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At least 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pu3Sc by Materials Project

Pu3Sc is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Sc atoms to form PuPu8Sc4 cuboctahedra that share corners with twelve equivalent PuPu8Sc4 cuboctahedra, edges with eight equivalent ScPu12 cuboctahedra, edges with sixteen PuPu8Sc4 cuboctahedra, faces with four equivalent ScPu12 cuboctahedra, and faces with fourteen PuPu8Sc4 cuboctahedra. There are four shorter (3.17 Å) and four longer (3.24 Å) Pu–Pu bond lengths. All Pu–Sc bond lengths are 3.17 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Sc atoms to form PuPu8Sc4 cuboctahedra that share corners with four equivalent PuPu8Sc4 cuboctahedra, corners with eight equivalent ScPu12 cuboctahedra, edges with twenty-four PuPu8Sc4 cuboctahedra, faces with six equivalent ScPu12 cuboctahedra, and faces with twelve PuPu8Sc4 cuboctahedra. All Pu–Sc bond lengths are 3.24 Å. Sc is bonded to twelve Pu atoms to form ScPu12 cuboctahedra that share corners with four equivalent ScPu12 cuboctahedra, corners with eight equivalent PuPu8Sc4 cuboctahedra, edges with eight equivalent ScPu12 cuboctahedra, edges with sixteen equivalent PuPu8Sc4 cuboctahedra, faces with four equivalent ScPu12 cuboctahedra, and faces with fourteen PuPu8Sc4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3S2 by Materials Project

Pu3S2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to five S atoms to form a mixture of edge, face, and corner-sharing PuS5 square pyramids. There are a spread of Pu–S bond distances ranging from 2.83–2.89 Å. In the second Pu site, Pu is bonded to five S atoms to form a mixture of distorted edge, face, and corner-sharing PuS5 trigonal bipyramids. There are a spread of Pu–S bond distances ranging from 2.83–3.00 Å. In the third Pu site, Pu is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Pu–S bond distances ranging from 2.83–2.94 Å. There are two inequivalent S sites. In the first S site, S is bonded to seven Pu atoms to form distorted edge-sharing SPu7 pentagonal bipyramids. In the second S site, S is bonded in a 7-coordinate geometry to seven Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Ta by Materials Project

Pu3Ta is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Ta atoms to form PuPu8Ta4 cuboctahedra that share corners with twelve equivalent PuPu8Ta4 cuboctahedra, edges with eight equivalent TaPu12 cuboctahedra, edges with sixteen PuPu8Ta4 cuboctahedra, faces with four equivalent TaPu12 cuboctahedra, and faces with fourteen PuPu8Ta4 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.20 Å) Pu–Pu bond lengths. All Pu–Ta bond lengths are 3.14 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Ta atoms to form PuPu8Ta4 cuboctahedra that share corners with four equivalent PuPu8Ta4 cuboctahedra, corners with eight equivalent TaPu12 cuboctahedra, edges with twenty-four PuPu8Ta4 cuboctahedra, faces with six equivalent TaPu12 cuboctahedra, and faces with twelve PuPu8Ta4 cuboctahedra. All Pu–Ta bond lengths are 3.20 Å. Ta is bonded to twelve Pu atoms to form TaPu12 cuboctahedra that share corners with four equivalent TaPu12 cuboctahedra, corners with eight equivalent PuPu8Ta4 cuboctahedra, edges with eight equivalent TaPu12 cuboctahedra, edges with sixteen equivalent PuPu8Ta4 cuboctahedra, faces with four equivalent TaPu12 cuboctahedra, and faces with fourteen PuPu8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Th by Materials Project

