intermediates and the limiting potentials of CO 2 RR, without altering the overall reaction pathway. Further, our findings show that SACs based on early transition metals (Sc, Ti, V, Cr) can serve as catalysts for C 1 products, including HCOOH, HCHO, CH 3 OH, and CH 4 , while those based on Fe and Co are suitable for CO formation. Driving force analysis helps bridge theoretical results with experimental observations and propose a modified approach for assessing hydrogen evolution reactions (HER) competition. SACs based on Ni and Cu exhibit moderate HER tolerance, while early transition metals excel in selective CO 2 reduction. We also identify a linear scaling relationship between the free energies of *COOH and *CO. This study offers valuable insights for future experimental studies and large-scale computational screenings.

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

Materials Data on Tm by Materials Project

Tm is alpha Samarium structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Tm atoms to form a mixture of edge, corner, and face-sharing TmTm12 cuboctahedra. There are six shorter (3.47 Å) and six longer (3.51 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to twelve Tm atoms to form a mixture of edge, corner, and face-sharing TmTm12 cuboctahedra. There are three shorter (3.45 Å) and six longer (3.51 Å) Tm–Tm bond lengths. In the third Tm site, Tm is bonded to twelve Tm atoms to form a mixture of edge, corner, and face-sharing TmTm12 cuboctahedra. All Tm–Tm bond lengths are 3.51 Å. In the fourth Tm site, Tm is bonded to twelve Tm atoms to form a mixture of edge, corner, and face-sharing TmTm12 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.45–3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

OPTIMUS{sup TM} Packaging for Intermediate Level Wastes and Spent Fuel - 20129

NAC's OPTIMUS{sup TM} packaging is a family of Type B(U)F transportation packages designed for maximum flexibility and cost-efficiency to support shipment of a wide range of challenging wastes and materials. They are small, modular packaging designs meeting DOT weight limits for road transport. OPTIMUS{sup TM} contents include low level waste, mixed low-level waste, irradiated fuel waste and intermediate level waste. Contents can also include aerosol cans with compressed gas and liquefied gas propellants and standard DOT 3E lecture bottles for shipment to treatment facilities. OPTIMUS{sup TM} packaging provides a cost-effective solution for challenging and unique waste contents combined with design simplicity and operational flexibility meeting the requirements of both SSR-6 and 10 CFR 71 for Type B(U)F packaging. The modular design of the packaging components combined with the flexibility to add modified internals for enhanced packaging performance makes OPTIMUS{sup TM} the preferred solution for many radioactive material transportation needs. The OPTIMUS{sup TM} product line currently includes two packaging designs; OPTIMUS{sup TM}-L and OPTIMUS{sup TM}-H. OPTIMUS{sup TM}-L is a lightweight transportation packaging intended for low-activity wastes, whereas OPTIMUS{sup TM}-H is a larger, heavier package intended for high-activities wastes. Due to its small size and weight, six (6) to ten (10) OPTIMUS{sup TM}-L packages can be accommodated on a single legal-weight truck shipment, depending on the weight of the contents. For typical payloads, two (2) OPTIMUS{sup TM}-H packages can be accommodated on a single legal-weight truck shipment. The OPTIMUS{sup TM} packaging share the same cask containment vessel (CCV) in the OPTIMUS{sup TM}-H and OPTIMUS{sup TM}-L. The large cavity size of the CCV, which can accommodate a 416-liter (110-gallon) drum, combined with the small size, low weight and modularity of the OPTIMUS{sup TM} packaging provides unmatched flexibility. In this paper, NAC provides a technical overview of the OPTIMUS{sup TM} packaging and identifies the design features and technology advancements making the OPTIMUS{sup TM} a readily adaptable and flexible solution for packaging processing facilities, reactor and decommissioning wastes. Optimized shielding performance through the addition of internal shielding components and alternative shipping configurations are discussed. In addition, an overview of the first major deployment of the OPTIMUS{sup TM} packaging for the Whiteshell Laboratories Closure Project (WLCP) is discussed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

In-Situ FTIR Detection of Transition Metal (TM)-Ion Dissolution From Cathodes in Li-Ion Batteries

