Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Tb”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Tb(NO5)3 by Materials Project

TbN3O11(O2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules and two TbN3O11 clusters. In each TbN3O11 cluster, Tb is bonded in a distorted hexagonal pyramidal geometry to seven O atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.79 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.31 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the second O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Tb and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the seventh O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a water-like geometry to one Tb and one N atom. In the tenth O site, O is bonded in an L-shaped geometry to one Tb and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(MnAl)6 by Materials Project

Tb(MnAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to twelve Mn and eight Al atoms. There are four shorter (3.19 Å) and eight longer (3.32 Å) Tb–Mn bond lengths. There are a spread of Tb–Al bond distances ranging from 2.91–3.06 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Tb, four Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnTb2Mn4Al6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.53 Å) Mn–Mn bond lengths. There are a spread of Mn–Al bond distances ranging from 2.52–2.64 Å. In the second Mn site, Mn is bonded to two equivalent Tb, four equivalent Mn, and six Al atoms to form a mixture of distorted corner, edge, and face-sharing MnTb2Mn4Al6 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.61–2.67 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, six Mn, and three Al atoms. There are one shorter (2.70 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tb, six Mn, and three Al atoms. There are one shorter (2.77 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 Tb, six Mn, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The production and separation of 161 Tb with high specific activity at the University of Utah

Targeted radiotherapy (TRT) is an increasingly prominent area of research in nuclear medicine, particularly in the context of treating cancerous tumors. One radionuclide of considerable interest for TRT is terbium-161 (t 1/2 = 6.95 days), which undergoes beta emission and shares similar decay properties as 177 Lu (FDA-approved as LUTATHERA® and PLUVICTO®). Besides beta emission, 161 Tb also emits a significant number of conversion and Auger electrons further enhancing its therapeutic potential. Terbium-161 can be produced using nuclear reactors through an indirect neutron capture reaction, $^{160}_{64}$Gd(n,γ) $^{161}_{64}$Gd → (3.7 min, β – ) $^{161}_{65}$Tb, from 160 Gd targets. However, a key challenge in utilizing 161 Tb for TRT lies in effectively separating target and product materials to attain high specific activity for radiolabeling. Here, we detail the production of no-carrier added 161 Tb using low flux research reactors (mean thermal (< 0.625 eV) neutron flux: 1.356 ×10 12 n • cm –2 • s –1 ) like the University of Utah TRIGA Reactor, using enriched 160 Gd 2 O 3 targets (1.5 ± 0.3 µCi of 161 Tb per mg of 160 Gd target per hour of irradiation). We also developed a separation technique based on cation exchange and extraction chromatography, suitable for mCi level irradiations with targets exceeding 200 milligrams. In a simulated full-scale irradiation, 161 Tb was successfully isolated from large mass targets using cation exchange (AG 50W-X8, with 2-hydroxyisobutyric acid at 70 mM, pH 4.75) and extraction chromatography (LN Resin, 0.5 – 0.75 M HNO 3 ) methods. Here, this resulted in high apparent molar activities of [ 161 Tb]Tb-DOTA (113 ± 3 MBq/nmol), demonstrating high purity 161 Tb relevant for potential future preclinical applications.

161Tb↗
DOE OSTI2024

Assessing heterogeneity of patient and health system delay among TB in a population with internal migrants in China

Backgrounds The diagnostic delay of tuberculosis (TB) contributes to further transmission and impedes the implementation of the End TB Strategy. Therefore, we aimed to describe the characteristics of patient delay, health system delay, and total delay among TB patients in Shanghai, identify areas at high risk for delay, and explore the potential factors of long delay at individual and spatial levels. Method The study included TB patients among migrants and residents in Shanghai between January 2010 and December 2018. Patient and health system delays exceeding 14 days and total delays exceeding 28 days were defined as long delays. Time trends of long delays were evaluated by Joinpoint regression. Multivariable logistic regression analysis was employed to analyze influencing factors of long delays. Spatial analysis of delays was conducted using ArcGIS, and the hierarchical Bayesian spatial model was utilized to explore associated spatial factors. Results Overall, 61,050 TB patients were notified during the study period. Median patient, health system, and total delays were 12 days (IQR: 3–26), 9 days (IQR: 4–18), and 27 days (IQR: 15–43), respectively. Migrants, females, older adults, symptomatic visits to TB-designated facilities, and pathogen-positive were associated with longer patient delays, while pathogen-negative, active case findings and symptomatic visits to non-TB-designated facilities were associated with long health system delays (LHD). Spatial analysis revealed Chongming Island was a hotspot for patient delay, while western areas of Shanghai, with a high proportion of internal migrants and industrial parks, were at high risk for LHD. The application of rapid molecular diagnostic methods was associated with reduced health system delays. Conclusion Despite a relatively shorter diagnostic delay of TB than in the other regions in China, there was vital social-demographic and spatial heterogeneity in the occurrence of long delays in Shanghai. While the active case finding and rapid molecular diagnosis reduced the delay, novel targeted interventions are still required to address the challenges of TB diagnosis among both migrants and residents in this urban setting.