Pu3Th is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with twelve equivalent PuPu8Th4 cuboctahedra, edges with eight equivalent ThPu12 cuboctahedra, edges with sixteen PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with fourteen PuPu8Th4 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.33 Å) Pu–Pu bond lengths. All Pu–Th bond lengths are 3.33 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with four equivalent PuPu8Th4 cuboctahedra, corners with eight equivalent ThPu12 cuboctahedra, edges with twenty-four PuPu8Th4 cuboctahedra, faces with six equivalent ThPu12 cuboctahedra, and faces with twelve PuPu8Th4 cuboctahedra. All Pu–Th bond lengths are 3.32 Å. Th is bonded to twelve Pu atoms to form ThPu12 cuboctahedra that share corners with four equivalent ThPu12 cuboctahedra, corners with eight equivalent PuPu8Th4 cuboctahedra, edges with eight equivalent ThPu12 cuboctahedra, edges with sixteen equivalent PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with fourteen PuPu8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Np by Materials Project

Pu3Np is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Np atoms to form PuPu8Np4 cuboctahedra that share corners with twelve equivalent PuPu8Np4 cuboctahedra, edges with eight equivalent NpPu12 cuboctahedra, edges with sixteen PuPu8Np4 cuboctahedra, faces with four equivalent NpPu12 cuboctahedra, and faces with fourteen PuPu8Np4 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.20 Å) Pu–Pu bond lengths. All Pu–Np bond lengths are 3.18 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Np atoms to form PuPu8Np4 cuboctahedra that share corners with four equivalent PuPu8Np4 cuboctahedra, corners with eight equivalent NpPu12 cuboctahedra, edges with twenty-four PuPu8Np4 cuboctahedra, faces with six equivalent NpPu12 cuboctahedra, and faces with twelve PuPu8Np4 cuboctahedra. All Pu–Np bond lengths are 3.20 Å. Np is bonded to twelve Pu atoms to form NpPu12 cuboctahedra that share corners with four equivalent NpPu12 cuboctahedra, corners with eight equivalent PuPu8Np4 cuboctahedra, edges with eight equivalent NpPu12 cuboctahedra, edges with sixteen equivalent PuPu8Np4 cuboctahedra, faces with four equivalent NpPu12 cuboctahedra, and faces with fourteen PuPu8Np4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmPu3 by Materials Project

Pu3Pm is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Pm atoms to form PuPm4Pu8 cuboctahedra that share corners with twelve equivalent PuPm4Pu8 cuboctahedra, edges with eight equivalent PmPu12 cuboctahedra, edges with sixteen PuPm4Pu8 cuboctahedra, faces with four equivalent PmPu12 cuboctahedra, and faces with fourteen PuPm4Pu8 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.46 Å) Pu–Pu bond lengths. All Pu–Pm bond lengths are 3.46 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Pm atoms to form PuPm4Pu8 cuboctahedra that share corners with four equivalent PuPm4Pu8 cuboctahedra, corners with eight equivalent PmPu12 cuboctahedra, edges with twenty-four PuPm4Pu8 cuboctahedra, faces with six equivalent PmPu12 cuboctahedra, and faces with twelve PuPm4Pu8 cuboctahedra. All Pu–Pm bond lengths are 3.42 Å. Pm is bonded to twelve Pu atoms to form PmPu12 cuboctahedra that share corners with four equivalent PmPu12 cuboctahedra, corners with eight equivalent PuPm4Pu8 cuboctahedra, edges with eight equivalent PmPu12 cuboctahedra, edges with sixteen equivalent PuPm4Pu8 cuboctahedra, faces with four equivalent PmPu12 cuboctahedra, and faces with fourteen PuPm4Pu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoPu3 by Materials Project

