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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Signature splitting of the g 7 / 2 [ 404 ] 7 / 2 + bands in Ba 131 and Ce 133

Excited states in Ba 131 and Ce 133 were studied using in-beam γ -ray spectroscopy through the Sn 122 ( C 13 , 4 n ) Ba 131 and Te 125 ( C 12 , 4 n ) Ce 133 reactions, respectively. A strongly coupled band, associated with the ν g 7 / 2 [ 404 ] 7 / 2 + configuration, was identified in Ba 131 and Ce 133 . It is the first time to observe the ν g 7 / 2 [ 404 ] 7 / 2 + bands in the N = 75 isotones. The signature partners exhibit considerable energy splitting in comparison with those in the π g 7 / 2 [ 404 ] 7 / 2 + bands in the odd- A Ta and Re isotopes. Here, extensive cranked shell model and quasiparticle-plus-triaxial-rotor model calculations reveal the origin of the signature splitting, which depends not only on the triaxiality, but also on the configuration mixing with nearby low- j orbitals.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Post-growth annealing effects on charge and spin excitations in ND 2-x Ce x CuO 4

We report a Cu K- and L 3 -edge resonant inelastic x-ray scattering study of charge and spin excitations of bulk Nd 2-x Ce x CuO 4 , with focus on post-growth annealing effects. For the parent compound Nd 2 CuO 4 (x = 0), a clear charge-transfer gap is observed in the as-grown state, whereas the charge excitation spectra indicate that electrons are doped in the annealed state. This is consistent with the observation that annealed thin-film and polycrystalline samples of RE 2 CuO 4 (RE = rare earth) can become metallic and superconducting at sufficiently high electron concentrations without Ce doping. For x = 0.16, a Ce concentration for which it is known that oxygen reduction destroys long-range antiferromagnetic order and induces superconductivity, we find that the high-energy spin excitations of non-superconducting as-grown and superconducting annealed crystals are nearly identical. This finding is in stark contrast to the significant changes in the low-energy spin excitations previously observed via neutron scattering

36 MATERIALS SCIENCE↗
DOE OSTI2025

Machine learning accelerated prediction of Ce-based ternary compounds involving antagonistic pairs

The discovery of novel quantum materials within ternary phase spaces containing antagonistic pairs such as Fe with Bi, Pb, In, and Ag, presents significant challenges yet holds great potential. In this work, we investigate the stabilization of these immiscible pairs through the integration of Cerium (Ce), an abundant rare-earth and cost-effective element. By employing a machine learning (ML)-guided framework, particularly crystal graph convolutional neural networks (CGCNN), combined with first-principles calculations, we efficiently explore the composition/structure space and predict 9 stable and 37 metastable Ce-Fe-X (X=Bi, Pb, In, and Ag) ternary compounds. Our findings include the identification of multiple new stable and metastable phases, which are evaluated for their structural and energetic properties. These discoveries not only contribute to the advancement of quantum materials but also offer viable alternatives to critical rare earth elements, underscoring the importance of Ce-based intermetallic compounds in technological applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

XY-like incommensurate magnetic order in Ce 2 ⁢SnS 5

We report the synthesis of single crystals of Ce 2 ⁢SnS 5 through a two-stage chemical vapor transport method. The Ce 2 ⁢SnS 5 system is a member of the orthorhombic Pbam (No. 55) space group and realizes a distorted trigonal tricapped prism (TTP) crystal field around each cerium site. We characterized the sample through orientation-dependent magnetization and heat capacity measurements to probe the magnetic anisotropy in the system characteristic of XY-like anisotropic Heisenberg model behavior. Ce 2 ⁢SnS 5 furthermore enters a zero-field ordered phase under 𝑇 𝑁 =2.4 K; powder neutron diffraction measurements reveal incommensurate magnetic order near 𝑇 𝑁 . Furthermore, the system then locks into a commensurate, two-𝑞 magnetic structure below approximately 1.2 K. This commensurate structure belongs to the Shubnikov group 𝑃⁢𝑏′⁢𝑎′⁢𝑚′ ⁡(MSG 55.359) and realizes the propagation vectors $\overrightarrow{𝑞}$ = (1/3, 0, 0) and $\overrightarrow{𝑞}$ = (0, 0, 0).

