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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↗
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↗