Pu3Ho is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Ho atoms to form PuHo4Pu8 cuboctahedra that share corners with four equivalent HoPu12 cuboctahedra, corners with fourteen equivalent PuHo4Pu8 cuboctahedra, edges with six equivalent HoPu12 cuboctahedra, edges with twelve PuHo4Pu8 cuboctahedra, faces with four equivalent HoPu12 cuboctahedra, and faces with sixteen PuHo4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.39–3.51 Å. There are two shorter (3.44 Å) and two longer (3.45 Å) Pu–Ho bond lengths. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Ho atoms to form PuHo4Pu8 cuboctahedra that share corners with four equivalent HoPu12 cuboctahedra, corners with fourteen PuHo4Pu8 cuboctahedra, edges with six equivalent HoPu12 cuboctahedra, edges with twelve equivalent PuHo4Pu8 cuboctahedra, faces with four equivalent HoPu12 cuboctahedra, and faces with sixteen PuHo4Pu8 cuboctahedra. There are two shorter (3.44 Å) and two longer (3.45 Å) Pu–Ho bond lengths. Ho is bonded to twelve Pu atoms to form HoPu12 cuboctahedra that share corners with six equivalent HoPu12 cuboctahedra, corners with twelve PuHo4Pu8 cuboctahedra, edges with eighteen PuHo4Pu8 cuboctahedra, faces with eight equivalent HoPu12 cuboctahedra, and faces with twelve PuHo4Pu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyPu3 by Materials Project

Pu3Dy is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Dy atoms to form PuDy4Pu8 cuboctahedra that share corners with twelve equivalent PuDy4Pu8 cuboctahedra, edges with eight equivalent DyPu12 cuboctahedra, edges with sixteen PuDy4Pu8 cuboctahedra, faces with four equivalent DyPu12 cuboctahedra, and faces with fourteen PuDy4Pu8 cuboctahedra. All Pu–Pu bond lengths are 3.42 Å. All Pu–Dy bond lengths are 3.42 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Dy atoms to form PuDy4Pu8 cuboctahedra that share corners with four equivalent PuDy4Pu8 cuboctahedra, corners with eight equivalent DyPu12 cuboctahedra, edges with twenty-four PuDy4Pu8 cuboctahedra, faces with six equivalent DyPu12 cuboctahedra, and faces with twelve PuDy4Pu8 cuboctahedra. All Pu–Dy bond lengths are 3.42 Å. Dy is bonded to twelve Pu atoms to form DyPu12 cuboctahedra that share corners with four equivalent DyPu12 cuboctahedra, corners with eight equivalent PuDy4Pu8 cuboctahedra, edges with eight equivalent DyPu12 cuboctahedra, edges with sixteen equivalent PuDy4Pu8 cuboctahedra, faces with four equivalent DyPu12 cuboctahedra, and faces with fourteen PuDy4Pu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbPu3 by Materials Project

Pu3Tb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to eight Pu and four equivalent Tb atoms to form PuTb4Pu8 cuboctahedra that share corners with four equivalent TbPu12 cuboctahedra, corners with fourteen PuTb4Pu8 cuboctahedra, edges with six equivalent TbPu12 cuboctahedra, edges with twelve PuTb4Pu8 cuboctahedra, faces with four equivalent TbPu12 cuboctahedra, and faces with sixteen PuTb4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.40–3.53 Å. There are two shorter (3.45 Å) and two longer (3.47 Å) Pu–Tb bond lengths. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Tb atoms to form PuTb4Pu8 cuboctahedra that share corners with four equivalent TbPu12 cuboctahedra, corners with fourteen PuTb4Pu8 cuboctahedra, edges with six equivalent TbPu12 cuboctahedra, edges with twelve equivalent PuTb4Pu8 cuboctahedra, faces with four equivalent TbPu12 cuboctahedra, and faces with sixteen PuTb4Pu8 cuboctahedra. There are two shorter (3.45 Å) and two longer (3.47 Å) Pu–Tb bond lengths. Tb is bonded to twelve Pu atoms to form TbPu12 cuboctahedra that share corners with six equivalent TbPu12 cuboctahedra, corners with twelve PuTb4Pu8 cuboctahedra, edges with eighteen PuTb4Pu8 cuboctahedra, faces with eight equivalent TbPu12 cuboctahedra, and faces with twelve PuTb4Pu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental and quantum mechanical characterization of an oxygen-bridged plutonium(IV) dimer