Antiferromagnetism↗
DOE OSTI2022

Heavy-Duty Vehicle Activity Updates for MOVES Using NREL Fleet DNA and CE-CERT Data

The U.S. Environmental Protection Agency's (EPA's) Motor Vehicle Emission Simulator (MOVES) is a publicly available tool used by researchers and policymakers to help understand motor vehicle emission sources at a national, county, and project level. Estimates of heavy-duty activity in the most recent version of the model at the time this work was conducted, MOVES2014, was identified as an area in need of improvement. The start activity in MOVES2014 is based on a limited and dated data set. In addition, MOVES2014 relies on drive cycles that represent on-network activity but do not account for idling activity that occurs on off-network roads, such as at a distribution center, while the truck is queuing or during loading and unloading. As a result, MOVES2014 may currently underestimate the number of starts and idle and soak time for heavy-duty trucks in real-world operation. The National Renewable Energy Laboratory (NREL) has previously leveraged its expansive Fleet DNA database of heavy-duty vehicles to idle and start activity for six of the nine heavy-duty vehicle source types of classes in the MOVES model. The data available in Fleet DNA from 416 conventional, diesel-powered vehicles provided activity estimates from more than 120,000 hours of operation throughout 14,682 vehicle days between October 2006 and January 2016. NREL calculated start fraction, starts per day, soak fraction, and idle fraction by hour of the day for each vehicle type, state, and vocation, and provided results in .CSV files that can be translated to MOVES table inputs. The idle and start activity from this initial analysis of Fleet DNA data was used to develop default idle and start data for heavy-duty vehicles in MOVES3. Satisfied with the results from the Fleet DNA data used for MOVES3, the EPA asked NREL to extend this start/soak/idle analysis using additional data from a larger number of vehicles for a potential future update to the MOVES model. Such a data set was achieved from a project led by the University of California at Riverside, College of Engineering, Center for Environmental Research & Technology (CE-CERT) and funded by California Air Resources Board. Specifically, this data set consists of 90 heavy-duty vehicles operated mainly in California, which can be separated into five of the nine heavy-duty vehicle classes in the MOVES model. In addition, the heavy-duty activity database collected by CE-CERT provided activity estimates from more than 44,000 hours of operation throughout 4,724 vehicle days between November 2014 and September 2016. This report details the analysis of the heavy-duty activity database collected from the University of California at Riverside by providing graphical analysis and context for the start, soak, and idle distributions. The comparison of the related results from both the Fleet DNA and CE-CERT data sets are documented as well.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Thermodynamics and Magnetism of SmFe 12 Compound Doped with Zr, Ce, Co and Ni: An Ab Initio Study

Alloys that are Ni-doped, such as the (Sm 1—y Zr y )(Fe 1—x Co x ) 12 and (Ce 0.5 Sm 0.5 )Fe 10 Co 2 systems, are studied because of their magnetic properties. The (Sm 1—y Zr y )(Fe 1—x Co x ) 11—z Ti z and (Ce. 1—x Sm x )Fe 9 Co 2 Ti alloys are considered contenders for vastly effective permanent magnets because of their anisotropy field and Curie temperature. Ti can act as a stabilizer for the SmFe 12 compound but substantially suppresses saturation magnetization. To maintain the saturation magnetization in the scope of 1.3–1.5 T, we propose substituting a particular quantity of Fe and Co in the (Sm 1—y Zr y )(Fe 1—x Co x ) 12 and (Ce 0.5 Sm 0.5 )Fe 10 Co 2 alloys with Ni. By performing ab initio calculations, we show that Ni incorporation results in increased thermodynamic stability and, in contrast to Ti, has a parallel spin moment aligned to the moment of the SmFe 12 compound and improves its saturation magnetization without affecting the anisotropy field or Curie temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Development of CD46 targeted alpha theranostics in prostate cancer using 134 Ce/ 225 Ac-Macropa-PEG 4 -YS5

