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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tm2PbS4 by Materials Project

Tm2PbS4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Tm–S bond distances ranging from 2.69–2.74 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Tm–S bond distances ranging from 2.69–2.73 Å. In the third Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Tm–S bond distances ranging from 2.67–2.74 Å. In the fourth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Tm–S bond distances ranging from 2.68–2.73 Å. In the fifth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Tm–S bond distances ranging from 2.67–2.74 Å. In the sixth Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Tm–S bond distances ranging from 2.67–2.77 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.70 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.37 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 3.00–3.54 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two Pb2+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to three Tm3+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to three Tm3+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ga3Ir)3 by Materials Project

Tm2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.99–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.55–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ir, and six Ga atoms. There are four shorter (2.73 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tm, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Ir, and five Ga atoms. There are two shorter (2.79 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSnIr by Materials Project

TmIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (2.99 Å) and one longer (3.03 Å) Tm–Ir bond lengths. There are two shorter (3.16 Å) and four longer (3.28 Å) Tm–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.76 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.81 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZnPd by Materials Project

TmPdZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Pd and six equivalent Zn atoms. There are four shorter (2.91 Å) and one longer (2.96 Å) Tm–Pd bond lengths. There are two shorter (3.11 Å) and four longer (3.21 Å) Tm–Zn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Zn atoms. All Pd–Zn bond lengths are 2.65 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Zn atoms. All Pd–Zn bond lengths are 2.76 Å. Zn is bonded in a 4-coordinate geometry to six equivalent Tm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2SnAu2 by Materials Project

Tm2Au2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tm is bonded in a 8-coordinate geometry to six Au and two equivalent Sn atoms. There are three shorter (3.01 Å) and three longer (3.02 Å) Tm–Au bond lengths. Both Tm–Sn bond lengths are 3.10 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 6-coordinate geometry to six equivalent Tm atoms. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Tm atoms. Sn is bonded in a rectangular see-saw-like geometry to four equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Sc by Materials Project

Tm3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Sc atoms to form TmTm8Sc4 cuboctahedra that share corners with four equivalent ScTm12 cuboctahedra, corners with fourteen equivalent TmTm8Sc4 cuboctahedra, edges with six equivalent ScTm12 cuboctahedra, edges with twelve equivalent TmTm8Sc4 cuboctahedra, faces with four equivalent ScTm12 cuboctahedra, and faces with sixteen equivalent TmTm8Sc4 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.41–3.53 Å. There are two shorter (3.38 Å) and two longer (3.49 Å) Tm–Sc bond lengths. Sc is bonded to twelve equivalent Tm atoms to form ScTm12 cuboctahedra that share corners with six equivalent ScTm12 cuboctahedra, corners with twelve equivalent TmTm8Sc4 cuboctahedra, edges with eighteen equivalent TmTm8Sc4 cuboctahedra, faces with eight equivalent ScTm12 cuboctahedra, and faces with twelve equivalent TmTm8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Regulating the Electron Distribution of Metal-Oxygen for Enhanced Oxygen Stability in Li-rich Layered Cathodes

Li-rich Mn-based layered oxides (LLO) hold great promise as cathode materials for lithium-ion batteries (LIBs) due to their unique oxygen redox (OR) chemistry, which enables additional capacity. However, the LLOs face challenges related to the instability of their OR process due to the weak transition metal (TM)-oxygen bond, leading to oxygen loss and irreversible phase transition that results in severe capacity and voltage decay. Herein, a synergistic electronic regulation strategy of surface and interior structures to enhance oxygen stability is proposed. In the interior of the materials, the local electrons around TM and O atoms may be delocalized by surrounding Mo atoms, facilitating the formation of stronger TM—O bonds at high voltages. Besides, on the surface, the highly reactive O atoms with lone pairs of electrons are passivated by additional TM atoms, which provides a more stable TM—O framework. Hence, this strategy stabilizes the oxygen and hinders TM migration, which enhances the reversibility in structural evolution, leading to increased capacity and voltage retention. This work presents an efficient approach to enhance the performance of LLOs through surface-to-interior electronic structure modulation, while also contributing to a deeper understanding of their redox reaction.

25 ENERGY STORAGE↗
DOE OSTI2021

Layered Transition Metal Oxides as Ca Intercalation Cathodes: A Systematic First-Principles Evaluation

Finding high-voltage Ca cathode materials is a critical step to unleashing the full potential of high-energy-density Ca-ion batteries. Therefore, first-principles calculations are used to demonstrate that P-type layered calcium transition metal (TM) oxide materials (CaTM 2 O 4 ) with a range of TM substitutions (TM = Ti, V, Cr, Mn, Fe, Co, and Ni) have excellent battery-related properties including thermodynamic stability, average voltage, energy density, synthesizability, ionic mobility, and electronic structure. However, the thermodynamic stability of the charged phase and TM redox activity are shown to be sensitive to TM selection, with CaCo 2 O 4 having the best balance of all considered properties. The utility of combining multiple TMs to expand the chemical search space for TM substitutions is demonstrated by mixing Co and Ni in layered CaTM 2 O 4 .