Sun, Ruoyao↗
DOE OSTI2020

Materials Data on Tb(GaFe)6 by Materials Project

TbFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded to twelve Fe and eight Ga atoms to form distorted TbGa8Fe12 hexagonal bipyramids that share corners with eight equivalent TbGa8Fe12 hexagonal bipyramids, faces with twenty-four FeTb2Ga6Fe4 cuboctahedra, and faces with two equivalent TbGa8Fe12 hexagonal bipyramids. There are four shorter (3.25 Å) and eight longer (3.29 Å) Tb–Fe bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.83–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Ga atoms to form FeTb2Ga6Fe4 cuboctahedra that share corners with fourteen FeTb2Ga6Fe4 cuboctahedra, edges with seven FeTb2Ga6Fe4 cuboctahedra, faces with nine FeTb2Ga6Fe4 cuboctahedra, and faces with four equivalent TbGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.58–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Ga atoms to form distorted FeTb2Ga6Fe4 cuboctahedra that share corners with fourteen FeTb2Ga6Fe4 cuboctahedra, edges with six FeTb2Ga6Fe4 cuboctahedra, faces with ten FeTb2Ga6Fe4 cuboctahedra, and faces with four equivalent TbGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are two shorter (2.53 Å) and four longer (2.60 Å) Fe–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb, six Fe, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.69 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to one Tb, six Fe, and one Ga atom. The Ga–Ga bond length is 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(SiNi5)2 by Materials Project

TbNi10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eighteen Ni and two equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.80–3.13 Å. Both Tb–Si bond lengths are 2.88 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.40–2.79 Å. Both Ni–Si bond lengths are 2.36 Å. In the second Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are four shorter (2.34 Å) and two longer (2.59 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.57 Å. In the third Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form a mixture of corner, edge, and face-sharing NiTb2Si2Ni8 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.53 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.47 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to one Tb and nine Ni atoms. The Ni–Ni bond length is 2.44 Å. Si is bonded in a 10-coordinate geometry to one Tb, eight Ni, and one Si atom. The Si–Si bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(GePt)2 by Materials Project

Tb(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.24–3.40 Å. There are a spread of Tb–Ge bond distances ranging from 3.21–3.36 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.51 Å. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(GeIr)2 by Materials Project

Tb(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.20 Å) and four longer (3.36 Å) Tb–Ir bond lengths. There are four shorter (3.24 Å) and four longer (3.26 Å) Tb–Ge bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.50 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Fe5Si)2 by Materials Project

TbFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of Tb–Fe bond distances ranging from 2.94–3.18 Å. All Tb–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.33–2.91 Å. Both Fe–Si bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one Tb, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.66 Å. Both Fe–Si bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.43 Å. Both Fe–Si bond lengths are 2.63 Å. In the fourth Fe site, Fe is bonded to two equivalent Tb, eight Fe, and two equivalent Si atoms to form distorted FeTb2Fe8Si2 cuboctahedra that share corners with four equivalent SiTb2Fe10 cuboctahedra, corners with ten equivalent FeTb2Fe8Si2 cuboctahedra, edges with two equivalent SiTb2Fe10 cuboctahedra, edges with four equivalent FeTb2Fe8Si2 cuboctahedra, faces with four equivalent SiTb2Fe10 cuboctahedra, and faces with six equivalent FeTb2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.37 Å. Both Fe–Si bond lengths are 2.39 Å. Si is bonded to two equivalent Tb and ten Fe atoms to form distorted SiTb2Fe10 cuboctahedra that share corners with six equivalent SiTb2Fe10 cuboctahedra, corners with eight equivalent FeTb2Fe8Si2 cuboctahedra, edges with three equivalent SiTb2Fe10 cuboctahedra, edges with four equivalent FeTb2Fe8Si2 cuboctahedra, a faceface with one SiTb2Fe10 cuboctahedra, and faces with eight equivalent FeTb2Fe8Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(InCu)6 by Materials Project

TbCu6In6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to twelve Cu and eight In atoms. There are four shorter (3.50 Å) and eight longer (3.53 Å) Tb–Cu bond lengths. There are a spread of Tb–In bond distances ranging from 3.08–3.26 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Tb, four Cu, and six In atoms to form a mixture of distorted face, edge, and corner-sharing CuTb2In6Cu4 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.78 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.74–2.81 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.73–2.94 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to one Tb, six Cu, and one In atom. The In–In bond length is 2.98 Å. In the second In site, In is bonded in a 10-coordinate geometry to one Tb and six Cu atoms. In the third In site, In is bonded in a 12-coordinate geometry to two equivalent Tb and six Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(AlFe)6 by Materials Project

