Materials Data on PuMnAl by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1717171· OSTI ID:1717171

PuMnAl is Frank-Kasper $$\mu$$ Phase-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. There are a spread of Pu–Pu bond distances ranging from 3.28–3.44 Å. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. In the second Pu site, Pu is bonded in a 9-coordinate geometry to four Pu, seven Mn, and five Al atoms. There are one shorter (2.89 Å) and two longer (3.34 Å) Pu–Pu bond lengths. There are a spread of Pu–Mn bond distances ranging from 3.03–3.24 Å. There are one shorter (3.11 Å) and four longer (3.23 Å) Pu–Al bond lengths. In the third Pu site, Pu is bonded in a 9-coordinate geometry to four Pu, seven Mn, and five Al atoms. There are one shorter (3.28 Å) and two longer (3.34 Å) Pu–Pu bond lengths. There are a spread of Pu–Mn bond distances ranging from 3.03–3.24 Å. There are one shorter (3.11 Å) and four longer (3.23 Å) Pu–Al bond lengths. In the fourth Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. Both Pu–Pu bond lengths are 3.34 Å. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. In the fifth Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. The Pu–Pu bond length is 3.44 Å. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. In the sixth Pu site, Pu is bonded in a 9-coordinate geometry to four Pu, seven Mn, and five Al atoms. There are one shorter (2.89 Å) and one longer (3.28 Å) Pu–Pu bond lengths. There are a spread of Pu–Mn bond distances ranging from 3.03–3.24 Å. There are one shorter (3.11 Å) and four longer (3.23 Å) Pu–Al bond lengths. In the seventh Pu site, Pu is bonded in a 12-coordinate geometry to four Pu, five Mn, and seven Al atoms. There are a spread of Pu–Mn bond distances ranging from 2.99–3.23 Å. There are three shorter (3.16 Å) and four longer (3.19 Å) Pu–Al bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Pu and six Al atoms to form MnPu6Al6 cuboctahedra that share corners with four equivalent AlPu6Mn4Al2 cuboctahedra, corners with fourteen MnPu6Al6 cuboctahedra, edges with six MnPu6Al6 cuboctahedra, faces with four equivalent MnPu6Mn4Al2 cuboctahedra, and faces with fourteen AlPu6Mn4Al2 cuboctahedra. There are a spread of Mn–Al bond distances ranging from 2.65–2.71 Å. In the second Mn site, Mn is bonded to six Pu, four Mn, and two equivalent Al atoms to form MnPu6Mn4Al2 cuboctahedra that share corners with eight MnPu6Al6 cuboctahedra, corners with ten AlPu6Mn4Al2 cuboctahedra, edges with two equivalent MnPu6Mn4Al2 cuboctahedra, edges with four equivalent AlPu6Mn2Al4 cuboctahedra, faces with eight AlPu6Mn4Al2 cuboctahedra, and faces with ten MnPu6Al6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.67–2.77 Å. Both Mn–Al bond lengths are 2.62 Å. In the third Mn site, Mn is bonded to six Pu, four equivalent Mn, and two equivalent Al atoms to form MnPu6Mn4Al2 cuboctahedra that share corners with six MnPu6Al6 cuboctahedra, corners with twelve AlPu6Mn4Al2 cuboctahedra, edges with six MnPu6Al6 cuboctahedra, faces with eight equivalent MnPu6Mn4Al2 cuboctahedra, and faces with ten AlPu6Mn4Al2 cuboctahedra. Both Mn–Al bond lengths are 2.61 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Pu, four Mn, and two equivalent Al atoms to form AlPu6Mn4Al2 cuboctahedra that share corners with four equivalent AlPu6Mn2Al4 cuboctahedra, corners with eight MnPu6Al6 cuboctahedra, edges with six equivalent AlPu6Mn4Al2 cuboctahedra, faces with eight AlPu6Mn4Al2 cuboctahedra, and faces with twelve MnPu6Al6 cuboctahedra. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded to six Pu, two equivalent Mn, and four Al atoms to form AlPu6Mn2Al4 cuboctahedra that share corners with eight AlPu6Mn4Al2 cuboctahedra, corners with ten MnPu6Mn4Al2 cuboctahedra, edges with two equivalent AlPu6Mn2Al4 cuboctahedra, edges with four equivalent MnPu6Mn4Al2 cuboctahedra, faces with eight MnPu6Al6 cuboctahedra, and faces with ten AlPu6Mn4Al2 cuboctahedra. There are one shorter (2.67 Å) and one longer (2.81 Å) Al–Al bond lengths.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1717171
• Report Number(s): mp-1219806
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Mn-Pu
PuMnAl
crystal structure