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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UFeSi by Materials Project

UFeSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to two equivalent U, four equivalent Fe, and five equivalent Si atoms. Both U–U bond lengths are 2.86 Å. There are a spread of U–Fe bond distances ranging from 2.73–2.99 Å. There are a spread of U–Si bond distances ranging from 2.88–2.92 Å. Fe is bonded in a 8-coordinate geometry to four equivalent U and four equivalent Si atoms. There are a spread of Fe–Si bond distances ranging from 2.35–2.45 Å. Si is bonded in a 9-coordinate geometry to five equivalent U and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(FeSi)2 by Materials Project

UFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All U–Si bond lengths are 3.05 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.27 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent U3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Fe2Si7 by Materials Project

U3Fe2Si7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded to twelve Si+2.86- atoms to form a mixture of corner and face-sharing USi12 cuboctahedra. There are a spread of U–Si bond distances ranging from 2.84–2.91 Å. In the second U+4.67+ site, U+4.67+ is bonded in a 10-coordinate geometry to ten Si+2.86- atoms. There are a spread of U–Si bond distances ranging from 2.97–3.13 Å. Fe3+ is bonded in a 5-coordinate geometry to five Si+2.86- atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.28 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 1-coordinate geometry to six equivalent U+4.67+, one Fe3+, and two equivalent Si+2.86- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four U+4.67+, two equivalent Fe3+, and four equivalent Si+2.86- atoms. All Si–Si bond lengths are 2.84 Å. In the third Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four U+4.67+, two equivalent Fe3+, and six Si+2.86- atoms. Both Si–Si bond lengths are 2.90 Å. In the fourth Si+2.86- site, Si+2.86- is bonded in a square co-planar geometry to four equivalent U+4.67+ and four equivalent Si+2.86- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UFe5Si3 by Materials Project

UFe5Si3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent Si atoms. All U–Fe bond lengths are 3.06 Å. All U–Si bond lengths are 3.02 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent U, two equivalent Fe, and four Si atoms. Both Fe–Fe bond lengths are 2.42 Å. There are two shorter (2.28 Å) and two longer (2.42 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 10-coordinate geometry to eight equivalent Fe and six Si atoms. There are two shorter (2.58 Å) and four longer (2.78 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four equivalent U, five Fe, and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U6Fe16Si7 by Materials Project

U6Fe16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.74 Å) and four longer (2.88 Å) U–Fe bond lengths. All U–Si bond lengths are 2.94 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent U, six Fe, and three equivalent Si atoms. There are three shorter (2.54 Å) and three longer (2.59 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.38 Å. In the second Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent U, six Fe, and four Si atoms. All Fe–Fe bond lengths are 2.84 Å. There are one shorter (2.46 Å) and three longer (2.54 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the second Si site, Si is bonded to four equivalent U and eight Fe atoms to form a mixture of face and corner-sharing SiU4Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Fe5Si)2 by Materials Project

UFe10Si2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of U–Fe bond distances ranging from 2.92–3.14 Å. All U–Si bond lengths are 3.14 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to one U, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.93 Å. Both Fe–Si bond lengths are 2.51 Å. In the second Fe site, Fe is bonded to two equivalent U and ten Fe atoms to form FeU2Fe10 cuboctahedra that share corners with four equivalent SiU2Fe8Si2 cuboctahedra, corners with six equivalent FeU2Fe10 cuboctahedra, edges with four equivalent SiU2Fe8Si2 cuboctahedra, faces with two equivalent FeU2Fe10 cuboctahedra, and faces with four equivalent SiU2Fe8Si2 cuboctahedra. There are two shorter (2.38 Å) and four longer (2.41 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, eight Fe, and two equivalent Si atoms. There are one shorter (2.52 Å) and one longer (2.58 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.37 Å. Si is bonded to two equivalent U, eight Fe, and two equivalent Si atoms to form distorted SiU2Fe8Si2 cuboctahedra that share corners with four equivalent FeU2Fe10 cuboctahedra, corners with six equivalent SiU2Fe8Si2 cuboctahedra, edges with four equivalent FeU2Fe10 cuboctahedra, faces with two equivalent SiU2Fe8Si2 cuboctahedra, and faces with four equivalent FeU2Fe10 cuboctahedra. Both Si–Si bond lengths are 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Fe3Si5 by Materials Project

U2Fe3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U3+ is bonded in a 11-coordinate geometry to one Fe2+ and ten Si+2.40- atoms. The U–Fe bond length is 2.79 Å. There are a spread of U–Si bond distances ranging from 2.87–3.11 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one U3+ and five Si+2.40- atoms. There are a spread of Fe–Si bond distances ranging from 2.28–2.40 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.55 Å. There are four inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent U3+, three Fe2+, and two Si+2.40- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent U3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.74 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent U3+, four equivalent Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.75 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent U3+, three Fe2+, and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UFeSi2 by Materials Project

UFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U6+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 3.00–3.13 Å. Fe2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.23–2.37 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 1-coordinate geometry to six equivalent U6+, one Fe2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.32 Å. In the second Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent U6+, four equivalent Fe2+, and four equivalent Si4- atoms. All Si–Si bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Fe5Si)2 by Materials Project

UFe10Si2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to sixteen Fe and four equivalent Si atoms. There are a spread of U–Fe bond distances ranging from 2.85–3.17 Å. All U–Si bond lengths are 3.09 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to one U, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.38–2.91 Å. Both Fe–Si bond lengths are 2.58 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to one U, eleven Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.68 Å. Both Fe–Si bond lengths are 2.54 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent U, eight Fe, and two equivalent Si atoms. All Fe–Fe bond lengths are 2.46 Å. Both Fe–Si bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded to two equivalent U, eight Fe, and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing FeU2Fe8Si2 cuboctahedra. Both Fe–Fe bond lengths are 2.36 Å. Both Fe–Si bond lengths are 2.36 Å. Si is bonded in a 12-coordinate geometry to two equivalent U and ten Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2FeSi3 by Materials Project

U2FeSi3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a distorted q4 geometry to ten Si4- atoms. There are a spread of U–Si bond distances ranging from 2.96–3.04 Å. In the second U+4.50+ site, U+4.50+ is bonded to eight Si4- atoms to form a mixture of distorted corner, edge, and face-sharing USi8 hexagonal bipyramids. There are a spread of U–Si bond distances ranging from 2.90–3.00 Å. Fe3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.31 Å) and two longer (2.32 Å) Fe–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+ and three Si4- atoms. There are one shorter (2.34 Å) and two longer (2.35 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+, two equivalent Fe3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six U+4.50+, one Fe3+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