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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on U6Al8(FeSi)5 by Materials Project

U6Al8(FeSi)5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to four Al and four equivalent Si atoms. There are two shorter (2.86 Å) and two longer (2.95 Å) U–Al bond lengths. All U–Si bond lengths are 2.91 Å. In the second U site, U is bonded in a distorted single-bond geometry to one Fe, six Al, and three Si atoms. The U–Fe bond length is 2.13 Å. There are a spread of U–Al bond distances ranging from 2.82–3.12 Å. There are two shorter (2.97 Å) and one longer (3.12 Å) U–Si bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Al and four equivalent Si atoms. All Fe–Al bond lengths are 2.71 Å. All Fe–Si bond lengths are 2.40 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to one U, one Al, and one Si atom. The Fe–Al bond length is 2.47 Å. The Fe–Si bond length is 2.37 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to four equivalent U, four Al, and two equivalent Si atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.89 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four U, two equivalent Fe, and four equivalent Si atoms. All Al–Si bond lengths are 2.64 Å. In the third Al site, Al is bonded in a 8-coordinate geometry to four U, two equivalent Fe, and two equivalent Al atoms. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four equivalent U, two equivalent Al, and four Si atoms. There are two shorter (2.72 Å) and two longer (2.96 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four U, two Fe, and three Al atoms. In the second Si site, Si is bonded to four equivalent U and eight Al atoms to form face-sharing SiU4Al8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on UAl3Fe7Si2 by Materials Project

UFe7Al3Si2 is beta Uranium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded in a 1-coordinate geometry to thirteen Fe, three Al, and four equivalent Si atoms. There are a spread of U–Fe bond distances ranging from 2.71–3.28 Å. There are a spread of U–Al bond distances ranging from 2.97–3.07 Å. There are two shorter (3.10 Å) and two longer (3.22 Å) U–Si bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one U, six Fe, five Al, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.77 Å. There are a spread of Fe–Al bond distances ranging from 2.52–3.03 Å. Both Fe–Si bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to two equivalent U, four Fe, four Al, and two equivalent Si atoms to form distorted FeU2Al4Fe4Si2 cuboctahedra that share corners with four equivalent SiU2Al3Fe5Si2 cuboctahedra, edges with two equivalent FeU2Al4Fe4Si2 cuboctahedra, edges with two equivalent SiU2Al3Fe5Si2 cuboctahedra, and faces with four equivalent SiU2Al3Fe5Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.71 Å. There are a spread of Fe–Al bond distances ranging from 2.59–2.63 Å. Both Fe–Si bond lengths are 2.39 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, six Fe, two Al, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. There are one shorter (2.58 Å) and one longer (2.67 Å) Fe–Al bond lengths. Both Fe–Si bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, five Fe, three Al, and two equivalent Si atoms. Both Fe–Fe bond lengths are 2.44 Å. There are one shorter (2.57 Å) and two longer (2.61 Å) Fe–Al bond lengths. Both Fe–Si bond lengths are 2.36 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, five Fe, three Al, and two equivalent Si atoms. Both Fe–Fe bond lengths are 2.44 Å. There are two shorter (2.61 Å) and one longer (2.64 Å) Fe–Al bond lengths. Both Fe–Si bond lengths are 2.36 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, seven Fe, and three Al atoms. There are one shorter (2.29 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are a spread of Fe–Al bond distances ranging from 2.46–2.55 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to one U, seven Fe, four Al, and two equivalent Si atoms. There are two shorter (2.85 Å) and two longer (2.96 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.70 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one U, eight Fe, three Al, and two equivalent Si atoms. The Al–Al bond length is 2.49 Å. Both Al–Si bond lengths are 2.64 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one U, eight Fe, three Al, and two equivalent Si atoms. Both Al–Si bond lengths are 2.59 Å. Si is bonded to two equivalent U, five Fe, three Al, and two equivalent Si atoms to form distorted SiU2Al3Fe5Si2 cuboctahedra that share corners with two equivalent FeU2Al4Fe4Si2 cuboctahedra, corners with six equivalent SiU2Al3Fe5Si2 cuboctahedra, an edgeedge with one FeU2Al4Fe4Si2 cuboctahedra, faces with two equivalent FeU2Al4Fe4Si2 cuboctahedra, and faces with two equivalent SiU2Al3Fe5Si2 cuboctahedra. There are one shorter (2.34 Å) and one longer (2.38 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Al8Fe5Si9 by Materials Project

U6Fe5Al8Si9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to two equivalent Fe, four Al, and six Si atoms. Both U–Fe bond lengths are 3.10 Å. There are two shorter (2.95 Å) and two longer (3.22 Å) U–Al bond lengths. There are four shorter (2.88 Å) and two longer (2.89 Å) U–Si bond lengths. In the second U site, U is bonded in a 2-coordinate geometry to three equivalent Fe, six Al, and five Si atoms. There are one shorter (2.90 Å) and two longer (3.06 Å) U–Fe bond lengths. There are a spread of U–Al bond distances ranging from 3.01–3.07 Å. There are a spread of U–Si bond distances ranging from 2.90–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent U, four equivalent Al, and four equivalent Si atoms to form distorted face-sharing FeU4Al4Si4 cuboctahedra. All Fe–Al bond lengths are 2.74 Å. All Fe–Si bond lengths are 2.48 Å. In the second Fe site, Fe is bonded in a 5-coordinate geometry to three equivalent U, one Al, and four Si atoms. The Fe–Al bond length is 2.43 Å. There are a spread of Fe–Si bond distances ranging from 2.30–2.32 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent U, four Al, and four Si atoms. There are two shorter (2.90 Å) and two longer (2.98 Å) Al–Al bond lengths. There are two shorter (2.73 Å) and two longer (2.93 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent U, four Al, and four Si atoms. Both Al–Al bond lengths are 3.07 Å. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to four U, two equivalent Fe, two equivalent Al, and four equivalent Si atoms. All Al–Si bond lengths are 2.60 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four U, two equivalent Fe, two equivalent Al, and four equivalent Si atoms. All Al–Si bond lengths are 2.61 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three U, three equivalent Fe, and three Al atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to four U, two Fe, and three Al atoms. In the third Si site, Si is bonded to four equivalent U and eight Al atoms to form face-sharing SiU4Al8 cuboctahedra.

36 MATERIALS SCIENCE↗