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DOE OSTI2020

Materials Data on LaPu3 by Materials Project

Pu3La 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 equivalent Pu and four equivalent La atoms to form PuLa4Pu8 cuboctahedra that share corners with four equivalent PuLa4Pu8 cuboctahedra, corners with eight equivalent LaPu12 cuboctahedra, edges with twenty-four PuLa4Pu8 cuboctahedra, faces with six equivalent LaPu12 cuboctahedra, and faces with twelve PuLa4Pu8 cuboctahedra. All Pu–Pu bond lengths are 3.48 Å. All Pu–La bond lengths are 3.47 Å. In the second Pu site, Pu is bonded to eight Pu and four equivalent La atoms to form PuLa4Pu8 cuboctahedra that share corners with twelve equivalent PuLa4Pu8 cuboctahedra, edges with eight equivalent LaPu12 cuboctahedra, edges with sixteen PuLa4Pu8 cuboctahedra, faces with four equivalent LaPu12 cuboctahedra, and faces with fourteen PuLa4Pu8 cuboctahedra. All Pu–Pu bond lengths are 3.47 Å. All Pu–La bond lengths are 3.48 Å. La is bonded to twelve Pu atoms to form LaPu12 cuboctahedra that share corners with four equivalent LaPu12 cuboctahedra, corners with eight equivalent PuLa4Pu8 cuboctahedra, edges with eight equivalent LaPu12 cuboctahedra, edges with sixteen equivalent PuLa4Pu8 cuboctahedra, faces with four equivalent LaPu12 cuboctahedra, and faces with fourteen PuLa4Pu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Influences on Subsurface Plutonium and Americium Migration

Plutonium (Pu) has been released to the environment worldwide, including approximately 1.85 × 1015 Bq (200 kg) of Pu from process waste solutions to unconfined soil structures at the Hanford Site in Washington State. The subsurface mobility of Pu is influenced by complex interactions with sediments, groundwater, and any co-contaminants within the waste stream. Previous investigations at Hanford have shown that Pu exists as discrete PuO 2 particles forming before or after disposal, as secondary solid phases formed from waste interactions with sediments as adsorbed/incorporated species, and/or as dissolved species. In this research, new evidence is presented for the existence of PuO 2 , PuO 2 -Bi 2 O 3 composites, and particles from burnt Pu metal in near-surface sediments where Pu-laden acidic process waste was disposed to sediments. Pu and americium (Am) L3 X-ray absorption spectroscopy and density functional theory suggest that, in larger, more crystalline PuO 2 particles, Am formed from radioactive decay is retained in the Pu IV O 2 structure as Am IV . The Pu and Am that were disposed of in an acidic waste stream have since migrated deeper into the subsurface with detection to at least 37 meters below ground surface. In contrast, Pu deposited near the ground surface from neutral pH waste is found to be homogeneously distributed and relatively immobile. Groundwater extractions performed on contaminated sediments indicate that both Pu and Am are recalcitrant, with Am being fractionally less extractable than Pu on a molar basis. These results suggest that the more mobile fraction of Am has migrated from the near-surface and may be present in the deeper sediments as a different phase than Pu. From these results, it is suggested that Pu and Am deposited from acidic wastes were initially mobile and became significantly less mobile as wastes were neutralized within the soil profile.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on Pu5Ir4 by Materials Project

Pu5Ir4 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 in a 6-coordinate geometry to six Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.63–3.20 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.67–2.91 Å. In the third Pu site, Pu is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of Pu–Ir bond distances ranging from 2.77–3.23 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to eight Pu and one Ir atom. The Ir–Ir bond length is 2.78 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to eight Pu and one Ir atom. In the third Ir site, Ir is bonded in a 5-coordinate geometry to eight Pu and one Ir atom. The Ir–Ir bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu5Os3 by Materials Project