We report the synthesis and characterization of K 4 {[PuCl 2 (NO 3 ) 3 ] 2 (μ 2 -O)}·H 2 O, which contains the first known μ 2 -oxo bridge between two Pu IV metal centers. Adding to its uniqueness is the Pu-(μ 2 -O) bond length of 2.04 Å, which is the shortest of other analogous compounds. The Pu-(μ 2 -O)-Pu bridge is characterized by the mixing of s -, d -, and p -orbitals from Pu with the p -orbitals of O; the 5 f -orbitals do not participate in bonding. Natural bond orbital analysis indicates that Pu and O interact through one 3c-2e σ Pu-O-Pu and two 3c-2e π Pu-O-Pu bonding orbitals and that the electron density is highly polarized on the μ 2 -O. Bond topology properties analysis indicates that the Pu-(μ 2 -O) bond shares both ionic and covalent character. Quantum mechanical calculations also show that the dimer has multiconfigurational ground states, where the nonet, septet, quintet, triplet, and singlet are close in energy. This work demonstrates the interplay between experimental and computational efforts that is required to understand the chemical bonding of Pu compounds.

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

Impact of natural organic matter on plutonium vadose zone migration from an NH4Pu(V)O2CO3(s) source

Large amounts of plutonium produced at the Savannah River Site (SRS) in the latter half of the last century led to the release of plutonium to the subsurface. Low-level waste containing plutonium has also been disposed of in the SRS vadose zone. The mobility and risk posed by these plutonium sources is not well understood, in part, because of unknown interactions of the various mobile plutonium species with natural organic matter (NOM). This study investigated the influence of NOM on the behavior of plutonium(V) in the vadose zone through a combination of field lysimeter and laboratory studies. Well-defined solid sources of NH4PuVO2CO3(s) placed in 5-L lysimeters containing vadose zone soils NOM-amended or unamended were exposed to natural SRS meteorological conditions for three years. These lysimeters were removed from the field and analyzed using wet chemistry methods and X-ray absorption spectroscopy (XAS). Plutonium desorption from soils recovered from the lysimeters and laboratory batch sorption experiments using Pu-free soils both indicated that surface mediated reduction of Pu(V) to Pu(IV) was influencing Pu sorption behavior. For both lysimeters (amended and unamended with NOM), Pu migrated slowly through the lysimeter core, with > 95% of the Pu remaining within 2 cm of the source. However, without the NOM amendments, Pu was transported significantly farther than in the presence of NOM. Thus, the presence of NOM appeared to decrease the mobility. Working hypotheses to explain this behavior are that 1) formation of ternary surface-NOM-Pu complexes enhanced Pu sorption affinity causing less mobility and/or 2) formation of these ternary surface-NOM-Pu complexes prevented reoxidaiton of Pu(IV) to more mobile Pu(V) in the pore water.

plutonium, organic matter↗
DOE OSTI2022

Ab initio calculations for void swelling bias in α - and δ -plutonium

Void swelling can develop in materials under persistent irradiation when nonequilibrium vacancy and self-interstitial populations migrate under sufficiently asymmetric interaction biases. In conventional metals, the propensity is determined to the first approximation by comparing point-defect relaxation strains. We thus present DFT-based calculations of structures and formation energies and volumes of point defects in the α and the δ phases of plutonium. Here we discuss the pros and cons of various levels of electronic structure theory: spin polarization, spin-orbit coupling, and orbital polarization. Our results show that lattice defects in δ-Pu, in contrast to most fcc metals, have surprisingly small formation volumes. Equally unexpected are the large defect formation volumes found in the low-symmetry α-Pu phase. Both these unusual properties can be satisfactorily explained from defect-induced spin/orbital moment formation and destruction in the Pu phases. Surprisingly, the point defects in α-Pu are found to induce far larger transformation of the local electronic structure than in δ-Pu. When we use the calculated defect properties to estimate the classic void swelling bias in each of the phases, we find it to be unusually small in δ-Pu but likely much larger in α-Pu. Hence, swelling rates and mechanisms can diverge dramatically between the different phases of Pu. Especially in the transient regime before the formation of large defect clusters, the swelling rate of α-Pu can reliably be expected to be much larger than δ-Pu. However, accurate forecasts over longer times will require the conventional void-swelling theory to be modified to handle the complexities presented by the different Pu phases. As a case in point, we show the possible anomalous temperature dependence of vacancy properties in δ-Pu, caused by entropic contributions from defect-induced spin-lattice fluctuations. Such complications may affect defect-defect interactions and thus alter the void swelling bias.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Adhesion Capabilities of Permanent Foaming Fixatives