Rationale: 225 Ac, a long-lived α-emitter with a half-life of 9.92 days, has garnered significant attention as a therapeutic radionuclide when coupled with monoclonal antibodies and other targeting vectors. Nevertheless, its clinical utility has been hampered by potential off-target toxicity, a lack of optimized chelators for 225 Ac, and limitations in radiolabeling methods. In a prior study evaluating the effectiveness of CD46-targeted radioimmunotherapy, we found great therapeutic efficacy but also significant toxicity at higher doses. To address these challenges, we have developed a radioimmunoconjugate called 225 Ac-Macropa-PEG 4 -YS5, incorporating a stable PEGylated linker to maximize tumoral uptake and increase tumor-to-background ratios. Our research demonstrates that this conjugate exhibits greater anti-tumor efficacy while minimizing toxicity in prostate cancer 22Rv1 tumors. Methods: We synthesized Macropa.NCS and Macropa-PEG 4/8 -TFP esters and prepared Macropa-PEG 0/4/8 -YS5 (with nearly ~1:1 ratio of macropa chelator to antibody YS5) as well as DOTA-YS5 conjugates. These conjugates were then radiolabeled with 225 Ac in a 2 M NH 4 OAc solution at 30 °C, followed by purification using YM30K centrifugal purification. Subsequently, we conducted biodistribution studies and evaluated antitumor activity in nude mice (nu/nu) bearing prostate 22Rv1 xenografts in both single-dose and fractionated dosing studies. Micro-PET imaging studies were performed with 134 Ce-Macropa-PEG 0/4/8 -YS5 in 22Rv1 xenografts for 7 days. Toxicity studies were also performed in healthy athymic nude mice. Results: As expected, we achieved a >95% radiochemical yield when labeling Macropa-PEG 0/4/8 -YS5 with 225 Ac, regardless of the chelator ratios (ranging from 1 to 7.76 per YS5 antibody). The isolated yield exceeded 60% after purification. Such high conversions were not observed with the DOTA-YS5 conjugate, even at a higher ratio of 8.5 chelators per antibody (RCY of 83%, an isolated yield of 40%). Biodistribution analysis at 7 days post-injection revealed higher tumor uptake for the 225 Ac-Macropa-PEG 4 -YS5 (82.82 ± 38.27 %ID/g) compared to other conjugates, namely 225 Ac-Macropa-PEG 0/8 -YS5 (38.2 ± 14.4/36.39 ± 12.4 %ID/g) and 225 Ac-DOTA-YS5 (29.35 ± 7.76 %ID/g). The PET Imaging of 134 Ce-Macropa-PEG 0/4/8 -YS5 conjugates resulted in a high tumor uptake, and tumor to background ratios. In terms of antitumor activity, 225 Ac-Macropa-PEG 4 -YS5 exhibited a substantial response, leading to prolonged survival compared to 225 Ac-DOTA-YS5, particularly when administered at 4.625 kBq doses, in single or fractionated dose regimens. Chronic toxicity studies observed mild to moderate renal toxicity at 4.625 and 9.25 kBq doses. Conclusions: Our study highlights the promise of 225 Ac-Macropa-PEG 4 -YS5 for targeted alpha particle therapy. The 225 Ac-Macropa-PEG 4 -YS5 conjugate demonstrates improved biodistribution, reduced off-target binding, and enhanced therapeutic efficacy, particularly at lower doses, compared to 225 Ac-DOTA-YS5. Incorporating theranostic 134 Ce PET imaging further enhances the versatility of macropa-PEG conjugates, offering a more effective and safer approach to cancer treatment. Overall, this methodology has a high potential for broader clinical applications.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Snowmass 2021 Scintillating Bubble Chambers: Liquid-noble Bubble Chambers for Dark Matter and CE$\nu$NS Detection