TbFe6Al6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are four shorter (3.23 Å) and eight longer (3.28 Å) Tb–Fe bond lengths. There are a spread of Tb–Al bond distances ranging from 2.87–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeTb2Al6Fe4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Fe–Fe bond lengths. There are two shorter (2.52 Å) and four longer (2.60 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing FeTb2Al6Fe4 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.58–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, six Fe, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.82 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 8-coordinate geometry to one Tb and six Fe atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, six Fe, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Trap‐Engineering the Persistent Luminescence of Ca 3 Ga 4 O 9 :Tb 3+ via Al 3+ Substitution for Optical Data Storage

Abstract Optically stimulated luminescence (OSL) materials hold great potential for optical data storage (ODS) and anticounterfeiting applications. Nevertheless, the scarcity of suitable luminescent materials with deep‐level traps remains a significant obstacle. Herein, a host substation strategy have been employed to tune the persistent luminescence (PersL) and OSL properties of Ca 3 Ga 4 O 9 :Tb 3+ by Al 3+ substitution through trap engineering and demonstrated their potential. Specifically, the photoluminescence of the Ca 2.985 (Ga 1‐y% Al y% ) 4 O 9 :0.5%Tb 3+ of Tb 3+ is first investigated due to its different occupancies of Ca 2+ . The influence of host substitution on the crystal structure, trap depth, trap density, PersL, and OSL properties have further investigated. A series of strong PersL and OSL peaks from the Ca 2.985 (Ga 1‐y% Al y% ) 4 O 9 :0.5%Tb 3+ with bluish‐green emissions have been observed. The Ca 2.985 (Ga 1‐y% Al y% ) 4 O 9 :0.5%Tb 3+ have shown controllable photon release upon thermal and optical stimuli, enhancing their performance for ODS. Thermally stimulated luminescence suggests that vacancy and defect concentrations inside the Ca 3‐x% (Ga 1‐y% Al y% ) 4 O 9 :x%Tb 3+ can be manipulated by Tb 3+ doping and Al 3+ substitution, which ultimately leads to the formation of deep traps and a broad distribution of traps with increased deep trap concentration. The work demonstrates that trap engineering through Al 3 ⁺ substitution is an effective method for tuning PersL and OSL properties of Ca 2.985 (Ga 1‐y% Al y% ) 4 O 9 :0.5%Tb 3+ for ODS.

Abeywickrama, Thulitha M. [Department of Chemistry↗
DOE OSTI2020

Development of interatomic potential for Al–Tb alloys using a deep neural network learning method

An interatomic potential for the Al–Tb alloy around the composition of Al 90 Tb 10 is developed using the deep neural network (DNN) learning method. The atomic configurations and the corresponding total potential energies and forces on each atom obtained from ab initio molecular dynamics (AIMD) simulations are collected to train a DNN model to construct the interatomic potential for the Al–Tb alloy. Here we show that the obtained DNN model can well reproduce the energies and forces calculated by AIMD simulations. Molecular dynamics (MD) simulations using the DNN interatomic potential also accurately describe the structural properties of the Al 90 Tb 10 liquid, such as partial pair correlation functions (PPCFs) and bond angle distributions, in comparison with the results from AIMD simulations. Furthermore, the developed DNN interatomic potential predicts the formation energies of the crystalline phases of the Al–Tb system with an accuracy comparable to ab initio calculations. The structure factors of the Al 90 Tb 10 metallic liquid and glass obtained by MD simulations using the developed DNN interatomic potential are also in good agreement with the experimental X-ray diffraction data. The development of short-range order (SRO) in the Al 90 Tb 10 liquid and the undercooled liquid is also analyzed and three dominant SROs, i.e., Al-centered distorted icosahedron (DISICO) and Tb-centered ‘3661’ and ‘15551’ clusters, respectively, are identified.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(SiNi5)2 by Materials Project