25 ENERGY STORAGE↗
DOE OSTI2020

Role of Redox-Inactive Transition-Metals in the Behavior of Cation-Disordered Rocksalt Cathodes

Owing to the capacity boost from oxygen redox activities, Li-rich cation-disordered rocksalts (LRCDRS) represent a new class of promising high-energy Li-ion battery cathode materials. Redox-inactive transition-metal (TM) cations, typically d 0 TM, are essential in the formation of rocksalt phases, however, their role in electrochemical performance and cathode stability is largely unknown. In the present study, the effect of two d 0 TM (Nb 5+ and Ti 4+ ) is systematically compared on the redox chemistry of Mn-based model LRCDRS cathodes, namely Li 1.3 Nb 0.3 Mn 0.4 O 2 (LNMO), Li 1.25 Nb 0.15 Ti 0.2 Mn 0.4 O 2 (LNTMO), and Li 1.2 Ti 0.4 Mn 0.4 O 2 (LTMO). Although electrochemically inactive, d 0 TM serves as a modulator for oxygen redox, with Nb 5+ significantly enhancing initial charge storage contribution from oxygen redox. Further studies using differential electrochemical mass spectroscopy and resonant inelastic X-ray scattering reveal that Ti 4+ is better in stabilizing the oxidized oxygen anions (O n- , 0 < n < 2), leading to a more reversible O redox process with less oxygen gas release. As a result, much improved chemical, structural and cycling stabilities are achieved on LTMO. Detailed evaluation on the effect of d 0 TM on degradation mechanism further suggests that proper design of redox-inactive TM cations provides an important avenue to balanced capacity and stability in this newer class of cathode materials.

25 ENERGY STORAGE↗
DOE OSTI2020

Prussian blue analogues as platform materials for understanding and developing oxygen evolution reaction electrocatalysts

Transition metal based materials containing Fe have drawn great attention as oxygen evolution reaction (OER) catalysts. The nature of the electrocatalytic active species remains under debate due to the ambiguous physicochemical properties of the catalyst materials, such as the oxidation states and crystal structures. Here, in order to address this issue, transition metal Prussian blue analogues (TM-PBA, Na(TM)(Fe)(CN) 6 , TM = V, Fe, Co, and Ni) with an isomorphous structure are investigated for OER catalysis. Our combined experimental measurements and density functional theory (DFT) calculations reveal that TM-PBAs exhibit volcano-like OER activity with Ni-PBA located near the top of the volcano. Such a volcano-like activity profile can be attributed to the distinctive binding energy difference between *O and *OH on different TM-PBAs surfaces. This research demonstrates that TM-PBAs can be used as platform materials for understanding structure-property-activity relationships in OER catalysts.

25 ENERGY STORAGE↗
DOE OSTI2021

Unraveling transition-metal-mediated stability of spinel oxide via in situ neutron scattering

The energy materials performance is intrinsically determined by structures from the average lattice structure to the atom arrangement, valence, and distribution of the containing transition metal (TM) elements. Understanding the mechanism of the structure transition and atom rearrangement via synthesis or processing is key to expediting the exploration of excellent energy materials. In this work, in situ neutron scattering is employed to reveal the real-time structure evolution, including the TM-O bonds, lattice, TM valence and the migration of the high-voltage spinel cathode LiNi 0.5 Mn 1.5 O 4 . The transition-metal-mediated spinel destabilization under the annealing at the oxygen-deficient atmosphere is pinpointed. Additionally, the formation of Mn 3+ is correlated to the TM migration activation, TM disordered rearrangement in the spinel, and the transition to a layered-rocksalt phase. The further TM interdiffusion and Mn 2+ reduction are also revealed with multi-stage thermodynamics and kinetics. The mechanisms of phase transition and atom migrations as functions of temperature, time and atmosphere present important guidance on the synthesis in various-valence element containing oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Effect of anisotropic thermal transport on tearing mode stability in negative versus positive triangularity plasmas

The combined effects of anisotropic thermal transport and the plasma shaping, including negative triangularity, on the n = 1 (n is the toroidal mode number) tearing mode (TM) stability are numerically investigated utilizing the MARS-F code [Liu et al., Phys. Plasmas 7, 3681–3690 (2000)]. While varying the plasma boundary triangularity, the TM stability is found to be dictated by the competing effects of the Shafranov shift induced stabilization and the bad-curvature induced destabilization. The negative triangularity shape increases the Shafranov shift (stabilizing) in the plasma core but also enlarges bad-curvature regions (destabilizing) near the plasma edge, with the net effect being largely destabilizing for the TM as compared to the positive triangularity counter-part. Large negative triangularity however can also lead to more stabilization for the plasma core-localized TM. Anisotropic thermal transport reduces the stabilizing effect on the TM associated with the favorable averaged curvature, resulting in more unstable core-localized TMs in both negative and positive triangularity plasmas. But the opposite effect can also take place for the edge-localized TM in finite-pressure plasmas with negative triangularity.