The Scintillating Bubble Chamber (SBC) Collaboration is developing liquid-noble bubble chambers for the quasi-background-free detection of low-mass (GeV-scale) dark matter and coherent scattering (CE$\nu$NS) of low-energy (MeV-scale) neutrinos. The first physics-scale demonstrator of this technique, a 10-kg liquid argon bubble chamber dubbed SBC-LAr10, is now being commissioned at Fermilab. This device will calibrate the background discrimination power and sensitivity of superheated argon to nuclear recoils at energies down to 100 eV. A second functionally-identical detector with a focus on radiopure construction is being built for SBC's first dark matter search at SNOLAB. The projected spin-independent sensitivity of this search is approximately $10^{-43}$ cm$^2$ at 1 GeV$/c^2$ dark matter particle mass. The scalability and background discrimination power of the liquid-noble bubble chamber make this technique a compelling candidate for future dark matter searches to the solar neutrino fog at 1 GeV$/c^2$ particle mass (requiring a $\sim$ton-year exposure with non-neutrino backgrounds sub-dominant to the solar CE$\nu$NS signal) and for high-statistics CE$\nu$NS studies at nuclear reactors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Materials Data on Ce(Ni2B)6 by Materials Project

Ce(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ce–B bond distances ranging from 3.02–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.01–2.10 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.10 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.21 Å) Ni–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SeO4)2 by Materials Project

Ce(SeO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.47 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SO4)2 by Materials Project

Ce(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.47 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ce4+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SmS2)2 by Materials Project

Ce(SmS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm+2.50+ is bonded to eight equivalent S2- atoms to form distorted SmS8 hexagonal bipyramids that share corners with four equivalent SmS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent SmS8 hexagonal bipyramids, faces with four equivalent SmS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.86–3.06 Å. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent SmS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent SmS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Ce–S bond lengths. S2- is bonded to four equivalent Sm+2.50+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCe2Sm4 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(NdS2)2 by Materials Project

Ce(NdS2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Nd+2.50+ is bonded to eight equivalent S2- atoms to form distorted NdS8 hexagonal bipyramids that share corners with four equivalent NdS8 hexagonal bipyramids, corners with four equivalent CeS8 hexagonal bipyramids, edges with four equivalent NdS8 hexagonal bipyramids, faces with four equivalent NdS8 hexagonal bipyramids, and faces with four equivalent CeS8 hexagonal bipyramids. There are a spread of Nd–S bond distances ranging from 2.89–3.07 Å. Ce3+ is bonded to eight equivalent S2- atoms to form distorted CeS8 hexagonal bipyramids that share corners with eight equivalent NdS8 hexagonal bipyramids, edges with four equivalent CeS8 hexagonal bipyramids, and faces with eight equivalent NdS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.05 Å) Ce–S bond lengths. S2- is bonded to four equivalent Nd+2.50+ and two equivalent Ce3+ atoms to form a mixture of distorted edge, face, and corner-sharing SCe2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(IO3)3 by Materials Project

Ce(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.77 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and one I5+ atom. The O–I bond length is 1.88 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.84 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.86 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SeO3)2 by Materials Project

Ce(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.59 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(CoAs)2 by Materials Project

Ce(CoAs)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ce–As bond lengths are 3.16 Å. Co+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing CoAs4 tetrahedra. All Co–As bond lengths are 2.34 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Co+1.50+, and one As3- atom. The As–As bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(PPt2)2 by Materials Project

Ce(Pt2P)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.10–3.25 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 3-coordinate geometry to four equivalent Ce4+ and three P2+ atoms. There are a spread of Pt–P bond distances ranging from 2.34–2.45 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to one Ce4+ and three equivalent P2+ atoms. There are two shorter (2.35 Å) and one longer (2.69 Å) Pt–P bond lengths. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Ce4+ and three P2+ atoms. There are two shorter (2.41 Å) and one longer (2.81 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and two P2+ atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Pt–P bond lengths. There are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P2+ site, P2+ is bonded in a 6-coordinate geometry to six Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(HO)3 by Materials Project

Ce(OH)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are six shorter (2.53 Å) and three longer (2.61 Å) Ce–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to three equivalent Ce3+ and one H1+ atom.

36 MATERIALS SCIENCE↗