DOE-EM have identified an operational requirement for a fixative that can immobilize and/or encapsulate residual contamination in 3D void volumes (pipes, gloveboxes, waste containers, etc.) during D and D activities. Failure to safely and effectively immobilize residual contamination can: Put workers at risk; Contaminate the public and environment; Drive up costs. Commercial-off-the-shelf (COTS) polyurethane (PU) foams is one possible solution and is currently being investigated by Savannah River National Lab (SRNL). Adhesion testing will dictate how well PU foams will adhere and immobilize residual contamination onto a substrate. Results can provide a performance criteria for Section 5 of ASTM E3191: Standard Specification for Permanent Foaming Fixatives Used to Mitigate Spread of Radioactive Contamination. Initial mechanical testing showed intumescent rigid PU foams were best in class (tensile, compression, TGA/DSC) Application of intumescent rigid PU foam in pipe scenario with 'contamination' showed excellent adhesion capabilities as long as foam had contact with pipe. The foam, however, was not able to penetrate 'contamination' but created pockets where the contamination interacted with the substrate. Pretreatment options of pipe were considered to produce better immobilization capabilities. Pretreatment options included COTS products like baking spray, rubber cement, and soap. Foam was still able to immobilize on a global sense, but not a local sense. Essentially acted as a mechanical plug. A tensile tester (MTS Criterion Series 43) was utilized to evaluate the tensile adhesion strength of 6 COTS PU foams. ASTM D1623: Tensile and Tensile Adhesion Properties of Rigid Cellular Plastics. Procedures: PU foams were cured between two smooth 2'' x 2'' 304 stainless steel coupons with hinges glued on plates for gripping support. Parameters Used: Pull rate of 0.1 in/min. Calculations: Tensile adhesion strength, elongation, and ImageJ analysis of how PU foam is left on substrate. Outcome: The PU foam with the best adhesion capabilities would be downselected for further evaluation to be used as a permanent foaming fixative. The rigid PU foams had the best adhesion capabilities with the R1 foam having a max load of 236 N. One of the I-R2 samples reached almost 450 N and another sample reached 2500 N before slipping. The other intumescent foam, I-F4, had the most coverage on the stainless steel coupon's surface from the ImageJ results (61.43% surface coverage). The intumescent foam, I-R2, will be the foam of choice for future testing due its fire retardant and adhesion capabilities. Future directions: Conduct the following experiment in a pipe scenario with the down-selected PU foam. Procedures: PU foam will be cured between in a 304 stainless steel pipe (ID: 4'', OD: 4.5'', Height: 4''). Parameters Used: Compression testing results will be referenced to determine if foam's adhesion strength would be greater its compression strength as its being compressed. Calculations: Compression strength, shear stress, total time elapsed. Conduct further adhesion testing with the down-selected PU foam (I-R2) to be treated as a permanent foaming fixative (PFF). Determine the minimum contact the PFF should have with the substrate for adequate results. Evaluate if PFF's adhesion capabilities is time dependent (3.1.5 of ASTM E3911). Subject PFF to seismic stressors addressed in Safety Basis of Interim Operation documents (SBIO) to further evaluate adhesion capabilities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Materials Data on PuAl3 by Materials Project