Transition metal (TM) ions, commonly Ni and Mn, play a crucial role in Li-ion battery cathodes as the reaction centers for rapid redox reactions. A major challenge with TM-based cathodes is capacity degradation, particularly at higher operating voltages. This degradation is closely linked to the dissolution of TMs from the cathode materials and their subsequent deposition on the anode. This process not only modifies the surface structure of the cathode but, more significantly, alters the SEI composition on the anode [1-2]. The dissolution of TMs cations into a liquid electrolyte from cathode materials, such as Mn-ion dissolution from Mn-rich cathode (LMR), is detrimental to the cycling performance of Li-ion batteries [3-4]. Much attention has been paid to this issue but there remains a lack of characterization techniques which can detect the TM-ion dissolution from the cathode during electrochemical measurements. In our study, we use in-situ ATR-FTIR as an effective technique to probe the TM-ion dissolution from the cathode. We have first demonstrated the detrimental effects of TM ions on the electrochemical performance of Li-ion batteries by adding a small amount of TM salt (50 mM Mn(PF6)) to the electrolyte of a Li-ion coin cell with LFP and graphite electrode. We observed a rapid capacity fade after the first delithiation cycle. To investigate TM ion dissolution, we established a baseline IR spectrum for various TM solvation states (such as Mn and Ni) by measuring concentration-dependent IR spectra. This baseline spectrum helps us detect TM ion dissolution during battery cycling. In this work, we discuss in detail the effect of TM ions on the electrochemical performance of Li-ion batteries and the detection of TM ions during battery cycling using in-situ FTIR spectroscopy. We will compare TM dissolution between coated and uncoated cathodes to examine the effect of cathode coatings to mitigate degradation due to TM dissolution and cross-over from cathode to anode. References: (1) Zhan, C.; Wu, T.; Lu, J.; Amine, K. Dissolution, migration, anddeposition of transition metal ions in Li-ion batteries exemplified byMn-based cathodes - a critical review. Energy Environ. Sci. 2018, 11,243-257. (2) Jung, R.; Linsenmann, F.; Thomas, R.; Wandt, J.; Solchenbach,S.; Maglia, F.; Stinner, C.; Tromp, M.; Gasteiger, H. A. Nickel,Manganese, and Cobalt Dissolution from Ni-Rich NMC and TheirEffects on NMC622-Graphite Cells. J. Electrochem. Soc. 2019, 166,A378-A389. (3) Zhao, L.; Chenard, E.; Capraz, O. O.; Sottos, N. R.; White, S.R. Direct Detection of Manganese Ions in Organic Electrolyte by UV-Vis Spectroscopy. J. Electrochem. Soc. 2018, 165, A345-A348 (4) Zhang, Y.; Hu, A.; Xia, D.; Hwang, S.; Sainio, S.; Nordlund, D.;Michel, F. M.; Moore, R. B.; Li, L.; Lin, F. Operando characterization and regulation of metal dissolution and redeposition dynamics nearbattery electrode surface. Nat. Nanotechnol. 2023, 18, 790.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Tm by Materials Project

Tm is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to twelve Tm atoms to form a mixture of edge, face, and corner-sharing TmTm12 cuboctahedra. There are six shorter (3.48 Å) and six longer (3.50 Å) Tm–Tm bond lengths. In the second Tm site, Tm is bonded to twelve Tm atoms to form a mixture of edge, face, and corner-sharing TmTm12 cuboctahedra. All Tm–Tm bond lengths are 3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(TiGa2)2 by Materials Project

Tm(TiGa2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a distorted square co-planar geometry to twelve Ga atoms. There are four shorter (2.88 Å) and eight longer (3.31 Å) Tm–Ga bond lengths. Ti is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ga atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Ga bond lengths are 2.79 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. There are two shorter (2.67 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. The Ga–Ga bond length is 2.67 Å. In the sixth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the seventh Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, four equivalent Ti, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(GeRh2)2 by Materials Project

Tm(Rh2Ge)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 2-coordinate geometry to eleven Rh and two equivalent Ge atoms. There are a spread of Tm–Rh bond distances ranging from 2.79–3.21 Å. Both Tm–Ge bond lengths are 3.04 Å. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to three equivalent Tm and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.64 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three equivalent Tm, three equivalent Rh, and three Ge atoms. There are one shorter (3.00 Å) and two longer (3.01 Å) Rh–Rh bond lengths. There are one shorter (2.49 Å) and two longer (2.55 Å) Rh–Ge bond lengths. In the third Rh site, Rh is bonded in a 1-coordinate geometry to two equivalent Tm, three equivalent Rh, and four Ge atoms. There are two shorter (2.86 Å) and one longer (2.92 Å) Rh–Rh bond lengths. There are a spread of Rh–Ge bond distances ranging from 2.40–2.66 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to three equivalent Tm, six Rh, and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.48–2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Rh atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(MnAl)6 by Materials Project