Pu5Os3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to four Os atoms to form distorted edge-sharing PuOs4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Pu–Os bond lengths. In the second Pu site, Pu is bonded in a 6-coordinate geometry to six Os atoms. There are a spread of Pu–Os bond distances ranging from 2.94–3.19 Å. In the third Pu site, Pu is bonded in a 6-coordinate geometry to six Os atoms. There are a spread of Pu–Os bond distances ranging from 2.93–3.19 Å. There are three inequivalent Os sites. In the first Os site, Os is bonded in a 10-coordinate geometry to eight Pu and two equivalent Os atoms. Both Os–Os bond lengths are 2.77 Å. In the second Os site, Os is bonded in a 10-coordinate geometry to ten Pu atoms. In the third Os site, Os is bonded in a 10-coordinate geometry to ten Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuGaRh by Materials Project

PuRhGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to five Rh and six Ga atoms. There are four shorter (2.87 Å) and one longer (2.88 Å) Pu–Rh bond lengths. There are two shorter (3.07 Å) and four longer (3.19 Å) Pu–Ga bond lengths. In the second Pu site, Pu is bonded in a 5-coordinate geometry to five Rh and six Ga atoms. There are two shorter (2.87 Å) and three longer (2.88 Å) Pu–Rh bond lengths. There are two shorter (3.06 Å) and four longer (3.19 Å) Pu–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Pu and three Ga atoms. There are two shorter (2.66 Å) and one longer (2.67 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three Pu and six Ga atoms. All Rh–Ga bond lengths are 2.62 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to six Pu and four Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to six Pu and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuAlCo by Materials Project

PuCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to five Co and six Al atoms. There are one shorter (2.73 Å) and four longer (2.78 Å) Pu–Co bond lengths. There are two shorter (2.94 Å) and four longer (3.12 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded in a 5-coordinate geometry to five Co and six Al atoms. There are a spread of Pu–Co bond distances ranging from 2.73–2.78 Å. There are a spread of Pu–Al bond distances ranging from 2.94–3.12 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Pu and three Al atoms. All Co–Al bond lengths are 2.49 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Pu and six Al atoms. All Co–Al bond lengths are 2.53 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to six Pu, four Co, and two equivalent Al atoms. Both Al–Al bond lengths are 2.63 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Pu, four Co, and two Al atoms. The Al–Al bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2ReB6 by Materials Project

Pu2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pu+4.50+ sites. In the first Pu+4.50+ site, Pu+4.50+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of Pu–B bond distances ranging from 2.65–2.79 Å. In the second Pu+4.50+ site, Pu+4.50+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Pu–B bond distances ranging from 2.63–2.70 Å. Re3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 8-coordinate geometry to six Pu+4.50+ and two B2- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) B–B bond length. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Pu+4.50+, two equivalent Re3+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.83 Å. In the third B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuGaNi by Materials Project

PuNiGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 11-coordinate geometry to five Ni and six Ga atoms. There are four shorter (2.83 Å) and one longer (2.88 Å) Pu–Ni bond lengths. There are two shorter (3.07 Å) and four longer (3.17 Å) Pu–Ga bond lengths. In the second Pu site, Pu is bonded in a 11-coordinate geometry to five Ni and six Ga atoms. There are two shorter (2.84 Å) and three longer (2.85 Å) Pu–Ni bond lengths. There are a spread of Pu–Ga bond distances ranging from 3.05–3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pu and three Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.64–2.68 Å. In the second Ni site, Ni is bonded in a distorted q6 geometry to three Pu and six Ga atoms. There are four shorter (2.55 Å) and two longer (2.57 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six Pu, four Ni, and two equivalent Ga atoms to form distorted face-sharing GaPu6Ga2Ni4 cuboctahedra. Both Ga–Ga bond lengths are 2.84 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Pu, four Ni, and two Ga atoms. The Ga–Ga bond length is 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuAlNi by Materials Project

PuNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to five Ni and six Al atoms. There are one shorter (2.77 Å) and four longer (2.81 Å) Pu–Ni bond lengths. There are two shorter (2.97 Å) and four longer (3.16 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded in a 5-coordinate geometry to five Ni and six Al atoms. There are a spread of Pu–Ni bond distances ranging from 2.79–2.81 Å. There are a spread of Pu–Al bond distances ranging from 2.96–3.18 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pu and three Al atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Ni–Al bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pu and six Al atoms. All Ni–Al bond lengths are 2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to six Pu, four Ni, and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to six Pu, four Ni, and two Al atoms. The Al–Al bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Influence of ethylenediaminetetraacetic acid on the long-term oxidation state distribution of plutonium

Here, spectrophotometry was used to study the effect of EDTA on plutonium oxidation state distribution as a function of time, pH, and ligand-to-metal ratio (L/M) under anoxic conditions. Novel Pu(V)-EDTA absorption bands were identified at 571, 993, 1105, and 1150 nm with molar absorption coefficients of 15 ± 1, 6 ± 1, 10 ± 1, and 10 ± 1 cm –1 M –1 , respectively. Pu(V)-EDTA spectral changes occurred at L/M < 1, indicating only Pu V O 2 (EDTA) 3- formed with logK = 3.6 ± 0.3. Time-resolved experiments showed EDTA drastically increased the Pu(V/VI) reduction rate, which we propose is driven by amine lone-pair electron donation and the oxidative decarboxylation of EDTA. Oxidation of Pu(III)-EDTA to Pu(IV)-EDTA occurred on a slower time scale (110–237 days) than previously reported (<15 min) and is hypothesized to be radiolysis driven. Pu(V/VI)-EDTA and Pu(III)-EDTA both approached Pu(IV)-EDTA stabilization over time, yet Pu(V/VI)-EDTA solubility data was ≥ 1.0 log 10 units higher than predicted by Pu(IV)-EDTA solubility models, indicating that current thermodynamic models are incomplete. Ultimately, the data show EDTA preferentially stabilizes Pu(IV) over time regardless of initial oxidation state, but Pu(V)-EDTA can persist under environmentally-relevant conditions, emphasizing the need to continue investigating redox reactions, speciation, and behavior of these complexes to support the transuranic waste disposal and surface remediation/containment efforts.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on Pu3Sc by Materials Project

Pu3Sc is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a distorted body-centered cubic geometry to four equivalent Pu and four equivalent Sc atoms. All Pu–Pu bond lengths are 3.07 Å. All Pu–Sc bond lengths are 3.07 Å. In the second Pu site, Pu is bonded in a 8-coordinate geometry to eight equivalent Pu and six equivalent Sc atoms. All Pu–Sc bond lengths are 3.55 Å. Sc is bonded in a distorted body-centered cubic geometry to fourteen Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Au by Materials Project

Pu3Au is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to four equivalent Pu and four equivalent Au atoms to form a mixture of distorted corner, edge, and face-sharing PuPu4Au4 tetrahedra. All Pu–Pu bond lengths are 2.92 Å. All Pu–Au bond lengths are 2.92 Å. In the second Pu site, Pu is bonded in a 8-coordinate geometry to eight equivalent Pu and six equivalent Au atoms. All Pu–Au bond lengths are 3.37 Å. Au is bonded in a distorted body-centered cubic geometry to fourteen Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmPu3 by Materials Project