PuAl3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to twelve Al atoms to form PuAl12 cuboctahedra that share corners with twelve PuAl12 cuboctahedra, edges with eighteen AlPu4Al8 cuboctahedra, faces with six equivalent PuAl12 cuboctahedra, and faces with six AlPu4Al8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.00 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded to twelve Al atoms to form PuAl12 cuboctahedra that share corners with six AlPu4Al8 cuboctahedra, corners with nine PuAl12 cuboctahedra, edges with twelve AlPu4Al8 cuboctahedra, faces with seven PuAl12 cuboctahedra, and faces with nine AlPu4Al8 cuboctahedra. There are three shorter (2.97 Å) and nine longer (2.99 Å) Pu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Pu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.13 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Pu and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.13 Å. In the third Al site, Al is bonded to four Pu and eight Al atoms to form distorted AlPu4Al8 cuboctahedra that share corners with two equivalent PuAl12 cuboctahedra, corners with ten AlPu4Al8 cuboctahedra, edges with seven PuAl12 cuboctahedra, edges with eight AlPu4Al8 cuboctahedra, faces with four PuAl12 cuboctahedra, and faces with ten AlPu4Al8 cuboctahedra. There are four shorter (2.96 Å) and two longer (3.03 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to four Pu and eight Al atoms to form distorted AlPu4Al8 cuboctahedra that share corners with two equivalent PuAl12 cuboctahedra, corners with ten AlPu4Al8 cuboctahedra, edges with seven PuAl12 cuboctahedra, edges with eight AlPu4Al8 cuboctahedra, faces with four PuAl12 cuboctahedra, and faces with ten AlPu4Al8 cuboctahedra. The Al–Al bond length is 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuGa by Materials Project

PuGa crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to eight equivalent Ga atoms. All Pu–Ga bond lengths are 3.13 Å. In the second Pu site, Pu is bonded in a 8-coordinate geometry to eight equivalent Ga atoms. There are four shorter (3.13 Å) and four longer (3.19 Å) Pu–Ga bond lengths. In the third Pu site, Pu is bonded in a 8-coordinate geometry to eight equivalent Ga atoms. There are four shorter (3.12 Å) and four longer (3.20 Å) Pu–Ga bond lengths. Ga is bonded in a distorted q6 geometry to eight Pu and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2Ni17 by Materials Project

Pu2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.89–3.21 Å. In the second Pu site, Pu is bonded in a 2-coordinate geometry to twenty Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.79–3.11 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two Pu and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.37–2.72 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Pu and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.59 Å. In the third Ni site, Ni is bonded to two equivalent Pu and ten Ni atoms to form NiPu2Ni10 cuboctahedra that share corners with fourteen NiPu2Ni10 cuboctahedra, edges with six equivalent NiPu3Ni9 cuboctahedra, and faces with ten NiPu2Ni10 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the fourth Ni site, Ni is bonded to three Pu and nine Ni atoms to form a mixture of distorted edge, face, and corner-sharing NiPu3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2Co17 by Materials Project

Pu2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Pu–Co bond distances ranging from 2.93–3.27 Å. In the second Pu site, Pu is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Pu–Co bond distances ranging from 2.87–3.13 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Pu and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.68 Å. In the second Co site, Co is bonded to two equivalent Pu and ten Co atoms to form CoPu2Co10 cuboctahedra that share corners with fourteen CoPu3Co9 cuboctahedra, edges with six equivalent CoPu3Co9 cuboctahedra, and faces with ten CoPu2Co10 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.54 Å) Co–Co bond lengths. In the third Co site, Co is bonded to three Pu and nine Co atoms to form distorted CoPu3Co9 cuboctahedra that share corners with fifteen CoPu3Co9 cuboctahedra, edges with eight CoPu3Co9 cuboctahedra, and faces with ten CoPu2Co10 cuboctahedra. There are two shorter (2.44 Å) and one longer (2.59 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 2-coordinate geometry to one Pu and thirteen Co atoms. The Co–Co bond length is 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuNi4 by Materials Project

PuNi4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 9-coordinate geometry to fourteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.82–2.91 Å. In the second Pu site, Pu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.81–3.17 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Pu and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiPu4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.50 Å. In the second Ni site, Ni is bonded to four Pu and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiPu4Ni8 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.50 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pu and nine Ni atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Pu and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.45–2.88 Å.

36 MATERIALS SCIENCE↗