TbNi10Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Ni and four equivalent Si atoms. There are a spread of Tb–Ni bond distances ranging from 2.89–3.07 Å. All Tb–Si bond lengths are 3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form NiTb2Si2Ni8 cuboctahedra that share corners with six equivalent SiTb2Ni10 cuboctahedra, corners with twelve NiTb2Si2Ni8 cuboctahedra, edges with four equivalent NiTb2Si2Ni8 cuboctahedra, edges with four equivalent SiTb2Ni10 cuboctahedra, faces with two equivalent SiTb2Ni10 cuboctahedra, and faces with twelve NiTb2Si2Ni8 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.34 Å. In the second Ni site, Ni is bonded to two equivalent Tb, eight Ni, and two equivalent Si atoms to form distorted NiTb2Si2Ni8 cuboctahedra that share corners with four equivalent SiTb2Ni10 cuboctahedra, corners with fourteen NiTb2Si2Ni8 cuboctahedra, edges with two equivalent SiTb2Ni10 cuboctahedra, edges with five NiTb2Si2Ni8 cuboctahedra, faces with four equivalent SiTb2Ni10 cuboctahedra, and faces with eleven NiTb2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.52–2.60 Å. Both Ni–Si bond lengths are 2.31 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to one Tb, eleven Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.98 Å. Both Ni–Si bond lengths are 2.53 Å. Si is bonded to two equivalent Tb and ten Ni atoms to form distorted SiTb2Ni10 cuboctahedra that share corners with four equivalent SiTb2Ni10 cuboctahedra, corners with fourteen NiTb2Si2Ni8 cuboctahedra, edges with eight NiTb2Si2Ni8 cuboctahedra, faces with four equivalent SiTb2Ni10 cuboctahedra, and faces with ten NiTb2Si2Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Al2Cu)4 by Materials Project

Tb(CuAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Cu and twelve Al atoms. All Tb–Cu bond lengths are 3.38 Å. There are four shorter (3.07 Å) and eight longer (3.22 Å) Tb–Al bond lengths. Cu is bonded to two equivalent Tb, two equivalent Cu, and eight Al atoms to form a mixture of distorted edge, corner, and face-sharing CuTb2Al8Cu2 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å. There are four shorter (2.57 Å) and four longer (2.70 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.83 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six Al atoms. Both Al–Al bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(SiIr)2 by Materials Project

TbIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.15 Å) and four longer (3.26 Å) Tb–Ir bond lengths. There are four shorter (3.17 Å) and four longer (3.19 Å) Tb–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Tb and four equivalent Si atoms to form distorted IrTb4Si4 tetrahedra that share corners with twelve equivalent SiTb4Ir4 tetrahedra, edges with two equivalent SiTb4Ir4 tetrahedra, edges with four equivalent IrTb4Si4 tetrahedra, and faces with four equivalent IrTb4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Tb and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Tb and four equivalent Ir atoms to form distorted SiTb4Ir4 tetrahedra that share corners with twelve equivalent IrTb4Si4 tetrahedra, edges with two equivalent IrTb4Si4 tetrahedra, edges with four equivalent SiTb4Ir4 tetrahedra, and faces with four equivalent SiTb4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Tb and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(AlAu)2 by Materials Project

TbAu2Al2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight Au and eight Al atoms. There are four shorter (3.33 Å) and four longer (3.40 Å) Tb–Au bond lengths. There are four shorter (3.32 Å) and four longer (3.43 Å) Tb–Al bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Tb and four equivalent Al atoms to form distorted AuTb4Al4 tetrahedra that share corners with twelve equivalent AlTb4Au4 tetrahedra, edges with two equivalent AlTb4Au4 tetrahedra, edges with four equivalent AuTb4Al4 tetrahedra, and faces with four equivalent AuTb4Al4 tetrahedra. All Au–Al bond lengths are 2.58 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Tb and five Al atoms. There are one shorter (2.49 Å) and four longer (2.59 Å) Au–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Tb and four equivalent Au atoms to form AlTb4Au4 tetrahedra that share corners with twelve equivalent AuTb4Al4 tetrahedra, edges with two equivalent AuTb4Al4 tetrahedra, edges with four equivalent AlTb4Au4 tetrahedra, and faces with four equivalent AlTb4Au4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Tb and five Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(GaCo2)4 by Materials Project

Tb(Co2Ga)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to sixteen Co and four equivalent Ga atoms. There are eight shorter (3.11 Å) and eight longer (3.21 Å) Tb–Co bond lengths. All Tb–Ga bond lengths are 2.88 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two equivalent Tb, six Co, and four equivalent Ga atoms. There are four shorter (2.44 Å) and two longer (2.66 Å) Co–Co bond lengths. There are two shorter (2.65 Å) and two longer (2.66 Å) Co–Ga bond lengths. In the second Co site, Co is bonded to two equivalent Tb, six Co, and four equivalent Ga atoms to form a mixture of edge, face, and corner-sharing CoTb2Ga4Co6 cuboctahedra. Both Co–Co bond lengths are 2.47 Å. All Co–Ga bond lengths are 2.55 Å. Ga is bonded in a 10-coordinate geometry to one Tb, eight Co, and one Ga atom. The Ga–Ga bond length is 2.62 Å.

36 MATERIALS SCIENCE↗