Pu3Tm 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 Tm atoms to form PuTm4Pu8 cuboctahedra that share corners with twelve equivalent PuTm4Pu8 cuboctahedra, edges with eight equivalent TmPu12 cuboctahedra, edges with sixteen PuTm4Pu8 cuboctahedra, faces with four equivalent TmPu12 cuboctahedra, and faces with fourteen PuTm4Pu8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.40 Å) Pu–Pu bond lengths. All Pu–Tm bond lengths are 3.39 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Tm atoms to form PuTm4Pu8 cuboctahedra that share corners with four equivalent PuTm4Pu8 cuboctahedra, corners with eight equivalent TmPu12 cuboctahedra, edges with twenty-four PuTm4Pu8 cuboctahedra, faces with six equivalent TmPu12 cuboctahedra, and faces with twelve PuTm4Pu8 cuboctahedra. All Pu–Tm bond lengths are 3.40 Å. Tm is bonded to twelve Pu atoms to form TmPu12 cuboctahedra that share corners with four equivalent TmPu12 cuboctahedra, corners with eight equivalent PuTm4Pu8 cuboctahedra, edges with eight equivalent TmPu12 cuboctahedra, edges with sixteen equivalent PuTm4Pu8 cuboctahedra, faces with four equivalent TmPu12 cuboctahedra, and faces with fourteen PuTm4Pu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPu3 by Materials Project

Pu3Yb 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 Yb atoms to form PuYb4Pu8 cuboctahedra that share corners with twelve equivalent PuYb4Pu8 cuboctahedra, edges with eight equivalent YbPu12 cuboctahedra, edges with sixteen PuYb4Pu8 cuboctahedra, faces with four equivalent YbPu12 cuboctahedra, and faces with fourteen PuYb4Pu8 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.46 Å) Pu–Pu bond lengths. All Pu–Yb bond lengths are 3.46 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Yb atoms to form PuYb4Pu8 cuboctahedra that share corners with four equivalent PuYb4Pu8 cuboctahedra, corners with eight equivalent YbPu12 cuboctahedra, edges with twenty-four PuYb4Pu8 cuboctahedra, faces with six equivalent YbPu12 cuboctahedra, and faces with twelve PuYb4Pu8 cuboctahedra. All Pu–Yb bond lengths are 3.43 Å. Yb is bonded to twelve Pu atoms to form YbPu12 cuboctahedra that share corners with four equivalent YbPu12 cuboctahedra, corners with eight equivalent PuYb4Pu8 cuboctahedra, edges with eight equivalent YbPu12 cuboctahedra, edges with sixteen equivalent PuYb4Pu8 cuboctahedra, faces with four equivalent YbPu12 cuboctahedra, and faces with fourteen PuYb4Pu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdPu3 by Materials Project

Pu3Nd 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 Nd atoms to form PuNd4Pu8 cuboctahedra that share corners with twelve equivalent PuNd4Pu8 cuboctahedra, edges with eight equivalent NdPu12 cuboctahedra, edges with sixteen PuNd4Pu8 cuboctahedra, faces with four equivalent NdPu12 cuboctahedra, and faces with fourteen PuNd4Pu8 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.47 Å) Pu–Pu bond lengths. All Pu–Nd bond lengths are 3.47 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Nd atoms to form PuNd4Pu8 cuboctahedra that share corners with four equivalent PuNd4Pu8 cuboctahedra, corners with eight equivalent NdPu12 cuboctahedra, edges with twenty-four PuNd4Pu8 cuboctahedra, faces with six equivalent NdPu12 cuboctahedra, and faces with twelve PuNd4Pu8 cuboctahedra. All Pu–Nd bond lengths are 3.44 Å. Nd is bonded to twelve Pu atoms to form NdPu12 cuboctahedra that share corners with four equivalent NdPu12 cuboctahedra, corners with eight equivalent PuNd4Pu8 cuboctahedra, edges with eight equivalent NdPu12 cuboctahedra, edges with sixteen equivalent PuNd4Pu8 cuboctahedra, faces with four equivalent NdPu12 cuboctahedra, and faces with fourteen PuNd4Pu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Zr by Materials Project