Physics↗
DOE OSTI2024

Effects of irradiation damage on the hardness and elastic properties of quaternary and high entropy transition metal diborides

Multi-principal component transition metal (TM) diborides represent a class of high-entropy ceramics (HECs) that have received considerable interest in recent years owing to their promising properties for extreme environment applications that include thermal/ environmental barriers, hypersonic vehicles, turbine engines, and next-generation nuclear reactors. While the addition of chemical disorder through the random distribution of TM elements on the cation sublattice has offered opportunities to tailor elastic stiffness and hardness, the effects of irradiation-induced structural damage on the physical properties of these complex materials have remained largely unexplored. To this end, changes in the hardness and elastic moduli of a high-entropy TM diboride (Hf 0.2 Nb 0.2 Ta 0.2 Ti 0.2 Zr 0.2 )B 2 and three of its quaternary subsets following irradiation with 10 MeV gold (Au) ions to fluences of up to 6 × 10 15 Au cm -2 are investigated at the micrometer and sub-micrometer length-scales via the dispersion of laser-generated surface acoustic waves (SAW) and nanoindentation, respectively. The nanoindentation measurements show that the TM diborides exhibit an initial increase in hardness following irradiation with energetic Au ions, with a subsequent decrease in hardness following further irradiation. One quaternary composition, (Hf 1/3 Ta 1/3 Ti 1/3 )B 2 , exhibits a notable exception to the trend and continues to exhibit an increase in hardness with ion irradiation fluence. Although differences in the absolute values of the effective elastic moduli obtained from the measured SAW dispersion and nanoindentation are observed (and attributed to microstructural variations at the measurement length-scale), both techniques yield similar trends in the form of an initial reduction and subsequent saturation in the elastic modulus with increasing ion irradiation fluence. The quaternary TM diboride (Hf 1/3 Ta 1/3 Ti 1/3 )B 2 again exhibits a departure from this trend. The high-entropy TM diboride (Hf 0.2 Nb 0.2 Ta 0.2 Ti 0.2 Zr 0.2 )B 2 exhibits the greatest recovery in hardness and modulus when irradiated to high ion fluences following initial changes at low fluence, indicating superior resistance to radiation-induced damage over its quaternary counterparts. Opportunities for designing HECs with superior hardness and modulus for enhanced radiation resistance (compared to their single constituent counterparts) by tailoring chemical disorder and bond character in the lattice are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Transition metal elements as donor dopants in CdO

CdO has been shown to achieve a high electron concentration N (> 10 21 cm -3 ) and at the same time a high mobility μ (> 100cm 2 /V s) when doped with conventional shallow dopants (In or Ga), and consequently making it a transparent conducting oxide with very low resistivity ρ <10 -4 $\Omega$ cm. In this work, the properties of CdO thin films doped with a series of transition metal elements (CdO:TM) with partially filled 3d and 4d shells, including Sc, Ti, V, Cr, Fe, Y, Mo, and W, were investigated. We find that doping with these TM elements can effectively increase the N in CdO to a maximum N (N max ) of ~(7-12)×10 20 cm -3 with a dopant concentration x max of 4-7 %. However, unlike CdO:In, the μ of CdO:TM films drops rapidly from > 100 to < 10cm 2 /Vs as the dopant concentration x increases, so that they can only achieve a minimum ρ of ~ (1-2) × 10 -4 $\Omega$ cm, ~ a factor of 2-3 higher than that in CdO:In. As a result, free-carrier absorption and plasma reflection effects limit their optical transparency to <1200 nm. For most 3d TM dopants, a qualitatively higher d-donor level E d,donor gives rise to higher E F,max or a higher N max . Although at low x, the optical band gap E opt of CdO:TM follows the calculated values due to free-carrier effects, as x increases, E opt values are significantly higher than the calculated values. This is believed to be an effect of the anticrossing interaction of the localized d-levels and the extended CdO conduction-band (CB) states, giving rise to a lower occupied E - and an upper unoccupied E + subband. In conclusion, the restructured CBs have much flatter dispersion, which also results in a much higher effective mass $m^{\star}_{e}$, hence it can also explain the much lower μ of CdO:TM films with high N.