Tm(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.30 Å) Tm–Mn bond lengths. There are a spread of Tm–Al bond distances ranging from 2.88–3.02 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Tm, four Mn, and six Al atoms. There are two shorter (2.46 Å) and two longer (2.51 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.62 Å. In the second Mn site, Mn is bonded to two equivalent Tm, four equivalent Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnTm2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tm, six Mn, and three Al atoms. There are one shorter (2.69 Å) and two longer (2.80 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tm, six Mn, and three Al atoms. There are one shorter (2.80 Å) and two longer (3.01 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, six Mn, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(AlCr)6 by Materials Project

Tm(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.29 Å) and eight longer (3.34 Å) Tm–Cr bond lengths. There are a spread of Tm–Al bond distances ranging from 2.93–3.03 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Tm, four Cr, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CrTm2Al6Cr4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.59–2.67 Å. In the second Cr site, Cr is bonded to two equivalent Tm, four equivalent Cr, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing CrTm2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.65–2.69 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tm, six Cr, and three Al atoms. There are one shorter (2.68 Å) and two longer (2.85 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tm, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.05 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, six Cr, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Metal Bioavailability and Ecotoxicity of Bioremediated Oils and Tailings by BioTiger{sup TM}, a Microbial Consortium

Oil Sands and Mature Fine Tailings: Oil sand reserves are a major source of oil for the United States. Oil sands are a mixture of sand, clay, water, and bitumen. The refining process requires large volumes of water and generates hazardous Mature Fine Tailings (MFTs) that are stored in engineered settling ponds. They are of major environmental concern due to their persistence and difficulty to naturally biodegrade. MFT Contaminants of Concern: Naphthenic Acids (NAs), Polycyclic Aromatic Hydrocarbons (PAHs), Benzene, Toluene, Ethylbenzene and Xylene (BTEX), Metals, Residual Bitumen. BioTiger{sup TM} (BT{sup TM}), the SRNL patented 12 component microbial consortia was found to cometabolically degrade some NAs and PAHs. Previous studies performing short term exposure (48 hours and 7 days) to BT{sup TM} have resulted in increased toxicity due to the partial degradation of PAHs forming toxic intermediates. Objective: Evaluate the ecotoxicity of BT{sup TM} remediated MFTs exposed to a 2 week period w/ yeast (Y) extract. This work will determine BT{sup TM}'s remediation of MFTs from Fort McMurray, Alberta. Acute toxicity tests will be performed under section 9 of EPA's Method for Measuring Acute Toxicity using the freshwater organism, Ceriodaphnia dubia. Monitor BT{sup TM} growth through Most Probable Number (MPN) counts, pH, and metal bioavailability will also be evaluated. Preparing tailing solutions for biodegradation: BT{sup TM} components were grown in R2A media and combined. Mother BT{sup TM} was centrifuged at 7000 rpm for 20 minutes and resuspended in Bushnell Haus. 33 g of tailings were added to 1100 mL Bushnell Haus along with yeast extract (11 g) to create a 3% tailing solution. Treatments were performed in triplicate. Preparing solutions for toxicity tests using C. dubia: Supernatant was collected immediately after centrifuging at 7000 rpm for 20 min. Supernatant was filtered via a 0.22 μm sterile system. All treatments except MFT, Y peaked at T=4. This decrease in microbial growth could be associated with toxicity from intermediate byproducts. Treatments containing only MFTs decreased in the initial 11 days before growing significantly. Final solution for MFT, Y treatment had the highest pH. This could potentially be due to increased microbial activity linked with yeast consumption. All treatments except MFT, Y peaked at T=4. This decrease in microbial growth could be associated with toxicity from intermediate byproducts. Treatments containing only MFTs decreased in the initial 11 days before growing significantly. Future Direction: Await results from Acute Toxicity Tests and Metal Bioavailability Quantification of biosurfactant production. Evaluate hydrocarbon degradation byproducts using an analytical chemistry approach. More toxicity experiments with variations in time and conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Materials Data on Tm(SiNi5)2 by Materials Project

TmNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Tm–Ni bond distances ranging from 2.87–3.06 Å. All Tm–Si bond lengths are 3.15 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tm, eight Ni, and two equivalent Si atoms to form NiTm2Si2Ni8 cuboctahedra that share corners with six equivalent SiTm2Ni10 cuboctahedra, corners with twelve NiTm2Si2Ni8 cuboctahedra, edges with four equivalent NiTm2Si2Ni8 cuboctahedra, edges with four equivalent SiTm2Ni10 cuboctahedra, faces with two equivalent SiTm2Ni10 cuboctahedra, and faces with twelve NiTm2Si2Ni8 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.46 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.33 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to one Tm, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.96 Å. Both Ni–Si bond lengths are 2.51 Å. In the third Ni site, Ni is bonded to two equivalent Tm, eight Ni, and two equivalent Si atoms to form distorted NiTm2Si2Ni8 cuboctahedra that share corners with four equivalent SiTm2Ni10 cuboctahedra, corners with fourteen NiTm2Si2Ni8 cuboctahedra, edges with two equivalent SiTm2Ni10 cuboctahedra, edges with five NiTm2Si2Ni8 cuboctahedra, faces with four equivalent SiTm2Ni10 cuboctahedra, and faces with eleven NiTm2Si2Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å. Both Ni–Si bond lengths are 2.31 Å. Si is bonded to two equivalent Tm and ten Ni atoms to form distorted SiTm2Ni10 cuboctahedra that share corners with four equivalent SiTm2Ni10 cuboctahedra, corners with fourteen NiTm2Si2Ni8 cuboctahedra, edges with eight NiTm2Si2Ni8 cuboctahedra, faces with four equivalent SiTm2Ni10 cuboctahedra, and faces with ten NiTm2Si2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(Al2Cu)4 by Materials Project

Tm(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Tm–Cu bond lengths are 3.36 Å. There are four shorter (3.05 Å) and eight longer (3.20 Å) Tm–Al bond lengths. Cu is bonded in a 12-coordinate geometry to two equivalent Tm, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.56 Å. There are four shorter (2.56 Å) and four longer (2.68 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tm, four equivalent Cu, and four equivalent Al atoms. There are two shorter (2.80 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to one Tm, four equivalent Cu, and five Al atoms. The Al–Al bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(Al2Cr)4 by Materials Project

Tm(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Tm–Cr bond lengths are 3.39 Å. There are four shorter (2.98 Å) and eight longer (3.20 Å) Tm–Al bond lengths. Cr is bonded to two equivalent Tm, two equivalent Cr, and eight Al atoms to form distorted CrTm2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTm2Al6Cr4 cuboctahedra, corners with ten equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, edges with four equivalent AlTm2Al6Cr4 cuboctahedra, faces with six equivalent CrTm2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTm2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Tm, four equivalent Cr, and six Al atoms to form distorted AlTm2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTm2Al8Cr2 cuboctahedra, corners with ten equivalent AlTm2Al6Cr4 cuboctahedra, edges with three equivalent AlTm2Al6Cr4 cuboctahedra, edges with four equivalent CrTm2Al8Cr2 cuboctahedra, faces with seven equivalent AlTm2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTm2Al8Cr2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Tm, four equivalent Cr, and five Al atoms. The Al–Al bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(BC)2 by Materials Project

Tm(BC)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent B and eight equivalent C atoms. All Tm–B bond lengths are 2.71 Å. All Tm–C bond lengths are 2.65 Å. B is bonded in a distorted trigonal planar geometry to four equivalent Tm and three equivalent C atoms. There is one shorter (1.52 Å) and two longer (1.60 Å) B–C bond length. C is bonded in a 3-coordinate geometry to four equivalent Tm and three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(FeB)2 by Materials Project

Tm(FeB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent B atoms. All Tm–Fe bond lengths are 2.92 Å. All Tm–B bond lengths are 2.72 Å. Fe is bonded to four equivalent Tm and four equivalent B atoms to form a mixture of edge, face, and corner-sharing FeTm4B4 tetrahedra. All Fe–B bond lengths are 2.11 Å. B is bonded in a 9-coordinate geometry to four equivalent Tm, four equivalent Fe, and one B atom. The B–B bond length is 2.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(FeGe)2 by Materials Project

Tm(FeGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent Ge atoms. All Tm–Fe bond lengths are 3.22 Å. All Tm–Ge bond lengths are 3.07 Å. Fe is bonded to four equivalent Tm and four equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing FeTm4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tm, four equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