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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pu3Th by Materials Project

Pu3Th is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three 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 four equivalent ThPu12 cuboctahedra, corners with fourteen PuPu8Th4 cuboctahedra, edges with six equivalent ThPu12 cuboctahedra, edges with twelve PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with sixteen PuPu8Th4 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.35–3.51 Å. There are two shorter (3.39 Å) and two longer (3.45 Å) Pu–Th bond lengths. In the second Pu site, Pu is bonded to eight Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with four equivalent ThPu12 cuboctahedra, corners with fourteen PuPu8Th4 cuboctahedra, edges with six equivalent ThPu12 cuboctahedra, edges with twelve PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with sixteen PuPu8Th4 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.35–3.51 Å. There are two shorter (3.39 Å) and two longer (3.45 Å) Pu–Th bond lengths. In the third Pu site, Pu is bonded to eight Pu and four equivalent Th atoms to form PuPu8Th4 cuboctahedra that share corners with four equivalent ThPu12 cuboctahedra, corners with fourteen PuPu8Th4 cuboctahedra, edges with six equivalent ThPu12 cuboctahedra, edges with twelve PuPu8Th4 cuboctahedra, faces with four equivalent ThPu12 cuboctahedra, and faces with sixteen PuPu8Th4 cuboctahedra. There are one shorter (3.38 Å) and one longer (3.51 Å) Pu–Pu bond lengths. There are two shorter (3.39 Å) and two longer (3.45 Å) Pu–Th bond lengths. Th is bonded to twelve Pu atoms to form ThPu12 cuboctahedra that share corners with six equivalent ThPu12 cuboctahedra, corners with twelve PuPu8Th4 cuboctahedra, edges with eighteen PuPu8Th4 cuboctahedra, faces with eight equivalent ThPu12 cuboctahedra, and faces with twelve PuPu8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuTh by Materials Project

PuTh is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to six equivalent Pu and six equivalent Th atoms to form PuPu6Th6 cuboctahedra that share corners with twelve PuPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, edges with twelve equivalent ThPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with twelve equivalent ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. In the second Pu site, Pu is bonded to six equivalent Pu and six Th atoms to form PuPu6Th6 cuboctahedra that share corners with five equivalent ThPu6Th10 cuboctahedra, corners with twelve PuPu6Th6 cuboctahedra, edges with ten ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with fifteen ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. In the third Pu site, Pu is bonded to six equivalent Pu and six Th atoms to form PuPu6Th6 cuboctahedra that share corners with five equivalent ThPu6Th10 cuboctahedra, corners with twelve PuPu6Th6 cuboctahedra, edges with ten ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, faces with six equivalent PuPu6Th6 cuboctahedra, and faces with fifteen ThPu6Th6 cuboctahedra. All Pu–Pu bond lengths are 3.49 Å. All Pu–Th bond lengths are 3.45 Å. There are two inequivalent Th sites. In the first Th site, Th is bonded to six Pu and six equivalent Th atoms to form ThPu6Th6 cuboctahedra that share corners with twelve ThPu6Th6 cuboctahedra, edges with twelve PuPu6Th6 cuboctahedra, edges with twelve ThPu6Th6 cuboctahedra, faces with six equivalent ThPu6Th6 cuboctahedra, and faces with twelve PuPu6Th6 cuboctahedra. All Th–Th bond lengths are 3.49 Å. In the second Th site, Th is bonded to six Pu and ten equivalent Th atoms to form ThPu6Th10 cuboctahedra that share corners with ten PuPu6Th6 cuboctahedra, corners with twelve ThPu6Th6 cuboctahedra, edges with eight PuPu6Th6 cuboctahedra, edges with sixteen ThPu6Th6 cuboctahedra, faces with sixteen equivalent ThPu6Th10 cuboctahedra, and faces with eighteen PuPu6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.49–6.98 Å.

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↗