Pu3Zr 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 Zr atoms to form PuPu8Zr4 cuboctahedra that share corners with twelve equivalent PuPu8Zr4 cuboctahedra, edges with eight equivalent ZrPu12 cuboctahedra, edges with sixteen PuPu8Zr4 cuboctahedra, faces with four equivalent ZrPu12 cuboctahedra, and faces with fourteen PuPu8Zr4 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.25 Å) Pu–Pu bond lengths. All Pu–Zr bond lengths are 3.22 Å. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Zr atoms to form PuPu8Zr4 cuboctahedra that share corners with four equivalent PuPu8Zr4 cuboctahedra, corners with eight equivalent ZrPu12 cuboctahedra, edges with twenty-four PuPu8Zr4 cuboctahedra, faces with six equivalent ZrPu12 cuboctahedra, and faces with twelve PuPu8Zr4 cuboctahedra. All Pu–Zr bond lengths are 3.25 Å. Zr is bonded to twelve Pu atoms to form ZrPu12 cuboctahedra that share corners with four equivalent ZrPu12 cuboctahedra, corners with eight equivalent PuPu8Zr4 cuboctahedra, edges with eight equivalent ZrPu12 cuboctahedra, edges with sixteen equivalent PuPu8Zr4 cuboctahedra, faces with four equivalent ZrPu12 cuboctahedra, and faces with fourteen PuPu8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Ru by Materials Project

Pu3Ru 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 Ru atoms to form distorted PuPu8Ru4 cuboctahedra that share corners with twelve equivalent PuPu8Ru4 cuboctahedra, edges with eight equivalent PuPu8Ru4 cuboctahedra, edges with eight equivalent RuPu12 cuboctahedra, faces with four equivalent RuPu12 cuboctahedra, and faces with ten equivalent PuPu8Ru4 cuboctahedra. There are four shorter (2.85 Å) and four longer (3.25 Å) Pu–Pu bond lengths. All Pu–Ru bond lengths are 3.25 Å. In the second Pu site, Pu is bonded in a square co-planar geometry to eight equivalent Pu and four equivalent Ru atoms. All Pu–Ru bond lengths are 2.85 Å. Ru is bonded to twelve Pu atoms to form distorted RuPu12 cuboctahedra that share corners with four equivalent RuPu12 cuboctahedra, edges with eight equivalent RuPu12 cuboctahedra, edges with sixteen equivalent PuPu8Ru4 cuboctahedra, faces with four equivalent RuPu12 cuboctahedra, and faces with eight equivalent PuPu8Ru4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YPu3 by Materials Project

Pu3Y 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 Y atoms to form PuY4Pu8 cuboctahedra that share corners with four equivalent YPu12 cuboctahedra, corners with fourteen equivalent PuY4Pu8 cuboctahedra, edges with six equivalent YPu12 cuboctahedra, edges with twelve PuY4Pu8 cuboctahedra, faces with four equivalent YPu12 cuboctahedra, and faces with sixteen PuY4Pu8 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.35–3.51 Å. There are two shorter (3.43 Å) and two longer (3.45 Å) Pu–Y bond lengths. In the second Pu site, Pu is bonded to eight equivalent Pu and four equivalent Y atoms to form PuY4Pu8 cuboctahedra that share corners with four equivalent YPu12 cuboctahedra, corners with fourteen PuY4Pu8 cuboctahedra, edges with six equivalent YPu12 cuboctahedra, edges with twelve equivalent PuY4Pu8 cuboctahedra, faces with four equivalent YPu12 cuboctahedra, and faces with sixteen PuY4Pu8 cuboctahedra. There are two shorter (3.43 Å) and two longer (3.45 Å) Pu–Y bond lengths. Y is bonded to twelve Pu atoms to form YPu12 cuboctahedra that share corners with six equivalent YPu12 cuboctahedra, corners with twelve PuY4Pu8 cuboctahedra, edges with eighteen PuY4Pu8 cuboctahedra, faces with eight equivalent YPu12 cuboctahedra, and faces with twelve PuY4Pu8 cuboctahedra.

36 MATERIALS SCIENCE↗