36 MATERIALS SCIENCE↗
DOE OSTI2022

In vivo stabilization of a less toxic asparaginase variant leads to a durable antitumor response in acute leukemia

Asparagine is a non-essential amino acid since it can either be taken up via the diet or synthesized by asparagine synthetase. Acute lymphoblastic leukemia (ALL) cells do not express asparagine synthetase or express it only minimally, which makes them completely dependent on extracellular asparagine for their growth and survival. This dependency makes ALL cells vulnerable to treatment with L-asparaginase, an enzyme that hydrolyzes asparagine. To date, all clinically approved L-asparaginases have significant L-glutaminase co-activity, associated with non-immune related toxic side effects observed during therapy. Therefore, reduction of L-glutaminase co-activity with concomitant maintenance of its anticancer L-asparaginase effect may effectively improve the tolerability of this unique drug. Previously, we designed a new alternative variant of Erwinia chrysanthemi (ErA; Erwinaze) with decreased L-glutaminase co-activity, while maintaining its L-asparaginase activity, by the introduction of three key mutations around the active site (ErA-TM). However, Erwinaze and our ErA-TM variant have very short half-lives in vivo. Here, we show that the fusion of ErA-TM with an albumin binding domain (ABD)-tag significantly increases its in vivo persistence. In addition, we evaluated the in vivo therapeutic efficacy of ABD-ErA-TM in a B-ALL xenograft model of SUP-B15. Our results show a comparable long-lasting durable antileukemic effect between the standard-of-care pegylated-asparaginase and ABD-ErA-TM L-asparaginase, but with fewer co-glutaminase-related acute side effects. Since the toxic side effects of current L-asparaginases often result in treatment discontinuation in ALL patients, this novel ErA-TM variant with ultra-low L-glutaminase co-activity and long in vivo persistence may have great clinical potential.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Effects of irradiation damage on the elastic properties and hardness of complex transition metal diborides

Multi-principal component transition metal (TM) diborides represent a class of high-entropy ceramics (HECs) that have received considerable interest in recent years owing to their promising properties for extreme environment applications that include thermal/ environmental barriers, hypersonic vehicles, turbine engines, and next-generation nuclear reactors. While the addition of chemical disorder through the random distribution of TM elements on the cation sublattice has offered opportunities to tailor elastic stiffness and hardness, the effects of irradiationinduced structural damage on the physical properties of these complex materials have remained largely unexplored. To this end, changes in the hardness and elastic moduli of a high-entropy TM diboride (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 and three of its quaternary subsets following irradiation with 10 MeV gold (Au) ions to fluences of up to 6 × 10^15 Au cm-2 are investigated at the micrometer and sub-micrometer length-scales via the dispersion of laser-generated surface acoustic waves (SAW) and nanoindentation, respectively. The nanoindentation measurements show that the TM diborides exhibit an initial increase in hardness following irradiation with energetic Au ions, with a subsequent decrease in hardness following further irradiation. One quaternary composition, (Hf1/3Ta1/3Ti1/3)B2, exhibits a notable exception to the trend and continues to exhibit an increase in hardness with ion irradiation fluence. Although differences in the absolute values of the effective elastic moduli obtained from the measured SAW dispersion and nanoindentation are observed (and attributed to microstructural variations at the measurement length-scale), both techniques yield similar trends in the form of an initial reduction and subsequent saturation in the elastic modulus with increasing ion irradiation fluence. The quaternary TM diboride (Hf1/3Ta1/3Ti1/3)B2 again exhibits a departure from this trend. The high-entropy TM diboride (Hf0.2Nb0.2Ta0.2Ti0.2Zr0.2)B2 exhibits the greatest recovery in hardness and modulus when irradiated to high ion fluences following initial changes at low fluence, indicating superior resistance to radiation-induced damage over its quaternary counterparts. Opportunities for designing HECs with superior hardness and modulus for enhanced radiation resistance (compared to their single constituent counterparts) by tailoring chemical disorder and bond character in the lattice are discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmGa2Pd by Materials Project

TmPdGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to five equivalent Pd and ten equivalent Ga atoms. There are a spread of Tm–Pd bond distances ranging from 2.90–3.51 Å. There are a spread of Tm–Ga bond distances ranging from 3.00–3.35 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Tm and six equivalent Ga atoms. There are two shorter (2.64 Å) and four longer (2.66 Å) Pd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Tm, three equivalent Pd, and two equivalent Ga atoms. There are one shorter (2.62 Å) and one longer (2.67 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAl2Ni by Materials Project

TmNiAl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent Al atoms. There are one shorter (2.78 Å) and two longer (3.00 Å) Tm–Ni bond lengths. There are a spread of Tm–Al bond distances ranging from 3.04–3.25 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Al atoms. There are two shorter (2.46 Å) and four longer (2.51 Å) Ni–Al bond lengths. Al is bonded in a 3-coordinate geometry to five equivalent Tm and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